Volume 110
Main Index

Issue 01

p 1 DOI: 10.1021/jp058271p

Blue Shift in X−H Stretching Frequency of Molecules Due to Confinement O. Shameema, C. N. Ramachandran, and N. Sathyamurthy pp 2–4 DOI: 10.1021/jp056027s

Oxidation State of BZ Reaction Mixtures Sabrina G. Sobel, Harold M. Hastings, and Richard J. Field pp 5–7 DOI: 10.1021/jp056098r

Molecular Conformations and Relative Stabilities Can Be as Demanding of the Electronic Structure Method as Intermolecular Calculations Tanja van Mourik, Panagiotis G. Karamertzanis, and Sarah L. Price pp 8–12 DOI: 10.1021/jp0563181

Molecular Dynamics Study of Translational and Rotational Diffusion in Liquid Ortho-terphenyl R. J. Berry, D. Rigby, D. Duan, and M. Schwartz pp 13–19 DOI: 10.1021/jp053797v

Correlations of Structure and Rates of Energy Transfer for Through-Bond Energy-Transfer Cassettes T. G. Kim, J. C. Castro, A. Loudet, J. G.-S. Jiao, R. M. Hochstrasser, K. Burgess, and M. R. Topp pp 20–27 DOI: 10.1021/jp053388z

TICT Formation in Para- and Meta-Derivatives of N-Phenylpyrrole Sukumaran Murali and Wolfgang Rettig pp 28–37 DOI: 10.1021/jp053878r

Picosecond X-ray Absorption Spectroscopy of a Photoinduced Iron(II) Spin Crossover Reaction in Solution Munira Khalil, Matthew A. Marcus, Amanda L. Smeigh, James K. McCusker, Henry H. W. Chong, and Robert W. Schoenlein pp 38–44 DOI: 10.1021/jp055002q Supporting Info

Spectral Identification of Specific Photophysics of Cy5 by Means of Ensemble and Single Molecule Measurements Zhengxi Huang, Dongmei Ji, Sufan Wang, and Andong Xia, Felix Koberling, Matthias Patting, and Rainer Erdmann pp 45–50 DOI: 10.1021/jp0562936 Supporting Info

FTIR and ab Initio Study of the 1/1 Complex between Water and Carbon Dioxide in Solid Nitrogen A. Schriver, L. Schriver-Mazzuoli, P. Chaquin and E. Dumont pp 51–56 DOI: 10.1021/jp0581328

Interpretation of Unusual Absorption Bandwidths and Resonance Raman Intensities in Excited State Mixed Valence Jenny V. Lockard, Guadalupe Valverde, Daniel Neuhauser, and Jeffrey I. Zink, Yun Luo, Michael N. Weaver, and Stephen F. Nelsen pp 57–66 DOI: 10.1021/jp055880o

Solvatochromic Behavior of Donor−Acceptor-Polyenes: Dimethylamino-cyano-diphenylbutadiene Hani El-Gezawy, Wolfgang Rettig, and René Lapouyade pp 67–75 DOI: 10.1021/jp053228n Supporting Info

Structure and Vibrational Spectra of Mononitrated Benzo[a]pyrenes Kefa K. Onchoke, Christopher M. Hadad, and Prabir K. Dutta pp 76–84 DOI: 10.1021/jp054881d Supporting Info

On the Structure and Chemical Bonding of Tri-Tungsten Oxide Clusters W3On- and W3On (n = 7−10): W3O8 As A Potential Molecular Model for O-Deficient Defect Sites in Tungsten Oxides Xin Huang, Hua-Jin Zhai, Jun Li, and Lai-Sheng Wang pp 85–92 DOI: 10.1021/jp055325m

An Experimental and Theoretical Study of the Reactions OIO + NO and OIO + OH J. M. C. Plane, D. M. Joseph, B. J. Allan, S. H. Ashworth, and J. S. Francisco pp 93–100 DOI: 10.1021/jp055364y

Ab Initio Dynamic Study of the Reaction of Cl2LaR (R = H, CH3) with H2 Christophe Raynaud, Jean-Pierre Daudey, Franck Jolibois, and Laurent Maron pp 101–105 DOI: 10.1021/jp050771v

Kinetics of the Reaction of SH and SD with NO2 Scott C. Herndon and A. R. Ravishankara pp 106–113 DOI: 10.1021/jp053918r

Experimental and Modeling Study of Methyl Cyclohexane Pyrolysis and Oxidation J. P. Orme, H. J. Curran, and J. M. Simmie pp 114–131 DOI: 10.1021/jp0543678

Ab Initio Study of the Role of Entropy in the Kinetics of Acetylene Production in Filament-Assisted Diamond Growth Environments Yanxin Li and Donald W. Brenner, Xialan Dong, Chiachung Sun pp 132–140 DOI: 10.1021/jp054914p Supporting Info

Study of the Carbon-13 and Deuterium Kinetic Isotope Effects in the Cl and OH Reactions of CH4 and CH3Cl Stig R. Sellevåg, Gunnar Nyman, and Claus J. Nielsen pp 141–152 DOI: 10.1021/jp0549778 Supporting Info

Intramolecular SN2 Reaction Caused by Photoionization of Benzene Chloride−NH3 Complex: Direct ab Initio Molecular Dynamics Study Hiroto Tachikawa pp 153–159 DOI: 10.1021/jp0550659

Room Temperature and Shock Tube Study of the Reaction HCO + O2 Using the Photolysis of Glyoxal as an Efficient HCO Source M. Colberg and G. Friedrichs pp 160–170 DOI: 10.1021/jp055168r Supporting Info

Low-Frequency Raman Spectra of Nitric Acid Hydrates Hinrich Grothe, Cathrine E. Lund Myhre, and Claus J. Nielsen pp 171–176 DOI: 10.1021/jp055521t

Molecule-Based Photonically Switched Half and Full Adder Françoise Remacle, Rainer Weinkauf, and Raphael D. Levine pp 177–184 DOI: 10.1021/jp0557417

Thermochemical Properties of HxNO Molecules and Ions from ab Initio Electronic Structure Theory David A. Dixon, Joseph S. Francisco, Yuri Alexeev pp 185–191 DOI: 10.1021/jp054642q Supporting Info

Kinetic and Thermodynamic Properties of the Aminoxyl (NH2O•) Radical Johan Lind and Gábor Merényi pp 192–197 DOI: 10.1021/jp054747t

Silicate Glass and Mineral Dissolution: Calculated Reaction Paths and Activation Energies for Hydrolysis of a Q3 Si by H3O+ Using Ab Initio Methods Louise J. Criscenti, James D. Kubicki, and Susan L. Brantley pp 198–206 DOI: 10.1021/jp044360a

Reaction Paths of the [2 + 2] Cycloaddition of X=C=Y Molecules (X, Y = S or O or CH2). Ab Initio Study Joanna E. Rode and Jan Cz. Dobrowolski pp 207–218 DOI: 10.1021/jp0522260 Supporting Info

Theoretical Studies on Blue versus Red Shifts in Diglyme−M+−X- (M = Li, Na, and K and X = CF3SO3, PF6, and (CF3SO2)2N)) Nilesh R. Dhumal and Shridhar P. Gejji pp 219–227 DOI: 10.1021/jp054209g

Use of Oxidation-State Differences and Molecular Orbitals to Interpret Bonding in the Series ONXYZ (X, Y, Z = H, F, Cl), HNNX3, HNNX2Y, and HNNXY2 (X, Y = H, F) and OCX3-, OCX2Y-, and OCXY2- (X, Y = H, F) James Tyrrell pp 228–233 DOI: 10.1021/jp055074h

Carbon Chemical Shift Tensor Components in Quinolines and Quinoline N-Oxides Leah B. Casabianca, Caitlyn M. Faller, and Angel C. de Dios pp 234–240 DOI: 10.1021/jp055372e

Two-Photon Excitation of Substituted Enediynes John F. Kauffman and Joseph M. Turner, Igor V. Alabugin, Boris Breiner, and Serguei V. Kovalenko, Ekaterina A. Badaeva, Artëm Masunov, Sergei Tretiak pp 241–251 DOI: 10.1021/jp056127y Supporting Info

Intercluster Reactivity of Metalloaromatic and Antiaromatic Compounds and Their Applications in Molecular Electronics: A Theoretical Investigation Sharan Shetty, Rahul Kar, Dilip G. Kanhere, and Sourav Pal pp 252–256 DOI: 10.1021/jp053818l Supporting Info

Correlations and Predictions of pKa Values of Fluorophenols and Bromophenols Using Hydrogen-Bonded Complexes with Ammonia Jun Han and Fu-Ming Tao pp 257–263 DOI: 10.1021/jp052824e Supporting Info

Estimation of Molecular Properties by High-Dimensional Model Representation Michael Y. Hayes, Baiqing Li, and Herschel Rabitz pp 264–272 DOI: 10.1021/jp053197w

Displacement of Cu(II) by Ag(I) in Solvated Metal Sulfides. A DFT and AIM Computational Study James R. Kramer, Nick H. Werstiuk and Boris Ni pp 273–280 DOI: 10.1021/jp0543375 Supporting Info

BAC-MP4 Predictions of Thermochemistry for Gas-Phase Indium Compounds in the In−H−C−O−Cl System Andrew J. Skulan, Ida M. B. Nielsen, Carl F. Melius, and Mark D. Allendorf pp 281–290 DOI: 10.1021/jp058195q Supporting Info

Efficient Strategies for Accurate Calculations of Electronic Excitation and Ionization Energies: Theory and Application to the Dehydro-m-xylylene Anion Lyudmila V. Slipchenko and Anna I. Krylov pp 291–298 DOI: 10.1021/jp0542827

Comparative Studies of Hyperhomodesmotic Reactions for the Calculation of Standard Heats of Formation of Fullerenes Cheng H. Sun, Gao Q. Lu, and Hui M. Cheng pp 299–302 DOI: 10.1021/jp054823s

Prediction of Accurate Anharmonic Experimental Vibrational Frequencies for Water Clusters, (H2O)n, n = 2−5 Meghan E. Dunn, Timothy M. Evans, Karl N. Kirschner, and George C. Shields pp 303–309 DOI: 10.1021/jp054958y Supporting Info

Singlet Energy Transfer in Porphyrin-Based Donor−Bridge−Acceptor Systems: Interaction between Bridge Length and Bridge Energy Karin Pettersson, Alexander Kyrychenko, Elin Rönnow, Thomas Ljungdahl, Jerker Mårtensson, and Bo Albinsson pp 310–318 DOI: 10.1021/jp053819d Supporting Info

Interplay between Barrier Width and Height in Electron Tunneling: Photoinduced Electron Transfer in Porphyrin-Based Donor−Bridge−Acceptor Systems Karin Pettersson, Joanna Wiberg, Thomas Ljungdahl, Jerker Mårtensson, and Bo Albinsson pp 319–326 DOI: 10.1021/jp054420s

Issue 02

Autobiographical Notes by Donald G. Truhlar Donald G. Truhlar pp 327–329 DOI: 10.1021/jp058265t

Publications of Donald G. Truhlar pp 330–357 DOI: 10.1021/jp058267d

Students, Associates, and Visiting Collaborators of Donald G. Truhlar p 358 DOI: 10.1021/jp058266l

Curriculum Vitae of Donald G. Truhlar pp 359–360 DOI: 10.1021/jp055732y

Quantum Dynamics Study on the Product Branching for the C(3P) + C2H2 Reaction: cyclic-C3H versus linear-C3H Toshiyuki Takayanagi pp 361–366 DOI: 10.1021/jp0510037

Is the Mechanism of the [2+2] Cycloaddition of Cyclopentyne to Ethylene Concerted or Biradical? A Completely Renormalized Coupled Cluster Study Armaan Kınal and Piotr Piecuch pp 367–378 DOI: 10.1021/jp0513216 Supporting Info

Including Anharmonicity in the Calculation of Rate Constants. 1. The HCN/HNC Isomerization Reaction Alan D. Isaacson pp 379–388 DOI: 10.1021/jp058113y Supporting Info

Isotopic Branching in (He, HD+) Collisions Ashwani Kumar Tiwari, Aditya Narayan Panda, and N. Sathyamurthy pp 389–395 DOI: 10.1021/jp051796x

Scaling Dynamical Correlation Energy from Density Functional Theory Correlation Functionals B. Ramachandran pp 396–403 DOI: 10.1021/jp050584x

Ab Initio MRD-CI Study of the Spectrum of the TeO Molecule Employing Relativistic Effective Core Potentials Vidisha Rai-Constapel, Heinz-Peter Liebermann, and Robert J. Buenker, Sachchida N. Rai pp 404–411 DOI: 10.1021/jp052400k

Modulation of Fragmental Charge Transfer via Hydrogen Bonds. Direct Measurement of Electronic Contributions Roie Yerushalmi, Alexander Brandis, Varda Rosenbach-Belkin, Kim K. Baldridge, and Avigdor Scherz pp 412–421 DOI: 10.1021/jp052809+

A Quasiclassical Trajectory Study of Collisional Energy Transfer and Dissociation in He + H2(v,j) Using a New Potential Energy Surface M. E. Mandy and G. J. McNamara pp 422–428 DOI: 10.1021/jp0529319

Solubility of Water in a Benzene−Cyclohexane Mixture Sudha Dorairaj, Jonggu Jeon, and Hyung J. Kim pp 429–435 DOI: 10.1021/jp053578+

A Simple Picture for the Rotational Enhancement of the Rate for the F + HCl → HF + Cl Reaction: A Dynamical Study Using a New ab initio Potential Energy Surface Michael Y. Hayes, Michael P. Deskevich, David J. Nesbitt, Kaito Takahashi, and Rex T. Skodje pp 436–444 DOI: 10.1021/jp0535745

Ab Initio Potential Energy and Dipole Moment Surfaces of (H2O)2 Xinchuan Huang, Bastiaan J. Braams, and Joel M. Bowman pp 445–451 DOI: 10.1021/jp053583d

Computational Studies of the Coordination Stereochemistry, Bonding, and Metal Selectivity of Mercury Hui-Chung Tai and Carmay Lim pp 452–462 DOI: 10.1021/jp0529826 Supporting Info

Insight into Catalytically Relevant Correlated Motions in Human Purine Nucleoside Phosphorylase Sara Núñez, Corin Wing, Dimitri Antoniou, Vern L. Schramm, and Steven D. Schwartz pp 463–472 DOI: 10.1021/jp051277u Supporting Info

Kinetics of the Hydrogen Abstraction OH + Alkane → H2O + Alkyl Reaction Class: An Application of the Reaction Class Transition State Theory Lam K. Huynh, Artur Ratkiewicz, and Thanh N. Truong pp 473–484 DOI: 10.1021/jp051280d

New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN from a Multiproperty Fit to Accurate ab Initio Energies and Rovibrational Calculations A. J. C. Varandas and S. P. J. Rodrigues pp 485–493 DOI: 10.1021/jp051434p

Pseudo-Two-Dimensional Structures (HXYH)3n2H6n (XY = GaN, SiC, GeC, SiSi, or GeGe; n = 1−3): Density Functional Characterization of Structures and Energetics Bethany L. Kormos, Christopher J. Cramer, and Wayne L. Gladfelter pp 494–502 DOI: 10.1021/jp051885+

Activation Free Energy of Catechol O-Methyltransferase. Corrections to the Potential of Mean Force Maite Roca and Vicente Moliner, J. Javier Ruiz-Pernía, Estanislao Silla, and Iñaki Tuñón pp 503–509 DOI: 10.1021/jp0520953

Benzoderivatives of Nucleic Acid Bases as Modified DNA Building Blocks Oscar Huertas, José Ramón Blas, Ignacio Soteras, Modesto Orozco, and F. Javier Luque pp 510–518 DOI: 10.1021/jp052126u Supporting Info

Modeling Styrene−Styrene Interactions Ivana Adamovic, Hui Li, Monica H. Lamm, and Mark S. Gordon pp 519–525 DOI: 10.1021/jp058140o

Dynamics and Kinetics of Heat Transfer at the Interface of Model Diamond {111} Nanosurfaces Oleg A. Mazyar and William L. Hase pp 526–536 DOI: 10.1021/jp0521961

Analytical Potential Energy Surface Describing Abstraction Reactions in Asymmetrically substituted Polyatomic Systems of Type CX3Y + A→ Products Cipriano Rangel and Joaquín Espinosa-García pp 537–547 DOI: 10.1021/jp052297z

Toward Theoretical Analyis of Long-Range Proton Transfer Kinetics in Biomolecular Pumps P. H. König, N. Ghosh, M. Hoffmann, M. Elstner, E. Tajkhorshid, Th. Frauenheim, and Q. Cui pp 548–563 DOI: 10.1021/jp052328q

Transition-State Energy and Geometry, Exothermicity, and van der Waals Wells on the F + H2 → FH + H Ground-State Surface Calculated at the r12-ACPF-2 Level Wim Cardoen, Robert Gdanitz, and Jack Simons pp 564–571 DOI: 10.1021/jp052318p

Systematic Approach to Understanding Macrolide−Ribosome Interactions: NMR and Modeling Studies of Oleandomycin and Its Derivatives Predrag Novak, Iva Tatić, Predrag Tepeš, Sanja Koštrun, and Jill Barber pp 572–579 DOI: 10.1021/jp0526243 Supporting Info

Oxygen Accessibility to Ribonuclease A: Quantitative Interpretation of Nuclear Spin Relaxation Induced by a Freely Diffusing Paramagnet Ching-Ling Teng, Brian Hinderliter, and Robert G. Bryant pp 580–588 DOI: 10.1021/jp0526593 Supporting Info

Importance of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling in Transition State Theory with Semiclassical Tunneling. A Test Case: The H2 + Cl Hydrogen Abstraction Reaction Jorge A. Sansón, María-Luz Sánchez, and José C. Corchado pp 589–599 DOI: 10.1021/jp052849d

Dynamics of the Concerted Triple Proton Transfer in Cyclic Water Trimer Using the Multiconfiguration Molecular Mechanics Algorithm Yangsoo Kim and Yongho Kim pp 600–608 DOI: 10.1021/jp0530193 Supporting Info

Oxygen Interstitials in Superconducting La2CuO4: Their Valence State and Role Kee Hag Lee and Roald Hoffmann pp 609–617 DOI: 10.1021/jp053154f

Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer around a Three-State Conical Intersection in Malonaldehyde Joshua D. Coe and Todd J. Martínez pp 618–630 DOI: 10.1021/jp0535339 Supporting Info

A Multistate Empirical Valence Bond Description of Protonatable Amino Acids C. Mark Maupin, Kim F. Wong, Alexander V. Soudackov, Sun Kim, and Gregory A. Voth pp 631–639 DOI: 10.1021/jp053596r Supporting Info

Simulating Fluid-Phase Equilibria of Water from First Principles Matthew J. McGrath, J. Ilja Siepmann, I-Feng W. Kuo, Christopher J. Mundy, Joost VandeVondele, Jürg Hutter, Fawzi Mohamed, and Matthias Krack pp 640–646 DOI: 10.1021/jp0535947

Conformational Landscape of (R,R)-Pterocarpans with Biological Activity in Vacuo and in Aqueous Solution (PCM and/or Water Clusters) Giuliano Alagona and Caterina Ghio pp 647–659 DOI: 10.1021/jp053612k Supporting Info

Uptake of Phenol on Aerosol Particles Hanne Falsig, Allan Gross, Jacob Kongsted, Anders Osted, Marianne Sloth, and Kurt V. Mikkelsen, Ove Christiansen pp 660–670 DOI: 10.1021/jp0536201

Effect of Finite Size on Cooperativity and Rates of Protein Folding Maksim Kouza, Mai Suan Li, Edward P. O'Brien, Jr., Chin-Kun Hu, and D. Thirumalai pp 671–676 DOI: 10.1021/jp053770b

H + CD4 Abstraction Reaction Dynamics: Excitation Function and Angular Distributions Jon P. Camden, Wenfang Hu, Hans A. Bechtel, Davida J. Ankeny Brown, Marion R. Martin, Richard N. Zare, György Lendvay, Diego Troya, and George C. Schatz pp 677–686 DOI: 10.1021/jp053827u

Novel Diborane-Analogue Transition Structures for Borane Reactions with Alkyl Halides Lawrence M. Pratt, Ngân Vn Nguên pp 687–690 DOI: 10.1021/jp054057p Supporting Info

Empirical Force Fields for Biologically Active Divalent Metal Cations in Water C. Satheesan Babu and Carmay Lim pp 691–699 DOI: 10.1021/jp054177x

Theoretical and Experimental Determination on Two Substrates Turned over by 4-Oxalocrotonate Tautomerase G. Andrés Cisneros, Min Wang, Peter Silinski, Michael C. Fitzgerald, and Weitao Yang pp 700–708 DOI: 10.1021/jp0543328

Benchmark Study of DFT Functionals for Late-Transition-Metal Reactions Miriam M. Quintal, Amir Karton, Mark A. Iron, A. Daniel Boese, and Jan M. L. Martin pp 709–716 DOI: 10.1021/jp054449w Supporting Info

On the Ionization State of the Substrate in the Active Site of Glutamate Racemase. A QM/MM Study about the Importance of Being Zwitterionic Eduard Puig, Mireia Garcia-Viloca, Àngels González-Lafont, and José M. Lluch pp 717–725 DOI: 10.1021/jp054555y

Stereoselectivity Behavior of the AZ28 Antibody Catalyzed Oxy-Cope Rearrangement Sergio Martí, Juan Andrés, Vicent Moliner, Estanislao Silla, Iñaki Tuñón, and Juan Bertrán pp 726–730 DOI: 10.1021/jp054679a

Quantum Simulation of a Hydrated Noradrenaline Analog with the Torsional Path Integral Method Thomas F. Miller III and David C. Clary pp 731–740 DOI: 10.1021/jp055108l

Theory of Time-Dependent Reactive Scattering: Cumulative Time-Evolving Differential Cross Sections and Nearside−Farside Analyses of Time-Dependent Scattering Amplitudes for the H + D2 → HD + D Reaction P. D. D. Monks and J. N. L. Connor, S. C. Althorpe pp 741–748 DOI: 10.1021/jp0556254

Density Matrix Treatment of the Nonmarkovian Dissipative Dynamics of Adsorbates on Metal Surfaces Andrew S. Leathers and David A. Micha pp 749–755 DOI: 10.1021/jp053726w

Analysis of the Reaction Force for a Gas Phase SN2 Process: CH3Cl + H2O → CH3OH + HCl Peter Politzer, Jaroslav V. Burda, Monica C. Concha, Pat Lane, and Jane S. Murray pp 756–761 DOI: 10.1021/jp0582080

Sensitivity Analysis of Thermodynamic Properties of Liquid Water: A General Approach to Improve Empirical Potentials Tzvetelin D. Iordanov, Gregory K. Schenter, and Bruce C. Garrett pp 762–771 DOI: 10.1021/jp0538868

Multicoordinate Driven Method for Approximating Enzymatic Reaction Paths: Automatic Definition of the Reaction Coordinate Using a Subset of Chemical Coordinates Imre Berente and Gábor Náray-Szabó pp 772–778 DOI: 10.1021/jp054116z

Behavior of Density Functionals with Respect to Basis Set. 3. Basis Set Superposition Error Nick X. Wang, Krishna Venkatesh, and Angela K. Wilson pp 779–784 DOI: 10.1021/jp0541664 Supporting Info

Structure and Redox Properties of the Protein, Rubredoxin, and Its Ligand and Metal Mutants Studied by Electronic Structure Calculation Mahesh Sundararajan, Ian H. Hillier, and Neil A. Burton pp 785–790 DOI: 10.1021/jp054276a

Multilevel and Density Functional Electronic Structure Calculations of Proton Affinities and Gas-Phase Basicities Involved in Biological Phosphoryl Transfer Kevin Range, Carlos Silva López, Adam Moser, and Darrin M. York pp 791–797 DOI: 10.1021/jp054360q

Variational Transition-State Theory Study of the Dimethyl Sulfoxide (DMSO) and OH Reaction Núria González-García, Àngels González-Lafont, and José M. Lluch pp 798–808 DOI: 10.1021/jp054424x

Incorporating the Geometric Phase Effect in Triatomic and Tetraatomic Hyperspherical Harmonics Aron Kuppermann pp 809–816 DOI: 10.1021/jp054597m

Experimental and Theoretical Differential Cross Sections for the N(2D) + H2 Reaction Nadia Balucani and Piergiorgio Casavecchia, Luis Bañares and F. Javier Aoiz, Tomás Gonzalez-Lezana, Pascal Honvault and Jean-Michel Launay pp 817–829 DOI: 10.1021/jp054928v Supporting Info

Issue 03

Relations between Transport Coefficients and Their Density and Temperature Dependence Byung Chan Eu pp 831–842 DOI: 10.1021/jp0548826

Photodissociation of Propargyl Chloride at 193 nm Laura R. McCunn, Doran I. G. Bennett, and Laurie J. Butler, Haiyan Fan, Fernando Aguirre, and Stephen T. Pratt pp 843–850 DOI: 10.1021/jp058148y

Resonance Raman Investigation of the Short-Time Photodissociation Dynamics of the Charge-Transfer Absorption of the I2−Benzene Complex in Benzene Solution Ke-Feng Weng, Yan Shi, Xuming Zheng, and David Lee Phillips pp 851–860 DOI: 10.1021/jp055069d Supporting Info

Effect of Solvation on Pinched Cone−Pinched Cone Interconversion of Tetraethoxycalix[4]arene and Tetraethoxythiacalix[4]arene Jiří Matoušek, Petr Kulhánek, Michal Čajan, and Jaroslav Koa pp 861–867 DOI: 10.1021/jp055415r Supporting Info

13C NMR Relaxation Rates in the Ionic Liquid 1-Ethyl-3-methylimidazolium Butanesulfonate Norman E. Heimer, John S. Wilkes, Phillip G. Wahlbeck, and W. Robert Carper pp 868–874 DOI: 10.1021/jp056045+

Evidence of Site-Specific Fragmentation on Thioacetic Acid, CH3C(O)SH, Irradiated with Synchrotron Radiation around the S 2p and O 1s Regions Mauricio F. Erben, Mariana Geronés, Rosana M. Romano, and Carlos O. Della Védova pp 875–883 DOI: 10.1021/jp055274t

Photoinduced Processes in a Tricomponent Molecule Consisting of Diphenylaminofluorene−Dicyanoethylene−Methano[60]fullerene Mohamed E. El-Khouly, Prashant Padmawar, Yasuyuki Araki, Sarika Verma, Long Y. Chiang, and Osamu Ito pp 884–891 DOI: 10.1021/jp055324u Supporting Info

Matrix Isolation Investigation of the Photochemical Reaction of Methyl-Substituted Benzenes with CrCl2O2 Michael D. Hoops and Bruce S. Ault pp 892–900 DOI: 10.1021/jp055057s Supporting Info

Matrix Isolation Study of the Reactions of CrO2Cl2 with a Series of Silanes Nicola Goldberg and Bruce S. Ault pp 901–907 DOI: 10.1021/jp0551723 Supporting Info

Structural Evolution of Anionic Silicon Clusters SiN (20 ≤ N ≤ 45) Jaeil Bai, Li-Feng Cui, Jinlan Wang, Soohaeng Yoo, Xi Li, Julius Jellinek, Christof Koehler, Thomas Frauenheim, Lai-Sheng Wang, and Xiao Cheng Zeng pp 908–912 DOI: 10.1021/jp055874s Supporting Info

CH-Stretching Overtone Spectra of cis- and trans-1,3-Pentadiene Ruth J. Waldrom, Matthias Kuschel, and Henrik G. Kjaergaard, Bryan R. Henry pp 913–920 DOI: 10.1021/jp0549834

Conformational Composition of Cyclopentadienylphosphine Investigated by Microwave Spectroscopy and Quantum Chemical Calculations Harald Møllendal, George C. Cole, and Jean-Claude Guillemin pp 921–925 DOI: 10.1021/jp055759h Supporting Info

Kinetic Energy of Free Electrons Affects MALDI Positive Ion Yield via Capture Cross-Section Maxim Dashtiev, Vladimir Frankevich, and Renato Zenobi pp 926–930 DOI: 10.1021/jp053343y

Photogeneration of Distant Radical Pairs in Aqueous Pyruvic Acid Glasses Marcelo I. Guzmán, A. J. Colussi, and Michael R. Hoffmann pp 931–935 DOI: 10.1021/jp053449t Supporting Info

Kinetics of the Gas-Phase Reaction of OH with HCl Mikhail G. Bryukov and Barry Dellinger, Vadim D. Knyazev pp 936–943 DOI: 10.1021/jp053615x Supporting Info

Insights into Photodissociation Dynamics of Propionyl Chloride from ab Initio Calculations and Molecular Dynamics Simulations Shi-Lv Chen and Wei-Hai Fang pp 944–950 DOI: 10.1021/jp0547257 Supporting Info

Magnesium Sulfate Aerosols Studied by FTIR Spectroscopy: Hygroscopic Properties, Supersaturated Structures, and Implications for Seawater Aerosols Li-Jun Zhao, Yun-Hong Zhang, Zun-Feng Wei, Hua Cheng, and Xiao-Hong Li pp 951–958 DOI: 10.1021/jp055291i

Gas-Phase Uranyl−Nitrile Complex Ions Michael J. Van Stipdonk, Winnie Chien, Kellis Bulleigh, Qun Wu, and Gary S. Groenewold pp 959–970 DOI: 10.1021/jp054422c

Global Dynamic Optimization for Parameter Estimation in Chemical Kinetics Adam B. Singer, James W. Taylor, Paul I. Barton, and William H. Green pp 971–976 DOI: 10.1021/jp0548873

Determination of the Rate Constant for the Radical−Radical Reaction NCO(X2Π) + CH3(X2A2‘ ‘) at 293 K and an Estimate of Possible Product Channels Yide Gao and R. Glen Macdonald pp 977–989 DOI: 10.1021/jp058247b

Uncatalyzed Reactions in the Classical Belousov−Zhabotinsky System. 2. The Malonic Acid−Bromate Reaction in Acidic Media Lavinia Onel and Gelu Bourceanu, István Bitter, Mária Wittmann and Zoltán Noszticzius pp 990–996 DOI: 10.1021/jp055259o Supporting Info

Structures, Electron Affinities, and Harmonic Vibrational Frequencies of C6H5X/C6H5X- (X = N, S, NH, PH, CH2, and SiH2) Wenguo Xu and Aifang Gao pp 997–1004 DOI: 10.1021/jp052198l Supporting Info

Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations Edward F. C. Byrd and Betsy M. Rice pp 1005–1013 DOI: 10.1021/jp0536192 Supporting Info

First Hyperpolarizability of a Sesquifulvalene Transition Metal Complex by Time-Dependent Density-Functional Theory Wolfgang Hieringer and Evert Jan Baerends pp 1014–1021 DOI: 10.1021/jp0540297

Theoretical Study of the Electronic Nonadiabatic Transitions in the Photoelectron Spectroscopy of F2O Gireesh M. Krishnan, Subhas Ghosal, and Susanta Mahapatra pp 1022–1030 DOI: 10.1021/jp0543882

On the Limits of Highest-Occupied Molecular Orbital Driven Reactions: The Frontier Effective-for-Reaction Molecular Orbital Concept Rodrigo R. da Silva, Teodorico C. Ramalho, Joana M. Santos, and J. Daniel Figueroa-Villar pp 1031–1040 DOI: 10.1021/jp054434y Supporting Info

Ab Initio/GIAO−CCSD(T) Study of Propenoyl (H2C=CH−CO+) and Isopentenoyl ((CH3)2C=CH−CO+) Cations and Their Superelectrophilic Protonated Dications1 Golam Rasul, G. K. Surya Prakash, and George A. Olah pp 1041–1045 DOI: 10.1021/jp058236i

Ab initio Study of Neutral and Charged SinNap(+) (n ≤ 6, p ≤ 2) Clusters C. Sporea, F. Rabilloud, A. R. Allouche, and M. Frécon pp 1046–1051 DOI: 10.1021/jp055014b

Quantum Chemical Study of the Interaction of the Short-Chain Poly(oxyethylene)s CH3(OCH2CH2)mOCH3 (C1EmC1; m = 1 and 2) with a Water Molecule in the Gas Phase and in Solutions Shaheda A. Wahab, Takanori Harada, Toshiaki Matsubara, and Misako Aida pp 1052–1059 DOI: 10.1021/jp055054f

Energy Correctors for Accurate Prediction of Molecular Energies Jorge M. Seminario, Martha G. Maffei, Luis A. Agapito, and Pablo F. Salazar pp 1060–1064 DOI: 10.1021/jp055460z

Influence of N−H···O and C−H···O Hydrogen Bonds on the 17O NMR Tensors in Crystalline Uracil: Computational Study Ramsey Ida, Maurice De Clerk, and Gang Wu pp 1065–1071 DOI: 10.1021/jp0554947

Electronic Structure and Molecular Properties of the Heptacyanorhenate [Re(CN)7]3- and [Re(CN)7]4- Complexes Jorge David, Fernando Mendizábal, and Ramiro Arratia-Pérez pp 1072–1077 DOI: 10.1021/jp055884t

X, A, B, C, and D States of the C6H5F+ Ion Studied Using Multiconfiguration Wave Functions Shu-Yuan Yu, Ming-Bao Huang, and Wen-Zuo Li pp 1078–1083 DOI: 10.1021/jp055925l

Careful Scrutiny of the Philicity Concept D. R. Roy, R. Parthasarathi, J. Padmanabhan, U. Sarkar, V. Subramanian, and P. K. Chattaraj pp 1084–1093 DOI: 10.1021/jp053641v Supporting Info

Complex Formation of Trimethylaluminum and Trimethylgallium with Ammonia: Evidence for a Hydrogen-Bonded Adduct George T. Wang and J. Randall Creighton pp 1094–1099 DOI: 10.1021/jp054133o

Electron Localization Function in Full-Potential Representation for Crystalline Materials A. Ormeci, H. Rosner, F. R. Wagner, M. Kohout, and Yu Grin pp 1100–1105 DOI: 10.1021/jp054727r

Alkali Cation Extraction by Calix[4]crown-6 to Room-Temperature Ionic Liquids. The Effect of Solvent Anion and Humidity Investigated by Molecular Dynamics Simulations N. Sieffert and G. Wipff pp 1106–1117 DOI: 10.1021/jp054990s Supporting Info

Solvent-Induced Conformational Changes of O-Phenyl-cinchonidine: A Theoretical and VCD Spectroscopy Study Angelo Vargas, Norberto Bonalumi, Davide Ferri, and Alfons Baiker pp 1118–1127 DOI: 10.1021/jp055013j Supporting Info

Ab Initio Study of Hydrogen Bonding and Proton Transfer in 3:1 FH:NH3 and FH:Collidine Complexes: Structures and One- and Two-Bond Coupling Constants across Hydrogen Bonds Janet E. Del Bene, José Elguero pp 1128–1133 DOI: 10.1021/jp055369v

Extending, and Repositioning, a Thermochemical Ladder: High-Level Quantum Chemical Calculations on the Sodium Cation Affinity Scale Jolyon Bloomfield, Erin Davies, Phillip Gatt, and Simon Petrie pp 1134–1144 DOI: 10.1021/jp0554487

Charge-Transfer ππ* Excited State in the 7-Azaindole Dimer. A Hybrid Configuration Interactions Singles/Time-Dependent Density Functional Theory Description Ricard Gelabert, Miquel Moreno, and José M. Lluch pp 1145–1151 DOI: 10.1021/jp055581z

Electronic Properties of Anthracene Derivatives for Blue Light Emitting Electroluminescent Layers in Organic Light Emitting Diodes: A Density Functional Theory Study P. Raghunath, M. Ananth Reddy, C. Gouri, K. Bhanuprakash, and V. Jayathirtha Rao pp 1152–1162 DOI: 10.1021/jp0555753

Radical Cations from Dicyclopropylidenemethane and Its Octamethyl Derivative Thomas Bally, Beat Müller, Fabian Gerson, Xue-Zhi Qin, Malte von Seebach, Sergei I. Kozhushkov, Armin de Meijere, Vsevolod I. Borovkov, and Pavel A. Potashov pp 1163–1170 DOI: 10.1021/jp0558775 Supporting Info

Electronic Structure and Redox Properties of the Open-Shell Metal−Carbide Endofullerene Sc3C2@C80: A Density Functional Theory Investigation Kai Tan and Xin Lu pp 1171–1176 DOI: 10.1021/jp056145f Supporting Info

[2.2]Paracyclophane-Bridged Mixed-Valence Compounds: Application of a Generalized Mulliken−Hush Three-Level Model Stephan Amthor and Christoph Lambert pp 1177–1189 DOI: 10.1021/jp0550309 Supporting Info

Inelastic Neutron Scattering Study of Water in Hydrated LTA-Type Zeolites Carmelo Corsaro, Vincenza Crupi, Domenico Majolino, Stewart F. Parker, Valentina Venuti, and Ulderico Wanderlingh pp 1190–1195 DOI: 10.1021/jp054253w

Multi-Frequency ESR Study of the Polycrystalline Phenoxyl Radical of α-(3,5-Di-tert-butyl-4-hydroxyphenyl)-N-tert-butylnitrone in the Diamagnetic Matrix Toshiki Yamaji, Yohei Noda, Seigo Yamauchi, and Jun Yamauchi pp 1196–1200 DOI: 10.1021/jp054358z Supporting Info

Issue 04

Chemical Dynamics Simulations in the Gas Phase and on Complex Surfaces A Tribute to William Hase Mary T. Rodgers Gang-yu Liu pp 1201–1202 DOI: 10.1021/jp058282i

Autobiography of William Hase William Hase pp 1203–1206 DOI: 10.1021/jp058283a

Students, Postdoctoral Researchers, and Senior Collaborators of William Hase p 1207 DOI: 10.1021/jp058285v

Publications of William Hase pp 1208–1215 DOI: 10.1021/jp0582843

Diels−Alder Reactions of Cyclopentadiene and 9,10-Dimethylanthracene with Cyanoalkenes: The Performance of Density Functional Theory and Hartree−Fock Calculations for the Prediction of Substituent Effects Gavin O. Jones, Vildan A. Guner, and K. N. Houk pp 1216–1224 DOI: 10.1021/jp052055z Supporting Info

Quasiclassical Trajectory Study of the Collision-Induced Dissociation Dynamics of Ar + CH3SH+ Using an Ab Initio Interpolated Potential Energy Surface Emilio Martínez-Núñez, Saulo A. Vázquez, F. Javier Aoiz, and Jesús F. Castillo pp 1225–1231 DOI: 10.1021/jp052325d

Gas-Phase Reactions of Carbon Dioxide with Atomic Transition-Metal and Main-Group Cations: Room-Temperature Kinetics and Periodicities in Reactivity Gregory K. Koyanagi and Diethard K. Bohme pp 1232–1241 DOI: 10.1021/jp0526602

Guided-Ion Beam and Theoretical Study of the Potential Energy Surface for Activation of Methane by W+ P. B. Armentrout, Saeyoung Shin, and Rohana Liyanage pp 1242–1260 DOI: 10.1021/jp052732p

Simulating Electron Transfer Attachment to a Positively Charged Model Peptide Iwona Anusiewicz, Joanna Berdys-Kochanska, Piotr Skurski, and Jack Simons pp 1261–1266 DOI: 10.1021/jp052914j

Quasiclassical Trajectory Simulations of OH(v) + NO2 → HONO2* → OH(v‘) + NO2: Capture and Vibrational Deactivation Rate Constants Yong Liu, Lawrence L. Lohr, and John R. Barker pp 1267–1277 DOI: 10.1021/jp053099a

State-Selective Preparation of NO2+ and the Effects of NO2+ Vibrational Mode on Charge Transfer with NO Brady Uselman, Jianbo Liu, Jason Boyle, and Scott Anderson pp 1278–1287 DOI: 10.1021/jp053269j

Stopped-Flow Kinetics of Tetrazine Cycloadditions; Experimental and Computational Studies toward Sequential Transition States Dhandapani V. Sadasivam, Edamana Prasad, Robert A. Flowers, II, and David M. Birney pp 1288–1294 DOI: 10.1021/jp0534075 Supporting Info

Coordinate Covalent C → B Bonding in Phenylborates and Latent Formation of Phenyl Anions from Phenylboronic Acid Rainer Glaser and Nathan Knotts pp 1295–1304 DOI: 10.1021/jp053658d Supporting Info

Optical Excitations in Carbon Architectures Based on Dodecadehydrotribenzo[18]annulene Smriti Anand, Oleg Varnavski, Jeremiah A. Marsden, Michael M. Haley, H. Bernhard Schlegel, and Theodore Goodson, III pp 1305–1318 DOI: 10.1021/jp0539573 Supporting Info

Theoretical Study of the Effect of Surface Density on the Dynamics of Ar + Alkanethiolate Self-Assembled Monolayer Collisions B. Scott Day, John R. Morris, William A. Alexander, and Diego Troya pp 1319–1326 DOI: 10.1021/jp054043j

Experimental and Theoretical Investigations of the Inelastic and Reactive Scattering Dynamics of O(3P) + D2 Donna J. Garton, Amy L. Brunsvold, and Timothy K. Minton, Diego Troya, Biswajit Maiti and George C. Schatz pp 1327–1341 DOI: 10.1021/jp054053k

Collision-Induced Dissociation of HS-(HCN): Unsymmetrical Hydrogen Bonding in a Proton-Bound Dimer Anion F. Ahu Akin and Kent M. Ervin pp 1342–1349 DOI: 10.1021/jp0540454

Gas Phase SN2 Reactions of Halide Ions with Trifluoromethyl Halides: Front- and Back-Side Attack vs. Complex Formation B. Bogdanov and T. B. McMahon pp 1350–1363 DOI: 10.1021/jp0541011

Theoretical Study of Ultrafast Heterogeneous Electron Transfer Reactions at Dye−Semiconductor Interfaces: Coumarin 343 at Titanium Oxide Ivan Kondov and Michael Thoss, Haobin Wang pp 1364–1374 DOI: 10.1021/jp054162z

Molecular Determinants for Binding of Ammonium Ion in the Ammonia Transporter AmtB - A Quantum Chemical Analysis Yuemin Liu and Xiche Hu pp 1375–1381 DOI: 10.1021/jp054261c

Measuring the Size Dependence of Young's Modulus Using Force Modulation Atomic Force Microscopy William J. Price, Shannon A. Leigh, Stephen M. Hsu, Timothy E. Patten, and Gang-yu Liu pp 1382–1388 DOI: 10.1021/jp0544540

Sputtering of Water Ice Induced by C60 Bombardment: Onset of Plume Formation I. A. Wojciechowski and B. J. Garrison pp 1389–1392 DOI: 10.1021/jp054512h

Insight into Selected Reactions in Low-Temperature Dimethyl Ether Combustion from Born−Oppenheimer Molecular Dynamics Amity Andersen, Emily A. Carter pp 1393–1407 DOI: 10.1021/jp054509y Supporting Info

Reaction of 5−40 eV Ions with Self-Assembled Monolayers Xiangdong Qin, Tochko Tzvetkov, and Dennis C. Jacobs pp 1408–1415 DOI: 10.1021/jp054596u

Do B3LYP and CCSD(T) Predict Different Hydrosilylation Mechanisms? Influences of Theoretical Methods and Basis Sets on Relative Energies in Ruthenium−Silylene-Catalyzed Ethylene Hydrosilylation Chad Beddie and Michael B. Hall pp 1416–1425 DOI: 10.1021/jp054622o Supporting Info

Sodium Cation Affinities of MALDI Matrices Determined by Guided Ion Beam Tandem Mass Spectrometry: Application to Benzoic Acid Derivatives S. D. M. Chinthaka, Y. Chu, N. S. Rannulu, and M. T. Rodgers pp 1426–1437 DOI: 10.1021/jp054698k Supporting Info

Nonadiabatic Trajectory Studies of NaI(H2O)n Photodissociation Dynamics Denise M. Koch, Qadir K. Timerghazin, Gilles H. Peslherbe, Branka M. Ladanyi, and James T. Hynes pp 1438–1454 DOI: 10.1021/jp054692v

Influence of Thioketo Substitution on the Properties of Uracil and Its Noncovalent Interactions with Alkali Metal Ions: Threshold Collision-Induced Dissociation and Theoretical Studies Zhibo Yang and M. T. Rodgers pp 1455–1468 DOI: 10.1021/jp054849j Supporting Info

Experiments and Simulations of Hyperthermal Xe Interacting with an Ordered 1-Decanethiol/Au(111) Monolayer: Penetration Followed by High-Energy, Directed Ejection K. D. Gibson, N. Isa, and S. J. Sibener pp 1469–1477 DOI: 10.1021/jp055171a

High Resolution Electronic Spectra of Anisole and Anisole−Water in the Gas Phase: Hydrogen Bond Switching in the S1 State J. W. Ribblett, W. E. Sinclair, D. R. Borst, J. T. Yi, and D. W. Pratt pp 1478–1483 DOI: 10.1021/jp052832v

Comparison of Levels of Electronic Structure Theory in Direct Dynamics Simulations of C2H5F → HF + C2H4 Product Energy Partitioning Eunjung Dong, Donald W. Setser, William L. Hase, and Kihyung Song pp 1484–1490 DOI: 10.1021/jp052888p

On the Model Dependence of Kinetic Shifts in Unimolecular Reactions: The Dissociation of the Cations of Benzene and n-Butylbenzene J. Troe, V. G. Ushakov, and A. A. Viggiano pp 1491–1499 DOI: 10.1021/jp0529568

Laser Ablation of Imidazolium Based Ionic Liquids Yury Dessiaterik, Tomas Baer, and Roger E. Miller pp 1500–1505 DOI: 10.1021/jp0532059

Rate Constants and Kinetic Isotope Effects for Unimolecular 1,2-HX or DX (X = F or Cl) Elimination from Chemically Activated CF3CFClCH3-d0, -d1, -d2, and -d3 Li Zhu, J. G. Simmons, Jr., M. O. Burgin, D. W. Setser, and B. E. Holmes pp 1506–1517 DOI: 10.1021/jp053233r

Molecular Dynamics Simulations of the Melting of Aluminum Nanoparticles Saman Alavi, Donald L. Thompson pp 1518–1523 DOI: 10.1021/jp053318s

Rotating-Top Approximation in Reduced-Dimensionality Quantum Calculations of Rate Constants: Application to Complex-Forming Nucleophilic Substitution Carsten Hennig and Stefan Schmatz pp 1524–1533 DOI: 10.1021/jp053521n

Quantum Mechanical Rate Constants for H + O2 ↔ O + OH and H + O2 → HO2 Reactions Shi Ying Lin, Edward J. Rackham, and Hua Guo pp 1534–1540 DOI: 10.1021/jp053555v

Energy Transfer between Polyatomic Molecules II: Energy Transfer Quantities and Probability Density Functions in Benzene, Toluene, p-Xylene, and Azulene Collisions V. Bernshtein and I. Oref pp 1541–1551 DOI: 10.1021/jp053582l

Validity of Phase Space Theory for Atom−Diatom Insertion Reactions P. Larrégaray, L. Bonnet, and J.-C. Rayez pp 1552–1560 DOI: 10.1021/jp053822x

Temperature Measurement from the Translational Kinetic Energy Release Distribution in Cluster Dissociation: A Theoretical Investigation F. Calvo, P. Parneix, F. X. Gadéa pp 1561–1568 DOI: 10.1021/jp0538114

An ab Initio Based Global Potential Energy Surface Describing CH5+ → CH3+ + H2 Zhong Jin, Bastiaan J. Braams, and Joel M. Bowman pp 1569–1574 DOI: 10.1021/jp053848o

Thermochemistry of the Fluoroformyloxyl Radical: A Computational Study Based on Coupled Cluster Theory Jürgen Breidung and Walter Thiel pp 1575–1585 DOI: 10.1021/jp053883v

Adiabatic Passage by Light-Induced Potentials in Polyatomic Molecules Jesús González-Vázquez, Ignacio R. Sola, and Jesús Santamaría pp 1586–1593 DOI: 10.1021/jp0539021

Thermal Lens Spectroscopy in Liquid Argon Solutions: (Δv = 6) C−H Vibrational Overtone Absorption of Methane Juan G. Navea, Alfredo Lopez-Calvo, and Carlos E. Manzanares pp 1594–1599 DOI: 10.1021/jp053900g

Isoelectronic Homologues and Isomers: Tropolone, 5-Azatropolone, 1-H-Azepine-4,5-dione, Saddle Points, and Ions Richard L. Redington pp 1600–1607 DOI: 10.1021/jp053928s

Dynamical Study of H2 and D2 Desorbing from a Cu(111) Surface Aurelie Perrier, Laurent Bonnet, and Jean-Claude Rayez pp 1608–1617 DOI: 10.1021/jp054143p

Morphology of Polythiophene and Polyphenyl Films Produced via Surface Polymerization by Ion-Assisted Deposition Sanja Tepavcevic, Adam M. Zachary, Amanda T. Wroble, Yongsoo Choi, and Luke Hanley pp 1618–1624 DOI: 10.1021/jp054231+

Unimolecular Dissociation of the CH3OCO Radical: An Intermediate in the CH3O + CO Reaction Laura R. McCunn, Kai-Chung Lau, Maria J. Krisch, and Laurie J. Butler, Jieh-Wen Tsung and Jim J. Lin pp 1625–1634 DOI: 10.1021/jp054238r

Dynamics of Swelling/Contracting Hard Spheres Surmised by an Irreversible Langevin Equation Alexander V. Popov, Justin Melvin, and Rigoberto Hernandez pp 1635–1644 DOI: 10.1021/jp054241a

Dynamics of HCl Collisions with Hydroxyl- and Methyl-Terminated Self-Assembled Monolayers James R. Lohr, B. Scott Day, and John R. Morris pp 1645–1649 DOI: 10.1021/jp0542625

Doubly Protonated Benzene in the Gas Phase Jana Roithová, Detlef Schröder, Robert Berger, and Helmut Schwarz pp 1650–1657 DOI: 10.1021/jp054298x Supporting Info

On the Statistical Nature of Collision and Surface-Induced Dissociation: A Theoretical Investigation of Aluminum Clusters Pascal Larrégaray and Gilles H. Peslherbe pp 1658–1665 DOI: 10.1021/jp054431l

A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction Tian-Shu Chu, Ke-Li Han, and António J. C. Varandas pp 1666–1671 DOI: 10.1021/jp054572n

Ab Initio Kinetics for the Unimolecular Reaction C6H5OH → CO + C5H6 Z. F. Xu and M. C. Lin pp 1672–1677 DOI: 10.1021/jp055241d Supporting Info

Soft-Landing of Peptides onto Self-Assembled Monolayer Surfaces Jormarie Alvarez, Jean H. Futrell and Julia Laskin pp 1678–1687 DOI: 10.1021/jp0555044

Issue 05

Gold Apes Hydrogen. The Structure and Bonding in the Planar B7Au2- and B7Au2 Clusters Hua-Jin Zhai and Lai-Sheng Wang, Dmitry Yu. Zubarev and Alexander I. Boldyrev pp 1689–1693 DOI: 10.1021/jp0559074 Supporting Info

Photoisomerization of cis,cis-1,4-Diphenyl-1,3-butadiene in the Solid State: The Bicycle-Pedal Mechanism Jack Saltiel, Tallapragada S. R. Krishna, and Ronald J. Clark pp 1694–1697 DOI: 10.1021/jp056700d Supporting Info

Hydrogen Bonding Properties of Coumarin 151, 500, and 35: The Effect of Substitution at the 7-Amino Position K. Das, B. Jain, and H. S. Patel pp 1698–1704 DOI: 10.1021/jp0556411

Solvation Dynamics of the Electron Produced by Two-Photon Ionization of Liquid Polyols. 1. Ethylene Glycol B. Soroushian, I. Lampre, J. Bonin, P. Pernot, S. Pommeret, and M. Mostafavi pp 1705–1717 DOI: 10.1021/jp0540149

Electron-Transfer Oxidation Properties of Unsaturated Fatty Acids and Mechanistic Insight into Lipoxygenases Hironori Kitaguchi, Kei Ohkubo, Seiji Ogo, and Shunichi Fukuzumi pp 1718–1725 DOI: 10.1021/jp054648f Supporting Info

Characterizing the Fluorescence Intermittency and Photobleaching Kinetics of Dye Molecules Immobilized on a Glass Surface Edwin K. L. Yeow, Sergey M. Melnikov, Toby D. M. Bell, Frans C. De Schryver, and Johan Hofkens pp 1726–1734 DOI: 10.1021/jp055496r

Quenching Mechanism of Rose Bengal Triplet State Involved in Photosensitization of Oxygen in Ethylene Glycol Okiyasu Shimizu, Jun Watanabe, Shizuo Naito, and Yasushi Shibata pp 1735–1739 DOI: 10.1021/jp056073s

Computational Characterization of Low-Lying States and Intramolecular Charge Transfers in N-Phenylpyrrole and the Planar-Rigidized Fluorazene Xuefei Xu, Zexing Cao, and Qianer Zhang pp 1740–1748 DOI: 10.1021/jp055695a

Mechanism of the Cyclopropenone Decarbonylation Reaction. A Density Functional Theory and Transient Spectroscopy Study Andrei Poloukhtine and Vladimir V. Popik pp 1749–1757 DOI: 10.1021/jp0563641 Supporting Info

Excited-State Hydrogen-Atom Transfer along Solvent Wires: Water Molecules Stop the Transfer Christian Tanner, Markus Thut, Andreas Steinlin, Carine Manca, and Samuel Leutwyler pp 1758–1766 DOI: 10.1021/jp056151b

Flexible Biradicals in Liquid and Supercritical Carbon Dioxide: The Exchange Interaction, the Chain Dynamics, and a Comparison with Conventional Solvents Malcolm D. E. Forbes, Katerina E. Dukes, Nikolai I. Avdievich, Elizabeth J. Harbron, and Joseph M. DeSimone pp 1767–1774 DOI: 10.1021/jp053183q

Density Matrix Analysis, Simulation, and Measurements of Electronic Absorption and Fluorescence Spectra of Spirobifluorenes Vladimir Lukeš, Tibor Pálszegi, Franz Milota, Jaroslaw Sperling, and Harald Friedrich Kauffmann pp 1775–1782 DOI: 10.1021/jp054507d

Collision-Energy-Resolved Penning Ionization Electron Spectroscopy of Phenylacetylene and Diphenylacetylene by Collision with He*(23S) Metastable Atoms Andriy Borodin, Masakazu Yamazaki, Naoki Kishimoto, and Koichi Ohno pp 1783–1790 DOI: 10.1021/jp053469v

Electron Impact Ionization of Haloalkanes in Helium Nanodroplets Shengfu Yang, Scott M. Brereton, Martyn D. Wheeler, and Andrew M. Ellis pp 1791–1797 DOI: 10.1021/jp0544437

Liquid Structure and Preferential Solvation of Metal Ions in Solvent Mixtures of N,N-Dimethylformamide and N-Methylformamide Kenta Fujii, Takashi Kumai, Toshiyuki Takamuku, Yasuhiro Umebayashi, and Shin-ichi Ishiguro pp 1798–1804 DOI: 10.1021/jp054972a Supporting Info

Surface-Enhanced Resonance Raman Scattering and Density Functional Calculations of Hemicyanine Adsorbed on Colloidal Silver Surface N. Biswas, S. Thomas, S. Kapoor, A. Mishra, S. Wategaonkar, S. Venkateswaran, and T. Mukherjee pp 1805–1811 DOI: 10.1021/jp055330q

3,4-Dimethylbenzyl Radical Formed in a Corona Discharge of 1,2,4-Trimethylbenzene Gi Woo Lee and Sang Kuk Lee pp 1812–1816 DOI: 10.1021/jp0557316

Infrared Emission and Theoretical Study of Carbon Monoxide Adsorbed on Alumina-Supported Rh, Ir, and Pt Catalysts Tamás I. Korányi, Judith Mihály, Éva Pfeifer, Csaba Németh, Tatiana Yuzhakova, and János Mink pp 1817–1823 DOI: 10.1021/jp055745b

Experimental and Theoretical 17O NMR Study of the Influence of Hydrogen-Bonding on C=O and O−H Oxygens in Carboxylic Solids Alan Wong, Kevin J. Pike, Rob Jenkins, Guy J. Clarkson, Tiit Anupõld, Andrew P. Howes, David H. G. Crout, Ago Samoson, Ray Dupree, and Mark E. Smith pp 1824–1835 DOI: 10.1021/jp055807y Supporting Info

Ion−Neutral Potential Models in Atmospheric Pressure Ion Mobility Time-of-Flight Mass Spectrometry IM(tof)MS Wes E. Steiner, William A. English, and Herbert H. Hill, Jr. pp 1836–1844 DOI: 10.1021/jp056158t

Noble Gas−Transition-Metal Complexes: Coordination of VO2 and VO4 by Ar and Xe Atoms in Solid Noble Gas Matrixes Yanying Zhao, Yu Gong, Mohua Chen, and Mingfei Zhou pp 1845–1849 DOI: 10.1021/jp056476s

Infrared Spectra and Density Functional Calculations for the Sc(OH)2,3 and HOScO Molecules and the Sc(OH)2+ Cation in Solid Argon Xuefeng Wang and Lester Andrews pp 1850–1858 DOI: 10.1021/jp056518c

Gas-Phase Molecular Halogen Formation from NaCl and NaBr Aerosols: When Are Interface Reactions Important? Jennie L. Thomas, Angel Jimenez-Aranda, Barbara J. Finlayson-Pitts, and Donald Dabdub pp 1859–1867 DOI: 10.1021/jp054911c

Quantum Chemical Study of Solvent and Substituent Effects on the 1,5-Hydride Shift in 2,6-Dimethyl-2-heptyl Cations Valerije Vrek, Ivana Vinkovi Vrek, and Hans-Ullrich Siehl pp 1868–1874 DOI: 10.1021/jp0554994 Supporting Info

Low-Temperature Rate Coefficients for the Reaction of Ethynyl Radical (C2H) with Benzene Fabien Goulay and Stephen R. Leone pp 1875–1880 DOI: 10.1021/jp055637p

Phase Changes during Hygroscopic Cycles of Mixed Organic/Inorganic Model Systems of Tropospheric Aerosols Claudia Marcolli and Ulrich K. Krieger pp 1881–1893 DOI: 10.1021/jp0556759

Effect of pH on One-Electron Oxidation Chemistry of Organoselenium Compounds in Aqueous Solutions B. Mishra, K. I. Priyadarsini, and H. Mohan pp 1894–1900 DOI: 10.1021/jp055784n

Rates and Mechanisms of Conversion of Ice Nanocrystals to Ether Clathrate Hydrates: Guest-Molecule Catalytic Effects at 120 K Dheeraj B. Gulluru and J. Paul Devlin pp 1901–1906 DOI: 10.1021/jp056254u

Experimental Investigation of the Homogeneous Freezing of Aqueous Ammonium Sulfate Droplets Ben H. Larson and Brian D. Swanson pp 1907–1916 DOI: 10.1021/jp054270l

Isopropylcyclopropane + OH Gas Phase Reaction: A Quantum Chemistry + CVT/SCT Approach Annia Galano, Armando Cruz-Torres, and J. Raúl Alvarez-Idaboy pp 1917–1924 DOI: 10.1021/jp056117x

Theoretical UV Circular Dichroism of Cyclo(l-Proline-l-Proline) Kristine L. Carlson, Stephen L. Lowe, Mark R. Hoffmann, and Kathryn A. Thomasson pp 1925–1933 DOI: 10.1021/jp052924k Supporting Info

π* → n Fluorescence Transition in Formaldehyde in Aqueous Solution: A Combined Quantum Chemical Statistical Mechanical Study Anders Öhrn and Gunnar Karlström pp 1934–1942 DOI: 10.1021/jp055678l

Gas-Phase Deprotonation of Uracil−Cu2+ and Thiouracil−Cu2+ Complexes Al Mokhtar Lamsabhi, Manuel Alcamí, Otilia Mó, and Manuel Yáñez, Jeanine Tortajada pp 1943–1950 DOI: 10.1021/jp055163u Supporting Info

Solid-State Modeling of the Terahertz Spectrum of the High Explosive HMX Damian G. Allis, Darya A. Prokhorova, and Timothy M. Korter pp 1951–1959 DOI: 10.1021/jp0554285

Effect of Metal Ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+, and Zn2+) and Water Coordination on the Structure of Glycine and Zwitterionic Glycine Milan Remko and Bernd Michael Rode pp 1960–1967 DOI: 10.1021/jp054119b

Accurate Heats of Formation of the “Arduengo-Type” Carbene and Various Adducts Including H2 from ab Initio Molecular Orbital Theory David A. Dixon and Anthony J. Arduengo, III pp 1968–1974 DOI: 10.1021/jp055527i Supporting Info

Reliable Electron Affinities of Perfluorocyclopropane and Perfluorocyclobutane from Convergent ab Initio Computations Adel M. ElSohly, Macey L. Renault, and Gregory S. Tschumper pp 1975–1977 DOI: 10.1021/jp0557722

Solvation of Yttrium with Ammonia Revisited. Di-amide Formation in the Reaction of Yttrium with Ammonia Ana Martínez pp 1978–1981 DOI: 10.1021/jp055996k Supporting Info

Hydrogen Transfer between Sulfuric Acid and Hydroxyl Radical in the Gas Phase: Competition among Hydrogen Atom Transfer, Proton-Coupled Electron-Transfer, and Double Proton Transfer Josep M. Anglada, Santiago Olivella, and Albert Solé pp 1982–1990 DOI: 10.1021/jp056155g Supporting Info

Theoretical Models on the Cu2O2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues Christopher J. Cramer, Marta Włoch, Piotr Piecuch, Cristina Puzzarini, and Laura Gagliardi pp 1991–2004 DOI: 10.1021/jp056791e Supporting Info

Quantum Chemical Modeling of the Reduction of Quinones J. R. Tobias Johnsson Wass, Elisabet Ahlberg, Itai Panas, and David J. Schiffrin pp 2005–2020 DOI: 10.1021/jp055414z Supporting Info

An Investigation of Chlorophenol Proton Affinities and Their Influence on the Biological Activity of Microorganisms Muftah M. Basheer, Rogério Custodio, Pedro L. O. Volpe, and Roberto Rittner pp 2021–2026 DOI: 10.1021/jp054390t

Intermolecular Interaction between Hexafluorobenzene and Benzene: Ab Initio Calculations Including CCSD(T) Level Electron Correlation Correction Seiji Tsuzuki, Tadafumi Uchimaru, and Masuhiro Mikami pp 2027–2033 DOI: 10.1021/jp054461o Supporting Info

Stability and Thermal Rearrangement of (E,E)-1,3-Cycloheptadiene and trans-Bicyclo[3.2.0]hept-6-ene Changyong Qin, Steven R. Davis, Zhendong Zhao, and David H. Magers pp 2034–2038 DOI: 10.1021/jp054885i Supporting Info

Molecular Structures and Electronic Transitions of 3,6-Diphenyl-1,2-dithiin and Its Radical Cation: A Spectroelectrochemical and DFT Study Horst Hennig, Frank Schumer, Joachim Reinhold, Heiner Kaden, Wolfram Oelssner, Werner Schroth, Roland Spitzner, and František Hartl pp 2039–2044 DOI: 10.1021/jp0551059

Molecular Structure and Benzene Ring Deformation of Three Ethynylbenzenes from Gas-Phase Electron Diffraction and Quantum Chemical Calculations Anna Rita Campanelli, Antonio Arcadi, Aldo Domenicano, and Fabio Ramondo, István Hargittai pp 2045–2052 DOI: 10.1021/jp058174w Supporting Info

Molecular Structures and Compositions of trans-1,2-Dichlorocyclohexane and trans-1,2-Difluorocyclohexane in the Gas Phase: An Electron-Diffraction Investigation Alan D. Richardson, Kenneth Hedberg, Karissa Utzat, Robert K. Bohn, Jian-Xin Duan, and William R. Dolbier, Jr. pp 2053–2059 DOI: 10.1021/jp055476p Supporting Info

Impact of Local and Density Fitting Approximations on Harmonic Vibrational Frequencies Tomica Hrenar, Guntram Rauhut, and Hans-Joachim Werner pp 2060–2064 DOI: 10.1021/jp055578f Supporting Info

Origin of Rotational Barriers of the N−N Bond in Hydrazine: NBO Analysis Jong-Won Song, Ho-Jin Lee, Young-Sang Choi, and Chang-Ju Yoon pp 2065–2071 DOI: 10.1021/jp055755c

Toward Understanding the Hofmeister Series. 3. Effects of Sodium Halides on the Molecular Organization of H2O As Probed by 1-Propanol Peter Westh, Hitoshi Kato, Keiko Nishikawa, and Yoshikata Koga pp 2072–2078 DOI: 10.1021/jp055036y Supporting Info

Comment on “Temperature and Pressure Dependence of the Multichannel Rate Coefficients for the CH3 + OH System” Ricardo de Avillez Pereira p 2079 DOI: 10.1021/jp058241m

Reply to Comment on “Temperature and Pressure Dependence of the Multichannel Rate Coefficients for the CH3 + OH System” M. J. Pilling p 2080 DOI: 10.1021/jp0582991

Issue 06

Systematic Behavior of Charge-Transfer Transitions and Energy Level Variation in Soft Donor Complexes of the Trivalent Lanthanides G. K. Liu, M. P. Jensen, and P. M. Almond pp 2081–2088 DOI: 10.1021/jp0558674 Supporting Info

Novel Ground- and Excited-State Prototropic Reactivity of a Hydroxycarboxyflavylium Salt Luísa Paulo, Adilson A. Freitas, Palmira Ferreira da Silva, Karina Shimizu, Frank H. Quina, and António L. Maçanita pp 2089–2096 DOI: 10.1021/jp054038f

Amorphous Solid Water Films: Transport and Guest−Host Interactions with CO2 and N2O Dopants G. Kumi, S. Malyk, S. Hawkins, H. Reisler, and C. Wittig pp 2097–2105 DOI: 10.1021/jp058234y

Thermal Vaporization of Biological Nanoparticles: Fragment-Free Vacuum Ultraviolet Photoionization Mass Spectra of Tryptophan, Phenylalanine−Glycine−Glycine, and β-Carotene Kevin R. Wilson, Michael Jimenez-Cruz, Christophe Nicolas, Leonid Belau, Stephen R. Leone, and Musahid Ahmed pp 2106–2113 DOI: 10.1021/jp0543734

Cavity Ring-Down Spectroscopy of the Torsional Motions of 1,4-Bis(phenylethynyl)benzene Stuart J. Greaves, Emma L. Flynn, Emma L. Futcher, Eckart Wrede, Donocadh P. Lydon, Paul J. Low, Simon R. Rutter, and Andrew Beeby pp 2114–2121 DOI: 10.1021/jp054426h Supporting Info

Analysis of Vibrational Circular Dichroism Spectra of (S)-(+)-2-Butanol by Rotational Strengths Expressed in Local Symmetry Coordinates Saeko Shin, Munetaka Nakata, and Yoshiaki Hamada pp 2122–2129 DOI: 10.1021/jp0545243 Supporting Info

Vibronic Structure of Jet-Cooled 2,6-Dimethylbenzyl Radical: Revisited Gi Woo Lee and Sang Kuk Lee pp 2130–2133 DOI: 10.1021/jp055462j

Spectroscopic and Quantum Chemical Study of the Novel Compound Cyclopropylmethylselenol George C. Cole, Harald Møllendal, and Jean-Claude Guillemin pp 2134–2138 DOI: 10.1021/jp055955o Supporting Info

Conformation and Intramolecular Hydrogen Bonding of 2-Chloroacetamide as Studied by Microwave Spectroscopy and Quantum Chemical Calculations Harald Møllendal and Svein Samdal pp 2139–2146 DOI: 10.1021/jp056598k Supporting Info

Q-Band EPR and ENDOR of Low Temperature X-Irradiated β-d-Fructose Single Crystals Gauthier C. A. M. Vanhaelewyn, Ewald Pauwels, Freddy J. Callens, Michel Waroquier, Einar Sagstuen, and Paul F. A. E. Matthys pp 2147–2156 DOI: 10.1021/jp056632v

Reactivity of Small MoxOy- Clusters toward Methane and Ethane Richard B. Wyrwas, Bruce L. Yoder, Joshua T. Maze, and Caroline Chick Jarrold pp 2157–2164 DOI: 10.1021/jp057195n Supporting Info

An Optimized Semidetailed Submechanism of Benzene Formation from Propargyl Recombination Weiyong Tang, Robert S. Tranter, and Kenneth Brezinsky pp 2165–2175 DOI: 10.1021/jp052797s Supporting Info

Free Radical Chemistry of Disinfection-Byproducts. 1. Kinetics of Hydrated Electron and Hydroxyl Radical Reactions with Halonitromethanes in Water Stephen P. Mezyk, Teresa Helgeson, S. Kirkham Cole, William J. Cooper, Robert V. Fox, Piero R. Gardinali, and Bruce J. Mincher pp 2176–2180 DOI: 10.1021/jp054962+

Chemoselectivities in Acetalization, Thioacetalization, Oxathioacetalization and Azathioacetalization Ram Kinkar Roy, Priyanka Bagaria, Sarala Naik, Veerababurao Kavala, and Bhisma K. Patel pp 2181–2187 DOI: 10.1021/jp054626t Supporting Info

Car−Parrinello Molecular Dynamics Simulation of Liquid Formic Acid I. Bakó, J. Hutter, and G. Pálinkás pp 2188–2194 DOI: 10.1021/jp0546352 Supporting Info

Mechanistic Insights into NO3• Induced Self-Terminating Radical Oxygenations, Part 1: A Computational Study on NO3• and Its Addition to Alkynes Uta Wille and Tim Dreessen pp 2195–2203 DOI: 10.1021/jp0454772 Supporting Info

Explicit Solvent DRF INDOs/CIS Computations of Charge Transfer State Energetics in a Pyrenyldeoxyuridine Nucleoside Model Piet Th. Van Duijnen and Thomas L. Netzel pp 2204–2213 DOI: 10.1021/jp0542221

Shape Persistence and Bistability of Planar Three-Fold Core Polyphenylene Dendrimers: A Molecular Dynamics Study Paola Carbone, Aurora Calabretta, Marco Di Stefano, Fabrizia Negri, and Klaus Müllen pp 2214–2224 DOI: 10.1021/jp0551420 Supporting Info

Cooperative Effects and Strengths of Hydrogen Bonds in Open-Chain cis-Triaziridine Clusters (n = 2−8): A DFT Investigation Hua-Jie Song, He-Ming Xiao, Hai-Shan Dong, and Wei-Hua Zhu pp 2225–2230 DOI: 10.1021/jp055385s Supporting Info

La2@C72 and Sc2@C72: Computational Characterizations Zdeněk Slanina, Zhongfang Chen, Paul v. R. Schleyer, Filip Uhlík, Xin Lu, and Shigeru Nagase pp 2231–2234 DOI: 10.1021/jp055894u Supporting Info

Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS) Sebastian Sinnecker, Arivazhagan Rajendran, Andreas Klamt, Michael Diedenhofen, and Frank Neese pp 2235–2245 DOI: 10.1021/jp056016z

Alkylation of Phenol: A Mechanistic View Qisheng Ma, Deb Chakraborty, Francesco Faglioni, Rick P. Muller, and William. A. Goddard, III, Thomas Harris, Curt Campbell, and Yongchun Tang pp 2246–2252 DOI: 10.1021/jp0560213

Preferential Solvation of Phenol in Binary Solvent Mixtures. A Molecular Dynamics Study Martin Dahlberg and Aatto Laaksonen pp 2253–2258 DOI: 10.1021/jp056463e

Chiral Recognition in Self-complexes of Tetrahydroimidazo[4,5-d]imidazole Derivatives: From Dimers to Heptamers Ibon Alkorta, Oscar Picazo, and José Elguero pp 2259–2268 DOI: 10.1021/jp056886g Supporting Info

Structural Characterization of the 1-Butyl-3-methylimidazolium Chloride Ion Pair Using ab Initio Methods Patricia A. Hunt and Ian R. Gould pp 2269–2282 DOI: 10.1021/jp0547865 Supporting Info

Electronic Compressibility and Polarizability: Origins of a Correlation Kelling J. Donald pp 2283–2289 DOI: 10.1021/jp055891h

Ab Initio Determination of Optical Rotatory Dispersion in the Conformationally Flexible Molecule (R)-Epichlorohydrin Mary C. Tam and T. Daniel Crawford pp 2290–2298 DOI: 10.1021/jp056093u

Energetics of the Thermal Dimerization of Acenaphthylene to Heptacyclene Rui C. Santos, Carlos E. S. Bernardes, Hermínio P. Diogo, M. Fátima M. Piedade, José. N. Canongia Lopes, and Manuel E. Minas da Piedade pp 2299–2307 DOI: 10.1021/jp056275o Supporting Info

Physical Nature of Interactions within the Active Site of Cytosine-5-methyltransferase Gareth K. Forde, Pawel Kedzierski, W. Andrzej Sokalski, Aviane E. Forde, Glake A. Hill, and Jerzy Leszczynski pp 2308–2313 DOI: 10.1021/jp056415u Supporting Info

Issue 07

Electron Paramagnetic Resonance of Three-Spin Nitroxide−Copper(II)−Nitroxide Clusters Coupled by a Strong Exchange Interaction Matvey V. Fedin, Sergey L. Veber, Igor A. Gromov, Victor I. Ovcharenko, Renad Z. Sagdeev, Arthur Schweiger, and Elena G. Bagryanskaya pp 2315–2317 DOI: 10.1021/jp0573792

A Priori Resolution of the Intermediate Spectra in the Bacteriorhodopsin Photocycle: The Time Evolution of the L Spectrum Revealed László Zimányi, Jack Saltiel, Leonid S. Brown, and Janos K. Lanyi pp 2318–2321 DOI: 10.1021/jp056874v Supporting Info

Intra- and Intermolecular Proton Transfer in 1H(2H)-1,2,3-Triazole Based Systems Zhen Zhou, Rui Liu, Jenghan Wang, Siwen Li, Meilin Liu, and Jean-Luc Brédas pp 2322–2324 DOI: 10.1021/jp057265q Supporting Info

IR Spectroscopy of M+(Acetone) Complexes (M = Mg, Al, Ca): Cation−Carbonyl Binding Interactions J. Velasquez, E. D. Pillai, P. D. Carnegie, and M. A. Duncan pp 2325–2330 DOI: 10.1021/jp0574899 Supporting Info

Cholesteric Polymer Guest−Host Mixture with Circularly Polarized Fluorescence: Two Ways for Phototuning of Polarization and Its Intensity Alexey Bobrovsky, Valery Shibaev, and Joachim Stumpe pp 2331–2336 DOI: 10.1021/jp051661r

Site and Isotopic Effects on the Angular Anisotropy of Products in the Photodissociation of Ethene at 157 nm Shih-Huang Lee and Yao-Chang Lee, Yuan T. Lee pp 2337–2344 DOI: 10.1021/jp054414w

Influence of Subdiffusive Motion on Spin Relaxation and Spin Effects in Radical Pairs A. I. Shushin pp 2345–2352 DOI: 10.1021/jp0560866

Excited-State Structural Dynamics of Cytosine from Resonance Raman Spectroscopy Brant E. Billinghurst and Glen R. Loppnow pp 2353–2359 DOI: 10.1021/jp0561571 Supporting Info

Importance of Entropy in the Conformational Equilibrium of Phenylalanine: A Matrix-Isolation Infrared Spectroscopy and Density Functional Theory Study A. Kaczor, I. D. Reva, L. M. Proniewicz, and R. Fausto pp 2360–2370 DOI: 10.1021/jp0550715 Supporting Info

Photochemical Synthesis of the Cyanodiacetylene HC5N: A Cryogenic Matrix Experiment A. Coupeaud, R. Kołos, I. Couturier-Tamburelli, J. P. Aycard, and N. Piétri pp 2371–2377 DOI: 10.1021/jp055582r

Experimental and Computational Study of Small (n = 1−16) Stoichiometric Zinc and Cadmium Chalcogenide Clusters Edward Sanville, Andrei Burnin, and Joseph J. BelBruno pp 2378–2386 DOI: 10.1021/jp056218v

The Uptake of Methyl Vinyl Ketone, Methacrolein, and 2-Methyl-3-butene-2-ol onto Sulfuric Acid Solutions Barbara Nozière, Didier Voisin, Cheryl A. Longfellow, Hans Friedli, Bruce E. Henry, and David R. Hanson pp 2387–2395 DOI: 10.1021/jp0555899

Oxyhalogen−Sulfur Chemistry: Kinetics and Mechanism of Oxidation of N-Acetylthiourea by Chlorite and Chlorine Dioxide1 Olufunke Olagunju, Paul D. Siegel, Rotimi Olojo, and Reuben H. Simoyi pp 2396–2410 DOI: 10.1021/jp055805d Supporting Info

A Combined Density Functional Theory and Coupled Cluster Method Investigation of the Structural Properties and Stabilities of Radical CH2CP and Its Isomers Hai-tao Yu, Ming-xia Li, and Ke-li Han pp 2411–2420 DOI: 10.1021/jp0539977

Potential Energy Surface and Product Branching Ratios for the Reaction of Dicarbon, C2(X1Σg+), with Methylacetylene, CH3CCH(X1A1): An Ab Initio/RRKM Study A. M. Mebel, V. V. Kislov, and R. I. Kaiser pp 2421–2433 DOI: 10.1021/jp054309m Supporting Info

Excitation Spectra of Dibenzoborole Containing π-Electron Systems: Controlling the Electronic Spectra by Changing the pπ−π* Conjugation Kanchana S. Thanthiriwatte and Steven R. Gwaltney pp 2434–2439 DOI: 10.1021/jp0545492 Supporting Info

Density Functional Theoretical Study on Enantiomerization of 2,2‘-Biphenol Riadh Sahnoun, Shiro Koseki, and Yuichi Fujimura pp 2440–2447 DOI: 10.1021/jp0554137

Does the Decomposition of Peroxydicarbonates and Diacyl Peroxides Proceed in a Stepwise or Concerted Pathway? Zhihui Gu, Yixuan Wang, and Perla B. Balbuena pp 2448–2454 DOI: 10.1021/jp055472k

Reactivity of Isobutane on Zeolites: A First Principles Study Xiaobo Zheng and Paul Blowers pp 2455–2460 DOI: 10.1021/jp056707v

Time-Dependent Density Functional Calculations of Optical Rotatory Dispersion Including Resonance Wavelengths as a Potentially Useful Tool for Determining Absolute Configurations of Chiral Molecules Jochen Autschbach, Lasse Jensen, George C. Schatz, Y. C. Electra Tse, and Mykhaylo Krykunov pp 2461–2473 DOI: 10.1021/jp054847z Supporting Info

Random Sampling-High Dimensional Model Representation (RS-HDMR) and Orthogonality of Its Different Order Component Functions Genyuan Li, Jishan Hu, Sheng-Wei Wang, Panos G. Georgopoulos, Jacqueline Schoendorf, and Herschel Rabitz pp 2474–2485 DOI: 10.1021/jp054148m

Reliable Low-Cost Theoretical Procedures for Studying Addition−Fragmentation in RAFT Polymerization Ekaterina I. Izgorodina and Michelle L. Coote pp 2486–2492 DOI: 10.1021/jp055158q Supporting Info

Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants Casey P. Kelly, Christopher J. Cramer, and Donald G. Truhlar pp 2493–2499 DOI: 10.1021/jp055336f

Unusual π-Donating Effects of π-Accepting Substituents on the Stabilities of Benzylic Cations: A Theoretical Study Chang Kon Kim, In Suk Han, Wang Sun Ryu, Hai Whang Lee, Bon-Su Lee, and Chan Kyung Kim pp 2500–2504 DOI: 10.1021/jp055777z Supporting Info

Lewis-Based Valence Bond Scheme: Application to the Allyl Cation Mathieu Linares, Benoit Braïda, and Stéphane Humbel pp 2505–2509 DOI: 10.1021/jp056090h

Photoluminescence of Europium(III) Dithiocarbamate Complexes: Electronic Structure, Charge Transfer and Energy Transfer Wagner M. Faustino, Oscar L. Malta, Ercules E. S. Teotonio, Hermi F. Brito, Alfredo M. Simas, and Gilberto F. de Sá pp 2510–2516 DOI: 10.1021/jp056180m

Ortho Effect in the Bergman Cyclization: Electronic and Steric Effects in Hydrogen Abstraction by 1-Substituted Naphthalene 5,8-Diradicals Frank C. Pickard IV, Rebecca L. Shepherd, Amber E. Gillis, Meghan E. Dunn, Steven Feldgus, Karl N. Kirschner, and George C. Shields, Mariappan Manoharan and Igor V. Alabugin pp 2517–2526 DOI: 10.1021/jp0562835 Supporting Info

Theoretical Mechanistic Study on the Radical−Radical Reaction of Ketenyl with Nitrogen Dioxide Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, and Chia-Chung Sun pp 2527–2534 DOI: 10.1021/jp056558g Supporting Info

Substituent Effects on Enthalpies of Formation of Nitrogen Heterocycles: 2-Substituted Benzimidazoles and Related Compounds Lourdes Infantes, Otilia Mó and Manuel Yáñez, María Victoria Roux, Pilar Jiménez, Juan Z. Dávalos, and Manuel Temprado, Manuel A. V. Ribeiro da Silva, Maria das Dores M. C. Ribeiro da Silva, and Luísa M. P. F. Amaral, Pilar Cabildo and Rosa Claramunt, José Elguero pp 2535–2544 DOI: 10.1021/jp055954w Supporting Info

Photo Processes on Self-Associated Cationic Porphyrins and Plastocyanin Complexes 1. Ligation of Plastocyanin Tyrosine 83 onto Metalloporphyrins and Electron-Transfer Fluorescence Quenching Hewa M. Anula, Eugene Myshkin, Anton Guliaev, Charles Luman, Evgeny O. Danilov, Felix N. Castellano, George S. Bullerjahn, and Michael A. J. Rodgers pp 2545–2559 DOI: 10.1021/jp054712t

Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides. 3. Hydrides of Groups 6 and 7 Shiro Koseki, Takeshi Matsushita, and Mark S. Gordon pp 2560–2570 DOI: 10.1021/jp056258z

Calculation of the Energetics for the Oligomerization of Gas Phase HgO and HgS and for the Solvolysis of Crystalline HgO and HgS J. A. Tossell pp 2571–2578 DOI: 10.1021/jp056280s

Issue 08

Spatial Quantification of Mn2+ and Mn3+ Concentrations in the Mn-Catalyzed 1,4-Cyclohexanedione/Acid/Bromate Reaction Using Magnetic Resonance Imaging Melanie M. Britton pp 2579–2582 DOI: 10.1021/jp057201f

Consistent Theoretical Description of 1,3-Dipolar Cycloaddition Reactions Stefan Grimme, Christian Mück-Lichtenfeld, and Ernst-Ulrich Würthwein, Andreas W. Ehlers, T. P. M. Goumans, and Koop Lammertsma pp 2583–2586 DOI: 10.1021/jp057329x

Photoinduced Intramolecular Proton Transfer of Phenol-Containing Ligands and Their Zinc Complexes Helmut Görner, Sumit Khanra, Thomas Weyhermüller, and Phalguni Chaudhuri pp 2587–2594 DOI: 10.1021/jp053662p Supporting Info

Electron-Transfer Fluorescence Quenching of Aromatic Hydrocarbons by Europium and Ytterbium Ions in Acetonitrile Taeko Inada, Yoko Funasaka, Koichi Kikuchi, Yasutake Takahashi, and Hiroshi Ikeda pp 2595–2600 DOI: 10.1021/jp054027m

Formation and Dissociation of Rhodamine 800 Dimers in Water: Steady-State and Ultrafast Spectroscopic Study Kentaro Sekiguchi, Shoichi Yamaguchi, and Tahei Tahara pp 2601–2606 DOI: 10.1021/jp055027p

Role of Excited State Intramolecular Charge Transfer in the Photophysical Properties of Norfloxacin and Its Derivatives M. Consuelo Cuquerella, Miguel A. Miranda, and Francisco Bosca pp 2607–2612 DOI: 10.1021/jp0559837

Pressure and Temperature Dependence of the Recombination of p-Fluorobenzyl Radicals Changyoul Lee, Klaus Luther, Kawon Oum, and Jürgen Troe pp 2613–2621 DOI: 10.1021/jp056944y

Quantitative Determination of 1Σg+ and 1Δg Singlet Oxygen in Solvents of Very Different Polarity. General Energy Gap Law for Rate Constants of Electronic Energy Transfer to and from O2 in the Absence of Charge Transfer Interactions Reinhard Schmidt pp 2622–2628 DOI: 10.1021/jp0568172

Generation and Detection of the Peroxyacetyl Radical in the Pyrolysis of Peroxyacetyl Nitrate in a Supersonic Expansion Y. J. Hu, H. B. Fu, and E. R. Bernstein pp 2629–2633 DOI: 10.1021/jp058196i

Vibrational Spectroscopy of the Pyridazine Cation in the Ground State Kyo-Won Choi, Doo-Sik Ahn, Joo-Hee Lee, and Sang Kyu Kim pp 2634–2638 DOI: 10.1021/jp056532p

Conformational Distinguishability of Medium Cycloalkanes in Crystals via Inelastic Neutron Scattering Nina Verdal, Jeremiah J. Wilke, and Bruce S. Hudson pp 2639–2646 DOI: 10.1021/jp0567725 Supporting Info

Gas-Phase Oxidation of Isomeric Butenes and Small Alkanes by Vanadium-Oxide and -Hydroxide Cluster Cations Sandra Feyel, Detlef Schröder, and Helmut Schwarz pp 2647–2654 DOI: 10.1021/jp054799i

Oxidation of Carbon Monoxide on Group 11 Metal Atoms: Matrix-Isolation Infrared Spectroscopic and Density Functional Theory Study Qiang Xu and Ling Jiang pp 2655–2662 DOI: 10.1021/jp055155d

Feasibility of Higher-Order Differential Ion Mobility Separations Using New Asymmetric Waveforms Alexandre A. Shvartsburg, Stefan V. Mashkevich, and Richard D. Smith pp 2663–2673 DOI: 10.1021/jp055349t

Photochemical Reaction Channels of OCS with Cl2, ICl, or IBr Isolated Together in an Argon Matrix: Isolation of syn-Iodocarbonylsulfenyl Bromide Yeny A. Tobón, Laura I. Nieto, Rosana M. Romano, Carlos O. Della Védova, and Anthony J. Downs pp 2674–2681 DOI: 10.1021/jp056135e

Resonant ac Dipolar Excitation for Ion Motion Control in the Orbitrap Mass Analyzer Qizhi Hu, Alexander A. Makarov, R. Graham Cooks, and Robert J. Noll pp 2682–2689 DOI: 10.1021/jp054485v

Theoretical Mechanistic Study on the Radical−Molecule Reaction of CH2OH with NO2 Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, and Chia-Chung Sun pp 2690–2697 DOI: 10.1021/jp055515x Supporting Info

Experimental and Theoretical Study of Reaction of OH with 1,3-Butadiene Zhuangjie Li, Phu Nguyen, Maria Fatima de Leon, Jia Hia Wang, Keli Han, and Guo Zhong He pp 2698–2708 DOI: 10.1021/jp0556557

Ground and Excited States of the Monomer and Dimer of Certain Carboxylic Acids U. Lourderaj, Kousik Giri, and N. Sathyamurthy pp 2709–2717 DOI: 10.1021/jp056491x

Carbon Disulfide Reactions with Atomic Transition-Metal and Main-Group Cations: Gas-Phase Room-Temperature Kinetics and Periodicities in Reactivity Ping Cheng, Gregory K. Koyanagi, and Diethard K. Bohme pp 2718–2728 DOI: 10.1021/jp057078s

Theoretical Study of Aln and AlnO (n = 2−10) Clusters Jiao Sun, Wen Cai Lu, Hong Wang, Ze-Sheng Li, and Chia-Chung Sun pp 2729–2738 DOI: 10.1021/jp051033+

Chemical Reactivity Indices for the Complete Series of Chlorinated Benzenes: Solvent Effect J. Padmanabhan, R. Parthasarathi, V. Subramanian, and P. K. Chattaraj pp 2739–2745 DOI: 10.1021/jp056630a Supporting Info

Beyond Vinyl: Electronic Structure of Unsaturated Propen-1-yl, Propen-2-yl, 1-Buten-2-yl, and trans-2-Buten-2-yl Hydrocarbon Radicals Lucas Koziol, Sergey V. Levchenko, and Anna I. Krylov pp 2746–2758 DOI: 10.1021/jp055375r

Urea and Urea Nitrate Decomposition Pathways: A Quantum Chemistry Study Igor V. Tokmakov, Saman Alavi, and Donald L. Thompson pp 2759–2770 DOI: 10.1021/jp0564647 Supporting Info

Structural and Reactivity Properties of Finite Length Cap-Ended Single-Wall Carbon Nanotubes Jin Zhao and Perla B. Balbuena pp 2771–2775 DOI: 10.1021/jp0570418

Broken-Symmetry Density Functional Theory Investigation on Bis-Nitronyl Nitroxide Diradicals: Influence of Length and Aromaticity of Couplers Md. Ehesan Ali and Sambhu N. Datta pp 2776–2784 DOI: 10.1021/jp057083w Supporting Info

Electron−Phonon Interactions and Jahn−Teller Effects in the Monocation of Corannulene Takashi Kato and Tokio Yamabe pp 2785–2795 DOI: 10.1021/jp0581936

Approximating Coupled Cluster Level Vibrational Frequencies with Composite Methods Yanping Fan, Junming Ho, and Ryan P. A. Bettens pp 2796–2800 DOI: 10.1021/jp0562330 Supporting Info

A Single Transition State Serves Two Mechanisms. The Branching Ratio for CH2O•- + CH3Cl on Improved Potential Energy Surfaces Jie Li, Sason Shaik, and H. Bernhard Schlegel pp 2801–2806 DOI: 10.1021/jp0563336

Solvent Effects on Raman Optical Activity Spectra Calculated Using the Polarizable Continuum Model Magdalena Pecul and Ewa Lamparska, Chiara Cappelli, Luca Frediani and Kenneth Ruud pp 2807–2815 DOI: 10.1021/jp056443c

Double Proton Transfer Reactions with Plateau-Like Transition State Regions: Pyrazole−Trifluoroacetic Acid Clusters Stefan Schweiger and Guntram Rauhut pp 2816–2820 DOI: 10.1021/jp0569842 Supporting Info

Application of a Quantum Cascade Laser for Time-Resolved, in Situ Probing of CH4/H2 and C2H2/H2 Gas Mixtures during Microwave Plasma Enhanced Chemical Vapor Deposition of Diamond A. Cheesman, J. A. Smith, and M. N. R. Ashfold, N. Langford, S. Wright, and G. Duxbury pp 2821–2828 DOI: 10.1021/jp056622u

Issue 09

Jürgen Troe − An Appreciation pp 2829–2830 DOI: 10.1021/jp068004z

Reaction Kinetics: An Addiction pp 2831–2834 DOI: 10.1021/jp0680037

Curriculum Vitae of Jürgen Troe p 2835 DOI: 10.1021/jp068005r

Students, Postdocs, and Visiting Scientists of Jürgen Troe p 2836 DOI: 10.1021/jp058302g

Publications of Jürgen Troe pp 2837–2849 DOI: 10.1021/jp0583039

State-Resolved Dynamics of the CH(A2Δ) Channels from Single and Multiple Photon Dissociation of Bromoform in the 10−20 eV Energy Range Viktor Chikan, Frederic Fournier, and Stephen R. Leone, Boris Nizamov pp 2850–2857 DOI: 10.1021/jp0538013

OH-Stretch Vibrational Relaxation of HOD in Liquid to Supercritical D2O Dirk Schwarzer, Jörg Lindner, and Peter Vöhringer pp 2858–2867 DOI: 10.1021/jp0530350

Experimental and Modeling Studies of B Atom Number Density Distributions in Hot Filament Activated B2H6/H2 and B2H6/CH4/H2 Gas Mixtures Dane W. Comerford, Andrew Cheesman, Thomas P. F. Carpenter, David M. E. Davies, Neil A. Fox, Rebecca S. Sage, James A. Smith, Michael N. R. Ashfold, and Yuri A. Mankelevich pp 2868–2875 DOI: 10.1021/jp053455p

Gyroscopic Effect in Low-Energy Classical Capture of a Rotating Quadrupolar Diatom by an Ion Elena Dashevskaya, Iliya Litvin, and Evgueni Nikitin pp 2876–2884 DOI: 10.1021/jp053917z

3Σ-−X 3Σ- Electronic Transition of Linear C6H+ and C8H+ in Neon Matrixes Ivan Shnitko, Jan Fulara, Anton Batalov, C. Gillery, H. Masso, P. Rosmus, and John P. Maier pp 2885–2889 DOI: 10.1021/jp054331f

Unraveling the Origin of Band Shapes in Infrared Spectra of N2O−12CO2 and 12CO2−13CO2 Ice Particles Ruth Signorell, Martin Jetzki, Marc Kunzmann, and Roman Ueberschaer pp 2890–2897 DOI: 10.1021/jp053021u

Bond-Forming Reactions of Dications with Molecules: A Computational and Experimental Study of the Mechanisms for the Formation of HCF2+ from CF32+ and H2 Natalie Lambert, Nikolas Kaltsoyannis, Stephen D. Price, Jan Žabka, and Zdenek Herman pp 2898–2905 DOI: 10.1021/jp052981d

Tuning the Hydrogen Bond Donor/Acceptor Isomerism in Jet-Cooled Mixed Dimers of Aliphatic Alcohols Corinna Emmeluth, Volker Dyczmons, and Martin A. Suhm pp 2906–2915 DOI: 10.1021/jp0540407

Valence- and Dipole-Bound Anions of the Thymine−Water Complex: Ab Initio Characterization of the Potential Energy Surfaces Tomaso Frigato, Daniel Svozil, and Pavel Jungwirth pp 2916–2923 DOI: 10.1021/jp054090b

Kinetic and Dynamic Aspects of Lifetime Oscillations in the Predissociation of Hydrogen Chloride Ions Mikhail V. Korolkov and Karl-Michael Weitzel pp 2924–2932 DOI: 10.1021/jp054365n

Vibrational Analysis of the H5O2+ Infrared Spectrum Using Molecular and Driven Molecular Dynamics Martina Kaledin, Alexey L. Kaledin, and Joel M. Bowman pp 2933–2939 DOI: 10.1021/jp054374w

Evaluating Data for Atmospheric Models, an Example: IO + NO2 = IONO2 David M. Golden pp 2940–2943 DOI: 10.1021/jp058221k

CF3CH3 → HF + CF2CH2: A Non-RRKM Reaction? John R. Barker, Philip J. Stimac, Keith D. King, and David M. Leitner pp 2944–2954 DOI: 10.1021/jp054510x

Dynamics of Ultrafast Intramolecular Charge Transfer with 4-(Dimethylamino)benzonitrile in Acetonitrile Sergey I. Druzhinin, Nikolaus P. Ernsting, Sergey A. Kovalenko, Luis Pérez Lustres, Tamara A. Senyushkina, and Klaas A. Zachariasse pp 2955–2969 DOI: 10.1021/jp054496o Supporting Info

Structural Aspects of Long-Lived C7H82+ Dications Generated by the Electron Ionization of Toluene Jana Roithová, Detlef Schröder, Philipp Gruene, Thomas Weiske, and Helmut Schwarz pp 2970–2978 DOI: 10.1021/jp0545288

Analysis of Photobleaching in Single-Molecule Multicolor Excitation and Förster Resonance Energy Transfer Measurements Christian Eggeling, Jerker Widengren, Leif Brand, Jörg Schaffer, Suren Felekyan, and Claus A. M. Seidel pp 2979–2995 DOI: 10.1021/jp054581w Supporting Info

Combined Experimental and Master Equation Investigation of the Multiwell Reaction H + SO2 Mark A. Blitz, Kevin J. Hughes, Michael J. Pilling, and Struan H. Robertson pp 2996–3009 DOI: 10.1021/jp054722u

Low-Temperature Phases of Rubidium Silver Iodide: Crystal Structures and Dynamics of the Mobile Silver Ions Klaus Funke, Radha D. Banhatti, Dirk Wilmer, Robert Dinnebier, Andrew Fitch, and Martin Jansen pp 3010–3016 DOI: 10.1021/jp054807v

H + CD4 Abstraction Reaction Dynamics: Product Energy Partitioning Wenfang Hu, György Lendvay, Diego Troya, George C. Schatz, Jon P. Camden, Hans A. Bechtel, Davida J. A. Brown, Marion R. Martin, and Richard N. Zare pp 3017–3027 DOI: 10.1021/jp055017o Supporting Info

Energy Transfer in the d3Πg−a3Πu (0−0) Swan Bands of C2: Implications for Quantitative Measurements A. Brockhinke, M. Letzgus, S. Rinne, and K. Kohse-Höinghaus pp 3028–3035 DOI: 10.1021/jp055553g

A Photoelectron Photoion Coincidence Study of the Vinyl Bromide and Tribromoethane Ion Dissociation Dynamics: Heats of Formation of C2H3+, C2H3Br, C2H3Br+, C2H3Br2+, and C2H3Br3 A. F. Lago and Tomas Baer pp 3036–3041 DOI: 10.1021/jp053943x

The Kinetics of H2O Vapor Condensation and Evaporation on Different Types of Ice in the Range 130−210 K Pascal Pratte, Hubert van den Bergh, and Michel J. Rossi pp 3042–3058 DOI: 10.1021/jp053974s Supporting Info

Slit Discharge IR Spectroscopy of a Jet-Cooled Cyclopropyl Radical: Structure and Intramolecular Tunneling Dynamics Feng Dong, Scott Davis, and David J. Nesbitt pp 3059–3070 DOI: 10.1021/jp053994u

Secondary Kinetic Isotope Effect in Nucleophilic Substitution: A Quantum-Mechanical Approach Carsten Hennig, Rainer B. Oswald, and Stefan Schmatz pp 3071–3079 DOI: 10.1021/jp0540151

A Study of the Reaction of N+ with O2: Experimental Quantification of NO+(a 3∑+) Production (298−500 K) and Computational Study of the Overall Reaction Pathways Anthony J. Midey and A. A. Viggiano, Peng Zhang, Stephan Irle, and Keiji Morokuma pp 3080–3086 DOI: 10.1021/jp054376g

Time-Resolved Spectroscopic Study of the Reaction Cl + n-C5H12 → HCl + C5H11 in Solution Leonid Sheps, Andrew C. Crowther, Stacey L. Carrier, and F. Fleming Crim pp 3087–3092 DOI: 10.1021/jp0543835

A Theoretical Study of the Ion−Molecule Chemistry of K+·X Complexes (X = O, O2, N2, CO2, H2O): Implications for the Upper Atmosphere John M. C. Plane, Richard J. Plowright, and Timothy G. Wright pp 3093–3100 DOI: 10.1021/jp054416g

Kinetics of the Radical−Radical Reaction, O(3PJ) + OH(X2ΠΩ) → O2 + H, at Temperatures down to 39 K David Carty, Andrew Goddard, Sven P. K. Köhler, Ian R. Sims, and Ian W. M. Smith pp 3101–3109 DOI: 10.1021/jp054429u

Modified Transition State Theory and Negative Apparent Activation Energies of Simple Metathesis Reactions: Application to the Reaction CH3 + HBr → CH4 + Br Lev N. Krasnoperov, Jingping Peng, and Paul Marshall pp 3110–3120 DOI: 10.1021/jp054435q

An Experimental Study of the Intersystem Crossing and Reactions of C2(X1Σg+) and C2(a3Πu) with O2 and NO at Very Low Temperature (24−300 K) Alejandra Páramo, André Canosa, Sébastien D. Le Picard, and Ian R. Sims pp 3121–3127 DOI: 10.1021/jp0544787

Vibrational Spectroscopy of Size-Selected Sodium-Doped Water Clusters Christof Steinbach and Udo Buck pp 3128–3131 DOI: 10.1021/jp054502g

Reaction of Anthracene with CH Radicals: An Experimental Study of the Kinetics between 58 and 470 K Fabien Goulay, Christiane Rebrion-Rowe, Ludovic Biennier, Sébastien D. Le Picard, André Canosa, and Bertrand R. Rowe pp 3132–3137 DOI: 10.1021/jp054537g

Spin-Lattice Relaxation and Rotational Motion of Aromatic Triplet-State Molecules in Supercooled Alkane Solvents (Part 1) Albert A. Ruth, Bernhard Nickel pp 3138–3150 DOI: 10.1021/jp0545546

Concerted Hydrogen Exchange Tunneling in Formic Acid Dimer David Luckhaus pp 3151–3158 DOI: 10.1021/jp054558a

Transient Lens Spectroscopy of Ultrafast Internal Conversion Processes in Citranaxanthin Thomas Lenzer, Kawon Oum, Jaane Seehusen, and Marco T. Seidel pp 3159–3164 DOI: 10.1021/jp054563e

Formation and Decomposition of Chemically Activated Cyclopentoxy Radicals from the c-C5H9 + O Reaction Karlheinz Hoyermann, Jörg Nothdurft, Matthias Olzmann, Jens Wehmeyer, and Thomas Zeuch pp 3165–3173 DOI: 10.1021/jp054578c

Ab Initio and Analytic Intermolecular Potentials for Ar−CF4 Grigoriy Vayner, Yuri Alexeev, Jiangping Wang, Theresa L. Windus, and William L. Hase pp 3174–3178 DOI: 10.1021/jp054592p

Kinetically Controlled Selective Ionization Study on the Efficient Collisional Energy Transfer in the Deactivation of Highly Vibrationally Excited trans-Stilbene Heiko Frerichs, Matthias Hollerbach, Thomas Lenzer, and Klaus Luther pp 3179–3185 DOI: 10.1021/jp0545804

Falloff Curves for the Recombination Reaction Cl + FC(O)O + M → FC(O)OCl + M María P. Badenes, Adela E. Croce, and Carlos J. Cobos pp 3186–3196 DOI: 10.1021/jp054591x

Fewest Switches Adiabatic Surface Hopping As Applied to Vibrational Energy Relaxation Günter Käb pp 3197–3215 DOI: 10.1021/jp054577k

Linear Carbon Chains of Type SiCnO (n = 3−8): Results of Coupled Cluster Calculations Peter Botschwina pp 3216–3221 DOI: 10.1021/jp054611v Supporting Info

SP−PLP−EPR Study of Chain-Length-Dependent Termination in Free-Radical Polymerization of n-Dodecyl Methacrylate, Cyclohexyl Methacrylate, and Benzyl Methacrylate: Evidence of “Composite” Behavior Michael Buback, Elena Müller, and Gregory T. Russell pp 3222–3230 DOI: 10.1021/jp054606r

Theoretical Study of the Reaction of H Atoms with Vibrationally Highly Excited HF Molecules Erika Bene and György Lendvay pp 3231–3237 DOI: 10.1021/jp054638e

Rate Coefficients and Equilibrium Constant for the CH2CHO + O2 Reaction System Eric Delbos, Christa Fittschen, Horst Hippler, Nikolina Krasteva, Matthias Olzmann, and Bela Viskolcz pp 3238–3245 DOI: 10.1021/jp054697s Supporting Info

HO2 Ro-Vibrational Bound-State Calculations for Large Angular Momentum: J = 30, 40, and 50 Hong Zhang and Sean C. Smith pp 3246–3253 DOI: 10.1021/jp0582336

Combustion Chemistry of Enols: Possible Ethenol Precursors in Flames Craig A. Taatjes, Nils Hansen, and James A. Miller, Terrill A. Cool and Juan Wang, Phillip R. Westmoreland and Matthew E. Law, Tina Kasper and Katharina Kohse-Höinghaus pp 3254–3260 DOI: 10.1021/jp0547313

Aspects of the Photodimerization Mechanism of 2,4-Dichlorocinnamic Acid Studied by Kinetic Photocrystallography J. Davaasambuu, G. Busse, and S. Techert pp 3261–3265 DOI: 10.1021/jp054723m Supporting Info

Relaxation Dynamics of Highly Vibrationally Excited Picoline Isomers (Evib = 38 300 cm-1) with CO2: The Role of State Density in Impulsive Collisions Elisa M. Miller, Liat Murat, Nicholas Bennette, Mitchell Hayes, and Amy S. Mullin pp 3266–3272 DOI: 10.1021/jp054762y

Laser Spectroscopic Excitation Function and Reaction Threshold Studies of the H + DCl → HCl + D Gas-Phase Isotope Exchange Reaction Almuth Läuter, Rajesh K. Vatsa, Jai P. Mittal, Hans-Robert Volpp, and Jürgen Wolfrum pp 3273–3279 DOI: 10.1021/jp054818o

Thermal Decomposition of ClOOCl R. Bröske and F. Zabel pp 3280–3288 DOI: 10.1021/jp0550053

Statistical Theory of Collisional Energy Transfer in Molecular Collisions. trans-Stilbene Deactivation by Argon, Carbon Dioxide, and n-Heptane Daniel Nilsson and Sture Nordholm pp 3289–3296 DOI: 10.1021/jp055144k

Product Screening of Fast Reactions in IR-Laser-Heated Liquid Water Filaments in a Vacuum by Mass Spectrometry A. Charvat, B. Stasicki, and B. Abel pp 3297–3306 DOI: 10.1021/jp055165e

Rovibrational Energy Transfer in the 4νCH Manifold of Acetylene, Viewed by IR−UV Double-Resonance Spectroscopy. 4. Collision-Induced Quasi-Continuous Background Effects Mark A. Payne, Angela P. Milce, Michael J. Frost, and Brian J. Orr pp 3307–3319 DOI: 10.1021/jp055245i

Photoinduced Isomerization Kinetics of Diiodomethane in Supercritical Fluid Solution: Local Density Effects Christian Grimm, Alexander Kandratsenka, Philipp Wagener, Jochen Zerbs, and Jörg Schroeder pp 3320–3329 DOI: 10.1021/jp055608e

Kinetics of the Reaction C2H5 + HO2 by Time-Resolved Mass Spectrometry Wiebke Ludwig, Björn Brandt, Gernot Friedrichs, and Friedrich Temps pp 3330–3337 DOI: 10.1021/jp0557464

Stereomutation Tunneling Switching Dynamics and Parity Violation in Chlorineperoxide Cl−O−O−Cl Martin Quack and Martin Willeke pp 3338–3348 DOI: 10.1021/jp055770h

Issue 10

Hydrogen Bonding without Borders: An Atoms-in-Molecules Perspective R. Parthasarathi, V. Subramanian, and N. Sathyamurthy pp 3349–3351 DOI: 10.1021/jp060571z

Mixed Frequency/Time Domain Optical Analogues of Heteronuclear Multidimensional NMR Andrei V. Pakoulev, Mark A. Rickard, Kent A. Meyer, Kathryn Kornau, Nathan A. Mathew, David E. Thompson, and John C. Wright pp 3352–3355 DOI: 10.1021/jp057339y

Photoinduced Decarboxylative Benzylation of Phthalimide Triplets with Phenyl Acetates: a Mechanistic Study Klaus-Dieter Warzecha, Helmut Görner, and Axel G. Griesbeck pp 3356–3363 DOI: 10.1021/jp055878x

Double-Channel Contact Recombination of Radical Pairs Subjected to Spin Conversion via the Δg Mechanism V. S. Gladkikh and A. I. Burshtein pp 3364–3376 DOI: 10.1021/jp0550107

Solute Dependence of Mobility of Solvent Molecules in Solvophobic Solute Solutions: Dielectric Relaxation of Nonpolar Solute/Alcohol Mixtures A. Nagao, T. Yamaguchi, T. Matsuoka, and S. Koda pp 3377–3382 DOI: 10.1021/jp055926d

Investigation of the Primary Photodynamics of the Aqueous Formate Anion Christian Petersen, Jan Thøgersen, Svend Knak Jensen, and Søren Rud Keiding pp 3383–3387 DOI: 10.1021/jp055976i

Effect of Vibrational Excitation on the Collisional Removal of Free Radicals by Atoms: OH(v=1) + N Ani Khachatrian and Paul J. Dagdigian pp 3388–3392 DOI: 10.1021/jp0561017

Solvent Effect on the Excited-State Dynamics of Analogues of the Photoactive Yellow Protein Chromophore Agathe Espagne, Pascale Changenet-Barret, Pascal Plaza, and Monique M. Martin pp 3393–3404 DOI: 10.1021/jp0563843

Polar Solvation and Solvation Dynamics in Supercritical CHF3: Results from Experiment and Simulation Noritsugu Kometani, Sergei Arzhantsev, and Mark Maroncelli pp 3405–3413 DOI: 10.1021/jp0564694 Supporting Info

Acid−Base Equilibria in 5,10,15,20-Tetrakis(4-sulfonatophenyl)chlorin: Role of Conformational Flexibility Mikalai M. Kruk and Silvia E. Braslavsky pp 3414–3425 DOI: 10.1021/jp056896h

Dynamics of 4-Benzylamino-7-nitrobenzofurazan in the 1-Propanol/Water Binary Solvent System. Evidence for Composition-Dependent Solvent Organization Sarah A. Stevenson and G. J. Blanchard pp 3426–3431 DOI: 10.1021/jp057039g

Twisting Dynamics in the Excited Singlet State of Michler's Ketone Jahur A. Mondal, Hirendra N. Ghosh, Tapan K. Ghanty, T. Mukherjee, and Dipak K. Palit pp 3432–3446 DOI: 10.1021/jp0555450 Supporting Info

Pathways for Photoinduced Charge Separation and Recombination at Donor−Acceptor Heterojunctions: The Case of Oligophenylenevinylene−Perylene Bisimide Complexes A. Burquel, V. Lemaur, D. Beljonne, R. Lazzaroni, and J. Cornil pp 3447–3453 DOI: 10.1021/jp055719d

Photophysics of trans-4-(Dimethylamino)-4‘-cyanostilbene and Its Use as a Solvation Probe Sergei Arzhantsev, Klaas A. Zachariasse, and Mark Maroncelli pp 3454–3470 DOI: 10.1021/jp0559231 Supporting Info

Effects of Extension or Prevention of π-Conjugation on Photoinduced Electron Transfer Processes of Ferrocene−Oligothiophene−Fullerene Triads Takumi Nakamura, Hiroki Kanato, Yasuyuki Araki, Osamu Ito, Kazuo Takimiya, Tetsuo Otsubo, and Yoshio Aso pp 3471–3479 DOI: 10.1021/jp056436o Supporting Info

Effect of Aza Substitution on the Photophysical and Electrochemical Properties of Porphycenes: Characterization of the Near-IR-Absorbing Photosensitizers 2,7,12,17-Tetrakis(p-substituted phenyl)-3,6,13,16-tetraazaporphycenes Noemí Rubio, David Sánchez-García, Ana Jiménez-Banzo, Óscar Rey, José I. Borrell, Jordi Teixidó, and Santi Nonell pp 3480–3487 DOI: 10.1021/jp056494+ Supporting Info

Structural Control of the Electronic Properties of Photodynamic Azobenzene-Derivatized π-Conjugated Oligothiophenes Bruno Jousselme, Philippe Blanchard, Magali Allain, Eric Levillain, Marylène Dias, and Jean Roncali pp 3488–3494 DOI: 10.1021/jp060254s Supporting Info

Dications of Bis-triarylamino-[2.2]paracyclophanes: Evaluation of Excited State Couplings by GMH Analysis Stephan Amthor and Christoph Lambert pp 3495–3504 DOI: 10.1021/jp055098o

Gas-Phase Reactivity of the Ti8C12+ Met-car with Triatomic Sulfur-Containing Molecules: CS2, SCO, and SO2 James M. Lightstone, Melissa J. Patterson, Ping Liu, and Michael G. White pp 3505–3513 DOI: 10.1021/jp057277b

Ion Mobility Spectrometric Investigation of Aromatic Cations in the Gas Phase Toralf Beitz, Robert Laudien, and Hans-Gerd Löhmannsröben, Bernd Kallies pp 3514–3520 DOI: 10.1021/jp055335n

Transfer of Parahydrogen-Induced Hyperpolarization to 19F Lars T. Kuhn, Ute Bommerich, and Joachim Bargon pp 3521–3526 DOI: 10.1021/jp056219n

Spectroscopic Investigation of Al2N and Its Anion via Negative Ion Photoelectron Spectroscopy Giovanni Meloni, Sean M. Sheehan, Bradley F. Parsons, and Daniel M. Neumark pp 3527–3532 DOI: 10.1021/jp0562781

Influence of Temperature and Pressure on Shape and Shift of Impurity Optical Bands in Polymer Glasses Indrek Renge pp 3533–3545 DOI: 10.1021/jp056714j

Kinetic Study of the ClOO + NO Reaction Using Cavity Ring-Down Spectroscopy Shinichi Enami, Yosuke Hoshino, Yuki Ito, Satoshi Hashimoto, and Masahiro Kawasaki, Timothy J. Wallington pp 3546–3551 DOI: 10.1021/jp052688d

Relativistic DFT Study on the Reaction Mechanism of Second-Row Transition Metal Ru with CO2 Xian-Yang Chen, Yi-Xin Zhao, and Shu-Guang Wang pp 3552–3558 DOI: 10.1021/jp053296+

Kinetics of OH Radical Reaction with Anthracene and Anthracene-d10 Rajeshwar Ananthula, Takahiro Yamada, and Philip H. Taylor pp 3559–3566 DOI: 10.1021/jp054301c

Reaction of Oleic Acid Particles with NO3 Radicals: Products, Mechanism, and Implications for Radical-Initiated Organic Aerosol Oxidation Kenneth S. Docherty and Paul J. Ziemann pp 3567–3577 DOI: 10.1021/jp0582383 Supporting Info

Kinetics of NO and NO2 Evolution from Illuminated Frozen Nitrate Solutions C. S. Boxe, A. J. Colussi, M. R. Hoffmann, I. M. Perez, J. G. Murphy, and R. C. Cohen pp 3578–3583 DOI: 10.1021/jp055037q

UV Photodissociation Spectroscopy of Oxidized Undecylenic Acid Films Anthony L. Gomez, Jiho Park, Maggie L. Walser, Ao Lin, and Sergey A. Nizkorodov pp 3584–3592 DOI: 10.1021/jp0554442 Supporting Info

Measurement and Estimation of Rate Constants for the Reactions of Hydroxyl Radical with Several Alkanes and Cycloalkanes Edmond W. Wilson, Jr., Wesley A. Hamilton, Hillary R. Kennington, Bill Evans, III, and Nathan W. Scott, William B. DeMore pp 3593–3604 DOI: 10.1021/jp055841c

Shock Tube Pyrolysis of 1,2,4,5-Hexatetraene Cheryl H. Miller, Weiyong Tang, Robert S. Tranter, and Kenneth Brezinsky pp 3605–3613 DOI: 10.1021/jp055990v Supporting Info

Migration-Driven Instability in the Chlorite−Tetrathionate Reaction Zsanett Virányi, Dezsó Horváth, and Ágota Tóth pp 3614–3618 DOI: 10.1021/jp056084l

Photoinduced Oligomerization of Aqueous Pyruvic Acid M. I. Guzmán, A. J. Colussi, and M. R. Hoffmann pp 3619–3626 DOI: 10.1021/jp056097z

Effect of Water Density on Methanol Oxidation Kinetics in Supercritical Water Jeffrey T. Henrikson, Corey R. Grice, and Phillip E. Savage pp 3627–3632 DOI: 10.1021/jp057184u

Interactive Propagation of Photosensitive Chemical Waves on Two Circular Routes Satoshi Nakata, Sayaka Morishima, and Hiroyuki Kitahata pp 3633–3637 DOI: 10.1021/jp056881j

Kinetic and Product Yield Study of the Heterogeneous Gas−Surface Reaction of Anthracene and Ozone Nana-Owusua A. Kwamena, Michael E. Earp, Cora J. Young, and Jonathan P. D. Abbatt pp 3638–3646 DOI: 10.1021/jp056125d

Uptake of SO2 on HOBr−Ice Surfaces Ronghua Jin and Liang T. Chu pp 3647–3654 DOI: 10.1021/jp0564952

Favorable Pendant-Amino Metal Chelation in VX Nerve Agent Model Systems Indrajit Bandyopadhyay, Min Jeong Kim, Yoon Sup Lee, and David G. Churchill pp 3655–3661 DOI: 10.1021/jp055112x Supporting Info

Binding Energies of Water to Doubly Hydrated Cationized Glutamine and Structural Analogues in the Gas Phase Andrew S. Lemoff, Chih-Che Wu, Matthew F. Bush, and Evan R. Williams pp 3662–3669 DOI: 10.1021/jp055662v

Identification and Chemistry of C4H3 and C4H5 Isomers in Fuel-Rich Flames Nils Hansen, Stephen J. Klippenstein, Craig A. Taatjes, James A. Miller, Juan Wang, Terrill A. Cool, Bin Yang, Rui Yang, Lixia Wei, Chaoqun Huang, Jing Wang, Fei Qi, Matthew E. Law, and Phillip R. Westmoreland pp 3670–3678 DOI: 10.1021/jp056769l

Structure−Activity Relationship of Cyclic Nitroxides as SOD Mimics and Scavengers of Nitrogen Dioxide and Carbonate Radicals Sara Goldstein, Amram Samuni, Kalman Hideg, and Gabor Merenyi pp 3679–3685 DOI: 10.1021/jp056869r

Exploration of the Potential Energy Surfaces, Prediction of Atmospheric Concentrations, and Prediction of Vibrational Spectra for the HO2···(H2O)n (n = 1−2) Hydrogen Bonded Complexes Kristin S. Alongi, Theodore S. Dibble, George C. Shields, and Karl N. Kirschner pp 3686–3691 DOI: 10.1021/jp057165k Supporting Info

Molecular Orbital Studies of Gas-Phase Interactions between Complex Molecules Roger Gaudreault, M. A. Whitehead, and Theo G. M. van de Ven pp 3692–3702 DOI: 10.1021/jp050418p

Calculating Slow-Motional Electron Paramagnetic Resonance Spectra from Molecular Dynamics Using a Diffusion Operator Approach David E. Budil, Kenneth L. Sale, Khaled A. Khairy, and Peter G. Fajer pp 3703–3713 DOI: 10.1021/jp054738k

Theoretical Study of Free-Radical-Mediated 5-exo-Trig Cyclizations of Chiral 3-Substituted Hepta-1,6-dienes Philippe d'Antuono, Alain Fritsch, Laurent Ducasse, Frédéric Castet, Philippe James, and Yannick Landais pp 3714–3722 DOI: 10.1021/jp0549531 Supporting Info

An ab Initio Study on the Allene−Isocyanic Acid and Ketene−Vinylimine [2 + 2] Cycloaddition Reaction Paths Joanna E. Rode and Jan Cz. Dobrowolski pp 3723–3737 DOI: 10.1021/jp055073p Supporting Info

Structure and Dipole Moments of the Two Distinct Solvated Forms of p-Nitroaniline in Acetonitrile/CCl4 As Studied by Infrared Electroabsorption Spectroscopy Shinsuke Shigeto, Hirotsugu Hiramatsu, and Hiro-o Hamaguchi pp 3738–3743 DOI: 10.1021/jp055082y

Inelastic Neutron Scattering Spectrum of Cs2[B12H12]: Reproduction of Its Solid-State Vibrational Spectrum by Periodic DFT Damian G. Allis and Bruce S. Hudson pp 3744–3749 DOI: 10.1021/jp055285m

Theoretical Study of Stratospheric Relevant Anions: Nitrate−Nitric Acid Complexes O. Gálvez and P. C. Gómez, Luis F. Pacios pp 3750–3758 DOI: 10.1021/jp055935m

Structural and Vibrational Characterization of Tetracyanoethylene−Hexamethylbenzene as a Function of Pressure Jennifer A. Ciezak and Juscelino B. Leão pp 3759–3769 DOI: 10.1021/jp056351n Supporting Info

An Intricate Molecule: Aluminum Triiodide. Molecular Structure of AlI3 and Al2I6 from Electron Diffraction and Computation Magdolna Hargittai, Balázs Réffy, and Mária Kolonits pp 3770–3777 DOI: 10.1021/jp056498e Supporting Info

Theoretical Investigation of Product Channels in the CH3O2 + Br Reaction Joseph S. Francisco, John N. Crowley pp 3778–3784 DOI: 10.1021/jp056794r

Multicenter Bonding in Carbocations with Tetracoordinate Protons Robert Ponec, Patrick Bultinck, Pradeep Gutta and Dean J. Tantillo pp 3785–3789 DOI: 10.1021/jp0568430 Supporting Info

Time-Dependent Density Functional Theory Studies of the Photoswitching of the Two-Photon Absorption Spectra in Stilbene, Metacyclophenadiene, and Diarylethene Chromophores Aurora E. Clark pp 3790–3796 DOI: 10.1021/jp056904u Supporting Info

Theoretical Studies on the Structures, Thermodynamic Properties, Detonation Properties, and Pyrolysis Mechanisms of Spiro Nitramines Ling Qiu, Heming Xiao, Xuedong Gong, Xuehai Ju, and Weihua Zhu pp 3797–3807 DOI: 10.1021/jp054169g Supporting Info

Thermodynamic Functions of Conformational Changes. 2. Conformational Entropy as a Measure of Information Accumulation Bela Viskolcz, Szilard N. Fejer, and Imre G. Csizmadia pp 3808–3813 DOI: 10.1021/jp058219t

Structural and Electronic Properties of Neutral and Ionic GanOn Clusters with n = 4−7 Mrinalini Deshpande, D. G. Kanhere, and Ravindra Pandey pp 3814–3819 DOI: 10.1021/jp0506890

Computational Study of Matrix−Peptide Interactions in MALDI Mass Spectrometry: Interactions of 2,5- and 3,5-Dihydroxybenzoic Acid with the Tripeptide Valine−Proline−Leucine Faten H. Yassin and Dennis S. Marynick pp 3820–3825 DOI: 10.1021/jp058257c Supporting Info

A Theoretical Investigation on the Wurster's Crown Analogue of 18-Crown-6 Andrew L. Sargent, Brian J. Mosley, and John W. Sibert pp 3826–3837 DOI: 10.1021/jp055588g Supporting Info

Applicability of the Hindered Rotor Scheme to the Puckering Mode in Four-Membered Rings Peter Vansteenkiste, Veronique Van Speybroeck, Guido Verniest, Norbert De Kimpe, and Michel Waroquier pp 3838–3844 DOI: 10.1021/jp056211d

Theoretical Study on “Multilayer” Nitrogen Cages Hongwei Zhou, Ning-Bew Wong, Ge Zhou, and Anmin Tian pp 3845–3852 DOI: 10.1021/jp056435w

Issue 11

Evidence for the Production of N4 via the N2 A3Σu+ + N2 A3Σu+ Energy Pooling Reaction Jeffrey Barber, Douglas E. Hof, Chad A. Meserole, and David J. Funk pp 3853–3856 DOI: 10.1021/jp060616w

Magnetic Isotope Effect in the Photolysis of Organotin Compounds Anatoly L. Buchachenko, Vladimir L. Ivanov, Vitaly A. Roznyatovsky, and Yuri A. Ustynyuk pp 3857–3859 DOI: 10.1021/jp060592t

Photocatalytic Oxygenation of Pivalic Acid with Molecular Oxygen via Photoinduced Electron Transfer using 10-Methylacridinium Ions Kyou Suga, Kei Ohkubo, and Shunichi Fukuzumi pp 3860–3867 DOI: 10.1021/jp056637s Supporting Info

Photophysical and Photochemical Processes of 9,10-Dihydro-9-silaphenanthrene Derivatives: Photochemical Formation and Electronic Structure of 9-Silaphenanthrenes Hiroshi Hiratsuka, Hiroaki Horiuchi, Yasunari Furukawa, Hikaru Watanabe, Akiko Ishihara, Tetsuo Okutsu, Seiji Tobita, Tetsutaro Yoshinaga, Akihiro Shinohara, Norihiro Tokitoh, Makoto Oba, and Kozaburo Nishiyama pp 3868–3874 DOI: 10.1021/jp055405q

Reinterpretation of the Brønsted α for Redox Reactions Based on the Effect of Substituents on Hydride Transfer Reaction Rates between NAD+ Analogues In-Sook Han Lee, Young Ran Ji, and Eun Hee Jeoung pp 3875–3881 DOI: 10.1021/jp056745e Supporting Info

Comparison between IR Absorption and Raman Scattering Spectra of Liquid and Supercritical 1-Butanol Maia Sokolova, Stephen J. Barlow, Galina V. Bondarenko, Yuri E. Gorbaty, and Martyn Poliakoff pp 3882–3885 DOI: 10.1021/jp055931h Supporting Info

Methane Activation by Laser-Ablated V, Nb, and Ta Atoms:=MH2, CHMH3-, and (CH3)2MH2 Han-Gook Cho and Lester Andrews pp 3886–3902 DOI: 10.1021/jp057029f

Calculation of the Vibrationally Resolved Electronic Absorption Spectrum of the Propargyl Radical (H2CCCH) Wolfgang Eisfeld pp 3903–3910 DOI: 10.1021/jp056683s

Electron Paramagnetic Resonance Study of the Mononuclear Al Species Formed in the Reaction of Al Atoms and Cyclopropylamine at 77 K in an Adamantane Matrix H. A. Joly, J. Ashley, M. Y. Levesque, and J. P. Rank pp 3911–3919 DOI: 10.1021/jp056068o

Experimental and Theoretical UV Characterizations of Acetylacetone and Its Isomers S. Coussan, Y. Ferro, A. Trivella, M. Rajzmann, P. Roubin, R. Wieczorek, C. Manca, P. Piecuch, K. Kowalski, M. Włoch, S. A. Kucharski, and M. Musiał pp 3920–3926 DOI: 10.1021/jp056834r

Pulse Radiolysis Studies of the Reactions of CO3•- and NO2• with Nitrosyl(II)myoglobin and Nitrosyl(II)hemoglobin Francesca Boccini, Anastasia S. Domazou, and Susanna Herold pp 3927–3932 DOI: 10.1021/jp056452l

The Special Five-Membered Ring of Proline: An Experimental and Theoretical Investigation of Alkali Metal Cation Interactions with Proline and Its Four- and Six-Membered Ring Analogues R. M. Moision and P. B. Armentrout pp 3933–3946 DOI: 10.1021/jp060230l Supporting Info

CF3 Rotation in 3-(Trifluoromethyl)phenanthrene: Solid State 19F and 1H NMR Relaxation and Bloch−Wangsness−Redfield Theory Peter A. Beckmann, Jessie Rosenberg, Kerstin Nordstrom, Clelia W. Mallory, and Frank B. Mallory pp 3947–3953 DOI: 10.1021/jp056643o

CF3 Rotation in 3-(Trifluoromethyl)phenanthrene. X-ray Diffraction and ab Initio Electronic Structure Calculations Xianlong Wang, Frank B. Mallory, Clelia W. Mallory, Peter A. Beckmann, Arnold L. Rheingold, and Michelle M. Francl pp 3954–3960 DOI: 10.1021/jp056662y Supporting Info

Conformation Effects on the Electronic Structures of β-Alanine Shan Xi Tian pp 3961–3966 DOI: 10.1021/jp054702s

Ammoniated Electron as a Solvent Stabilized Multimer Radical Anion Ilya A. Shkrob pp 3967–3976 DOI: 10.1021/jp055500z Supporting Info

Electronic and Molecular Structure of Aminimides (1-Acyl-2,2,2-trimethyldiazan-2-ium-1-ide). 1. Formaminimide (HCON-N+Me3) Mircea D. Gheorghiu, Ana Racoveanu, and Mitchell R. Zakin pp 3977–3985 DOI: 10.1021/jp055528a Supporting Info

Efficient Photochemical Merocyanine-to-Spiropyran Ring Closure Mechanism through an Extended Conical Intersection Seam. A Model CASSCF/CASPT2 Study Isabel Gómez, Mar Reguero, and Michael A. Robb pp 3986–3991 DOI: 10.1021/jp056208u Supporting Info

Gas-Phase DNA Oligonucleotide Structures. A QM/MM and Atoms in Molecules Study Arturo Robertazzi and James A. Platts pp 3992–4000 DOI: 10.1021/jp056626z Supporting Info

Reaction Mechanism between Carbonyl Oxide and Hydroxyl Radical: A Theoretical Study Alex Mansergas and Josep M. Anglada pp 4001–4011 DOI: 10.1021/jp057133x Supporting Info

Adenine Tautomers: Relative Stabilities, Ionization Energies, and Mismatch with Cytosine C. Fonseca Guerra, F. M. Bickelhaupt, S. Saha, and F. Wang pp 4012–4020 DOI: 10.1021/jp057275r Supporting Info

Density Functional Study of Electron Paramagnetic Resonance Parameters and Spin Density Distributions of Dicopper(I) Complexes with Bridging Azo and Tetrazine Radical-Anion Ligands Christian Remenyi, Roman Reviakine, and Martin Kaupp pp 4021–4033 DOI: 10.1021/jp057594i Supporting Info

Parametrizing PCM to Obtain Solvation Free Energies from Group Contributions. 1 Carmen Lucia de O. Mendes, Clarissa O. da Silva, and Edilson C. da Silva pp 4034–4041 DOI: 10.1021/jp053520v

Structure and Hydrogen Bonding in Liquid and Supercritical Aqueous NaCl Solutions at a Pressure of 1000 bar and Temperatures up to 500 °C: A Comprehensive Experimental and Computational Study G. V. Bondarenko, Yu. E. Gorbaty, A. V. Okhulkov, and A. G. Kalinichev pp 4042–4052 DOI: 10.1021/jp0537198

Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent Adriana Dinescu, Clinton Whiteley, Rachel R. Combs, and Thomas R. Cundari pp 4053–4056 DOI: 10.1021/jp055060b Supporting Info

Small ScCn Cyclic Clusters: A Density Functional Study of Their Structure and Stability Pilar Redondo, Carmen Barrientos, and Antonio Largo pp 4057–4064 DOI: 10.1021/jp055390w Supporting Info

Dynamics of the Intermolecular Transfer Integral in Crystalline Organic Semiconductors Alessandro Troisi and Giorgio Orlandi pp 4065–4070 DOI: 10.1021/jp055432g

Geometries and Electronic Properties of the Neutral and Charged Rare Earth Yb-Doped Sin (n = 1−6) Clusters: A Relativistic Density Functional Investigation Run-Ning Zhao, Zhao-Yu Ren, Ping Guo, Jin-Tao Bai, Chong-Hui Zhang, and Ju-Guang Han pp 4071–4079 DOI: 10.1021/jp055551w

Heats of Transfer in the Diffusion Layer before the Surface and the Surface Temperature for a Catalytic Hydrogen Oxidation (H2 + (1/2)O2 → H2O) Reaction Lianjie Zhu, Ger J. M. Koper, and Dick Bedeaux pp 4080–4088 DOI: 10.1021/jp056301i

Stability of Carbon−Nitrogen Cages in Fourfold Symmetry Douglas L. Strout pp 4089–4092 DOI: 10.1021/jp0563540 Supporting Info

Thermochemistry of the Chromium Hydroxides Cr(OH)n, n = 2−6, and the Oxyhydroxide CrO(OH)4: Ab Initio Predictions Ida M. B. Nielsen and Mark D. Allendorf pp 4093–4099 DOI: 10.1021/jp0564546 Supporting Info

The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited George S. Fanourgakis and Sotiris S. Xantheas pp 4100–4106 DOI: 10.1021/jp056477k

Theoretical Investigation on the Replacement of CH Groups by N Atoms in Caged Structure (CH)8 Ge Zhou, Xu-Mei Pu, Ning-Bew Wong, Anmin Tian, and Hongwei Zhou pp 4107–4114 DOI: 10.1021/jp056602s

Time Dependent Density Functional Theory Modeling of Chiroptical Properties of Small Amino Acids in Solution Matthew D. Kundrat and Jochen Autschbach pp 4115–4123 DOI: 10.1021/jp056694l

Products of the Triplet Excited State Produced in the Radiolysis of Liquid Benzene Kazuyuki Enomoto, Jay A. LaVerne, and Simon M. Pimblott pp 4124–4130 DOI: 10.1021/jp057153z

Comment on “Controversy on the First Ionization Potential of PuO2 (Nearly) Settled by New Experimental Evidence” John K. Gibson, Marta Santos, Joaquim Marçalo, João Paulo Leal, António Pires de Matos, and Richard G. Haire pp 4131–4132 DOI: 10.1021/jp060472l

Issue 12

Laser Probes of Conformational Isomerization in Flexible Molecules and Complexes Timothy S. Zwier pp 4133–4150 DOI: 10.1021/jp056390z

The Spin Mixing Process of a Radical Pair in Low Magnetic Field Observed by Transient Absorption Detected Nanosecond Pulsed Magnetic Field Effect Tomoaki Miura, Kiminori Maeda, Tatsuo Arai pp 4151–4156 DOI: 10.1021/jp056488d

Infrared Spectra and Density Functional Calculations for M(OH)2,3 and HOMO Molecules and M(OH)2+ Cations (M = Y, La) Xuefeng Wang and Lester Andrews pp 4157–4168 DOI: 10.1021/jp0570263

Conformational Study of Monomeric 2,3-Butanediols by Matrix-Isolation Infrared Spectroscopy and DFT Calculations A. J. Lopes Jesus, Mário T. S. Rosado, Igor Reva, Rui Fausto, M. Ermelinda Eusébio, and J. S. Redinha pp 4169–4179 DOI: 10.1021/jp0572737 Supporting Info

Fluorobenzene−Nucleobase Interactions: Hydrogen Bonding or π-Stacking? Roman Leist, Jann A. Frey, and Samuel Leutwyler pp 4180–4187 DOI: 10.1021/jp057100h

Hydrogen Bonding of the Nucleobase Mimic 2-Pyridone to Fluorobenzenes: An ab Initio Investigation Jann A. Frey, Roman Leist, and Samuel Leutwyler pp 4188–4195 DOI: 10.1021/jp057101+ Supporting Info

Salt and Solvent Effects on the Kinetics of the Oxidation of the Excited State of the [Ru(bpy)3]2+ Complex by S2O82- T. Lopes-Costa, P. Lopez-Cornejo, I. Villa, P. Perez-Tejeda, R. Prado-Gotor, and F. Sanchez pp 4196–4201 DOI: 10.1021/jp055189l

Experimental Microkinetic Approach of the Photocatalytic Oxidation of Isopropyl Alcohol on TiO2. Part 1. Surface Elementary Steps Involving Gaseous and Adsorbed C3HxO Species F. Arsac, D. Bianchi, J. M. Chovelon, C. Ferronato, and J. M. Herrmann pp 4202–4212 DOI: 10.1021/jp055342b

Experimental Microkinetic Approach of the Photocatalytic Oxidation of Isopropyl Alcohol on TiO2. Part 2. From the Surface Elementary Steps to the Rates of Oxidation of the C3HxO Species F. Arsac, D. Bianchi, J. M. Chovelon, C. Ferronato, and J. M. Herrmann pp 4213–4222 DOI: 10.1021/jp057255p

Quantum Chemical Modeling of Reaction Mechanism for 2-Oxoglutarate Dependent Enzymes: Effect of Substitution of Iron by Nickel and Cobalt Igor A. Topol*, Alexander V. Nemukhin, Konstantin Salnikow, Raul E. Cachau, Yuri G. Abashkin, Kazimierz S. Kasprzak, and Stanley K. Burt pp 4223–4228 DOI: 10.1021/jp055633k Supporting Info

Hydrogen Bond Detection Jens Thar and Barbara Kirchner pp 4229–4237 DOI: 10.1021/jp056133u Supporting Info

Second Hyperpolarizabilities (γ) of Bisimidazole and Bistriazole Benzenes: Diradical Character, Charged State, and Spin State Dependences Masayoshi Nakano, Ryohei Kishi, Nozomi Nakagawa, Suguru Ohta, Hideaki Takahashi, and Shin-ichi Furukawa, Kenji Kamada and Koji Ohta, Benoît Champagne and Edith Botek, Satoru Yamada and Kizashi Yamaguchi pp 4238–4243 DOI: 10.1021/jp056672z Supporting Info

Experimental and Computational Studies of Alkali-Metal Coinage-Metal Clusters Ying-Chan Lin and Dage Sundholm, Jonas Jusélius, Li-Feng Cui, Xi Li, Hua-Jin Zhai, and Lai-Sheng Wang pp 4244–4250 DOI: 10.1021/jp056789n Supporting Info

Energy Flow and Fragmentation Dynamics of N,N-Dimethylisopropylamine Jaimie L. Gosselin, Michael P. Minitti, Fedor M. Rudakov, Theis I. Sølling, and Peter M. Weber pp 4251–4255 DOI: 10.1021/jp0574706

Dipole-Bound Anions of β-Alanine: Canonical and Zwitterionic Conformers Shan Xi Tian pp 4256–4259 DOI: 10.1021/jp060074i

Performance of Multiplicity-Based Energy Correctors for Molecules Containing Second-Row Elements Luis A. Agapito, Martha G. Maffei, Pablo F. Salazar, and Jorge M. Seminario pp 4260–4265 DOI: 10.1021/jp057235n

Experimental and Theoretical Study of Hyperconjugative Interaction Effects on NMR 1JCH Scalar Couplings Rubén H. Contreras, Ángel L. Esteban, Ernesto Díez, Ernest W. Della, Ian J. Lochert, Francisco P. dos Santos, and Cláudio F. Tormena pp 4266–4275 DOI: 10.1021/jp0555201

The Semi-Ideal Solution Theory for Mixed Ionic Solutions at Solid−Liquid−Vapor Equilibrium Yu-Feng Hu, Shuan-Shi Fan and De-Qing Liang pp 4276–4284 DOI: 10.1021/jp0542672 Supporting Info

Comment on “Theoretical Investigation of the Formation Mechanism of Metallofullerene Y@C82” Douglas L. Strout p 4285 DOI: 10.1021/jp053586q

Reply to “Comment on ‘Theoretical Investigation of the Formation Mechanism of Metallofullerene Y@C82'” Li-Hua Gan and Chun-Ru Wang p 4286 DOI: 10.1021/jp068009w

Issue 13

Mindless Chemistry Partha P. Bera, Kurt W. Sattelmeyer, Martin Saunders, Henry F. Schaefer III, and Paul v. R. Schleyer pp 4287–4290 DOI: 10.1021/jp057107z Supporting Info

Charge Resonance Character in the Charge Transfer State of Bianthryls: Effect of Symmetry Breaking on Time-Resolved Near-IR Absorption Spectra Tomohisa Takaya, Satyen Saha, Hiro-o Hamaguchi, Moloy Sarkar, Anunay Samanta, and Koichi Iwata pp 4291–4295 DOI: 10.1021/jp060049c

Early Stages of Styrene−Isoprene Copolymerization in Gas Phase Clusters Probed by Resonance Enhanced Multiphoton Ionization Hatem Mahmoud, Igor N. Germanenko, and M. Samy El-Shall pp 4296–4298 DOI: 10.1021/jp060830k

Uncovering the Fundamental Chemistry of Alkyl + O2 Reactions via Measurements of Product Formation Craig A. Taatjes pp 4299–4312 DOI: 10.1021/jp056997f Supporting Info

Critical Dynamics of the Binary System Nitroethane/3-Methylpentane: Relaxation Rate and Scaling Function I. Iwanowski, K. Leluk, M. Rudowski, and U. Kaatze pp 4313–4319 DOI: 10.1021/jp0569584

Solvent and Linker Influences on AQ•-/dA•+ Charge-Transfer State Energetics and Dynamics in Anthraquinonyl-Linker-Deoxyadenosine Conjugates Yasser H. A. Hussein, Neil Anderson, Tianquan T. Lian, Ibrahim M. Abdou, Lucjan Strekowski, Victor A. Timoshchuk, Morteza M. Vaghefi, and Thomas L. Netzel pp 4320–4328 DOI: 10.1021/jp054395q Supporting Info

Photophysical and Theoretical Investigations of Oligo(p-phenyleneethynylene)s: Effect of Alkoxy Substitution and Alkyne−Aryl Bond Rotations P. V. James, P. K. Sudeep, C. H. Suresh, and K. George Thomas pp 4329–4337 DOI: 10.1021/jp055184o Supporting Info

Potassium Ion Controlled Switching of Intra- to Intermolecular Electron Transfer in Crown Ether Appended Free-Base Porphyrin−Fullerene Donor−Acceptor Systems Francis D'Souza, Raghu Chitta, Suresh Gadde, Melvin E. Zandler, Amy L. McCarty, Atula S. D. Sandanayaka, Yasuyaki Araki, and Osamu Ito pp 4338–4347 DOI: 10.1021/jp055284u Supporting Info

Absorption Spectra, Photophysical Properties, and Redox Behavior of Ruthenium(II) Polypyridine Complexes Containing Accessory Dipyrromethene−BF2 Chromophores Maurilio Galletta, Fausto Puntoriero, Sebastiano Campagna, Claudio Chiorboli, Manuel Quesada, Sebastien Goeb, and Raymond Ziessel pp 4348–4358 DOI: 10.1021/jp057094p Supporting Info

Free-Jet Rotational Spectrum and Tunneling Motion of Difluoromethane···Xenon Walther Caminati pp 4359–4362 DOI: 10.1021/jp060330r

Electron Capture Detector Response and Dissociative Electron Attachment Cross Sections in Chloroalkanes and Chloroalkenes Sathaporn Onanong, Paul D. Burrow, Steve D. Comfort, and Patrick J. Shea pp 4363–4368 DOI: 10.1021/jp058293b

Spectroscopic Characterization of a Series of Platinum Acetylide Complexes Having a Localized Triplet Exciton Thomas M. Cooper, Douglas M. Krein, Aaron R. Burke, Daniel G. McLean, Joy E. Rogers, Jonathan E. Slagle, and Paul A. Fleitz pp 4369–4375 DOI: 10.1021/jp056663q

Identification of C5Hx Isomers in Fuel-Rich Flames by Photoionization Mass Spectrometry and Electronic Structure Calculations Nils Hansen, Stephen J. Klippenstein, James A. Miller, Juan Wang, Terrill A. Cool, Matthew E. Law, Phillip R. Westmoreland, Tina Kasper, and Katharina Kohse-Höinghaus pp 4376–4388 DOI: 10.1021/jp0569685 Supporting Info

Photoreactions in the Gas-Phase Complexes of Mg•+−Dioxanes Haichuan Liu, Yihua Hu, and Shihe Yang, Wenyue Guo, Qingtao Fu, and Ling Wang pp 4389–4396 DOI: 10.1021/jp060002r

Magnitude of the CH/π Interaction in the Gas Phase: Experimental and Theoretical Determination of the Accurate Interaction Energy in Benzene-methane Kenta Shibasaki, Asuka Fujii, Naohiko Mikami, and Seiji Tsuzuki pp 4397–4404 DOI: 10.1021/jp0605909

Time-Dependent Infrared Emission Following Photodissociation of Nitromethane and Chloropicrin Elisabeth A. Wade, Kristina E. Reak, and Sissi L. Li, Samuel M. Clegg, Peng Zou, and David L. Osborn pp 4405–4412 DOI: 10.1021/jp054480y

Theory and Application of Dissociative Electron Capture in Molecular Identification Crystal D. Havey, Mark Eberhart, Travis Jones, Kent J. Voorhees, James A. Laramée, Robert B. Cody, and Dennis P. Clougherty pp 4413–4418 DOI: 10.1021/jp056166+

Atmospheric Oxidation Pathways of Acetic Acid Claudette M. Rosado-Reyes and Joseph S. Francisco pp 4419–4433 DOI: 10.1021/jp0567974 Supporting Info

Theoretical Studies of the Photochemical Dynamics of Acetylacetone: Isomerzation, Dissociation, and Dehydration Reactions Xue-Bo Chen, Wei-Hai Fang, and David Lee Phillips pp 4434–4441 DOI: 10.1021/jp057306i Supporting Info

Falloff Curves for the Reaction CH3 + O2 (+ M) → CH3O2 (+ M) in the Pressure Range 2−1000 Bar and the Temperature Range 300−700 K Ravi X. Fernandes, Klaus Luther, and Jürgen Troe pp 4442–4449 DOI: 10.1021/jp056850o

Reaction of Cl Atoms with C6F13CH2OH, C6F13CHO, and C3F7CHO G. Solignac, A. Mellouki, and G. Le Bras, I. Barnes and Th. Benter pp 4450–4457 DOI: 10.1021/jp0570162

Kinetics of the OH + HCNO Reaction Wenhui Feng, Justin P. Meyer, and John F. Hershberger pp 4458–4464 DOI: 10.1021/jp058305t

Relationship between the Time-Dependence of a Transient-State Kinetic Isotope Effect and the Location of Complexes in a Reaction Sequence Harvey F. Fisher, Bruce A. Palfey, Steven J. Maniscalco, and Lawrence Indyk pp 4465–4472 DOI: 10.1021/jp057254x

High-Level Coupled-Cluster Methods for Electron Spin Resonance Spectra: On the Experimental Spectrum of the Silacyclobutane Radical Cation Afaf R. Al Derzi, Stefan Fau, and Rodney J. Bartlett pp 4473–4478 DOI: 10.1021/jp058164v

Reaction Coordinate Analysis of the S2−S1 Internal Conversion of Phenylacetylene Yoshiaki Amatatsu pp 4479–4486 DOI: 10.1021/jp054008c Supporting Info

Conformational Stability of a Model Macrocycle Tetraamide: An ab Initio Study Rubén D. Parra, Brian Yoo, and Mike Wemhoff pp 4487–4494 DOI: 10.1021/jp060120e Supporting Info

Mechanisms of the Reactions of W and W+ with H2O: Computational Studies D. G. Musaev, S. Xu, S. Irle, and M. C. Lin pp 4495–4501 DOI: 10.1021/jp054683m Supporting Info

A Density Functional Study on Beryllium-Doped Carbon Dianion Clusters CnBe2- (n = 4−14) M. D. Chen, X. B. Li, J. Yang, and Q. E. Zhang, C. T. Au pp 4502–4508 DOI: 10.1021/jp054830g

Methyl and Phenyl Substitution Effects on the Proton Affinities of Hydrides of First and Second Row Elements and Substituent Effects on the Proton Affinities of Ring Carbons in Benzene: A DFT Study Pham-Cam Nam and Minh Tho Nguyen, Asit K. Chandra pp 4509–4515 DOI: 10.1021/jp055219k

Electro-optical Parameters of Bond Polarizability Model for Aluminosilicates Konstantin S. Smirnov, Daniel Bougeard, and Poonam Tandon pp 4516–4523 DOI: 10.1021/jp060151+

Theoretical Study of Structure, Vibrational Frequencies, and Electronic Spectra of Polychlorinated Dibenzo-p-dioxins Ivan Ljubić and Aleksandar Sabljić pp 4524–4534 DOI: 10.1021/jp056013m Supporting Info

Molecular Fragments in Density Functional Theory José L. Gázquez, Andrés Cedillo, Badhin Gómez, and Alberto Vela pp 4535–4537 DOI: 10.1021/jp056421q

Bilateral, Difunctional Nanosphere Aggregates and Their Assembly Mediated by Polymer Chains S. M. Barber, P. J. Costanzo, N. W. Moore, T. E. Patten, K. S. Lancaster, C. B. Lebrilla, and T. L. Kuhl pp 4538–4542 DOI: 10.1021/jp0560617

The Electronic Structure of Alkali Aurides. A Four-Component Dirac−Kohn−Sham Study Leonardo Belpassi, Francesco Tarantelli, and Antonio Sgamellotti, Harry M. Quiney pp 4543–4554 DOI: 10.1021/jp054938w Supporting Info

Transition-State Characterization of the Ammonia Ionization Process in Aqueous Solution via the Free-Energy Gradient Method Masataka Nagaoka, Yukihiko Nagae, Yoshiyuki Koyano, and Yuki Oishi pp 4555–4563 DOI: 10.1021/jp056115c

Theoretical Study of the Complexes of Horminone with Mg2+ and Ca2+ Ions and Their Relation with the Bacteriostatic Activity Inés Nicolás and Miguel Castro pp 4564–4573 DOI: 10.1021/jp0565812 Supporting Info

Perfluorobutane Sulfonic Acid Hydration and Interactions with O2 Adsorbed on Pt3 Liuming Yan, Perla B. Balbuena, and Jorge M. Seminario pp 4574–4581 DOI: 10.1021/jp056748r

Planar Tetracoordinated Silicon in Silicon Carbonyl Complexes: A DFT Approach P. Belanzoni, G. Giorgi, G. F. Cerofolini, and A. Sgamellotti pp 4582–4591 DOI: 10.1021/jp056829n

Influence of Geometry Relaxation on the Energies of the S1 and S2 States of Violaxanthin, Zeaxanthin, and Lutein Andreas Dreuw pp 4592–4599 DOI: 10.1021/jp057385y

Trajectory Approach to the Mode-Selected Photodissociation of CS2 Huei Tarng Liou, Yih Chung Chang, and Zeyoung Liou pp 4600–4606 DOI: 10.1021/jp060012s

Thermal Reactions of Benzoxazole. Single Pulse Shock Tube Experiments and Quantum Chemical Calculations Assa Lifshitz, Carmen Tamburu, Aya Suslensky, and Faina Dubnikova pp 4607–4613 DOI: 10.1021/jp057063u

Hydrogen Atom Mediated Stone−Wales Rearrangement of Pyracyclene: A Model for Annealing in Fullerene Formation Mark R. Nimlos, Jonathan Filley, and J. Thomas McKinnon: p 4614 DOI: 10.1021/jp061383b

Issue 14

Freezing Halide Ion Solutions and the Release of Interhalogens to the Atmosphere Paul O'Driscoll, Kathrin Lang, Nicholas Minogue, and John Sodeau pp 4615–4618 DOI: 10.1021/jp060491v

An Anomalous Bond Angle in (116)H2. Theoretical Evidence for Supervalent Hybridization Clinton S. Nash and Wesley W. Crockett pp 4619–4621 DOI: 10.1021/jp060888z Supporting Info

Longitudinal Electron Spin Relaxation Induced by Degenerate Electron Exchange as Studied by Time-Resolved Magnetic Field Effects Vsevolod I. Borovkov, Konstantin L. Ivanov, Victor A. Bagryansky, and Yuri N. Molin pp 4622–4628 DOI: 10.1021/jp054780f

Extreme Fluorescence Sensitivity of Some Aniline Derivatives to Aqueous and Nonaqueous Environments: Mechanistic Study and Its Implication as a Fluorescent Probe Juro Oshima, Satoru Shiobara, Hideki Naoumi, Shigeo Kaneko, Toshitada Yoshihara, Ashok K. Mishra, and Seiji Tobita pp 4629–4637 DOI: 10.1021/jp0570014

In Search of Excited-State Proton Transfer in the Lumichrome Dimer in the Solid State: Theoretical and Experimental Approach Ewa Sikorska, Igor Khmelinskii, Maciej Kubicki, Wiesław Prukała, Marcin Hoffmann, Isabel F. Machado, Luis F. V. Ferreira, Jerzy Karolczak, David R. Worrall, Alina Krawczyk, Małgorzata Insińska-Rak, and Marek Sikorski pp 4638–4648 DOI: 10.1021/jp060072y Supporting Info

Theoretical Study on the Excited-State Intramolecular Proton Transfer in the Aromatic Schiff Base Salicylidene Methylamine: an Electronic Structure and Quantum Dynamical Approach Juan Manuel Ortiz-Sánchez, Ricard Gelabert, Miquel Moreno, and José M. Lluch pp 4649–4656 DOI: 10.1021/jp0604600

The Use of Multidimensional Franck−Condon Simulations to Assess Model Chemistries: A Case Study on Phenol Igor Pugliesi and Klaus Müller-Dethlefs pp 4657–4667 DOI: 10.1021/jp058226h

Franck−Condon Simulations of Clusters: Phenol−Nitrogen Igor Pugliesi, M. J. Watkins, and Klaus Müller-Dethlefs pp 4668–4677 DOI: 10.1021/jp058227+

Conformational Preferences and Internal Rotation in Alkyl- and Phenyl-Substituted Thiourea Derivatives Vyacheslav S. Bryantsev and Benjamin P. Hay pp 4678–4688 DOI: 10.1021/jp056906e Supporting Info

Conformational Flexibility of l-Alanine Zwitterion Determines Shapes of Raman and Raman Optical Activity Spectral Bands Josef Kapitán, Vladimír Baumruk, Vladimír Kopecký, Jr., and Petr Bouř pp 4689–4696 DOI: 10.1021/jp060260o

Steric Asymmetry in Electron Transfer from Potassium Atoms to Oriented Nitromethane (CH3NO2) Molecules Philip R. Brooks, Peter W. Harland, and Crystal E. Redden pp 4697–4701 DOI: 10.1021/jp060265l

Geometry and Solvent Dependence of the Electronic Spectra of the Amide Group and Consequences for Peptide Circular Dichroism Jiří Šebek, Zdeněk Kejík, and Petr Bouř pp 4702–4711 DOI: 10.1021/jp060813v Supporting Info

The Complexes between CH3OH and CF4. Infrared Matrix Isolation and Theoretical Studies Z. Mielke, S. Coussan, K. Mierzwicki, P. Roubin, and M. Sałdyka pp 4712–4718 DOI: 10.1021/jp057300t Supporting Info

Formation of Naphthalene, Indene, and Benzene from Cyclopentadiene Pyrolysis: A DFT Study Dong Wang and Angela Violi, Do Hyong Kim and James A. Mullholland pp 4719–4725 DOI: 10.1021/jp053628a Supporting Info

Thermal Decomposition Mechanism of Disilane Kazumasa Yoshida, Keiji Matsumoto, Tatsuo Oguchi, Kenichi Tonokura, and Mitsuo Koshi pp 4726–4731 DOI: 10.1021/jp055280p Supporting Info

Kinetics and Mechanisms of the Reactions of Hydroxyl Radicals and Hydrated Electrons with Nitrosamines and Nitramines in Water Stephen P. Mezyk, Daryl B. Ewing, James J. Kiddle, and Keith P. Madden pp 4732–4737 DOI: 10.1021/jp056017r Supporting Info

Competitive Diffusion-Influenced Reaction of a Reactive Particle with Two Static Sinks V. M. Bluett and N. J. B. Green pp 4738–4752 DOI: 10.1021/jp0568881

Kinetics and Mechanism of the Oxidation of Sulfite by Chlorine Dioxide in a Slightly Acidic Medium Attila K. Horváth and István Nagypál pp 4753–4758 DOI: 10.1021/jp060246b Supporting Info

Quantum Chemical Study of the Photocoloration Reaction in the Napthoxazine Series F. Maurel, J. Aubard, P. Millie, J. P. Dognon, M. Rajzmann, R. Guglielmetti, and A. Samat pp 4759–4771 DOI: 10.1021/jp054976f

The Possible Covalent Nature of N−H···O Hydrogen Bonds in Formamide Dimer and Related Systems: An Ab Initio Study Sławomir J. Grabowski, W. Andrzej Sokalski, and Jerzy Leszczynski pp 4772–4779 DOI: 10.1021/jp055613i

Theoretical Study of Endohedral C36 and Its Dimers Hong Seok Kang pp 4780–4786 DOI: 10.1021/jp055850l

Revisiting the Structure of (LiCH3)n Aggregates Using Car−Parrinello Molecular Dynamics Hélène Gérard, Aurélien de la Lande, Jacques Maddaluno, Olivier Parisel, and Mark E. Tuckerman pp 4787–4794 DOI: 10.1021/jp056326h

Copper Cation Interactions with Biologically Essential Types of Ligands: A Computational DFT Study Matěj Pavelka, Milan Šimánek, Jiří Šponer, and Jaroslav V. Burda pp 4795–4809 DOI: 10.1021/jp056868z Supporting Info

Nonclassical Carbocations as C−H Hydrogen Bond Donors Mihaela D. Bojin and Dean J. Tantillo pp 4810–4816 DOI: 10.1021/jp056965s Supporting Info

Theoretical Study on the Second-Order Nonlinear Optical Properties of Asymmetric Spirosilabifluorene Derivatives Guochun Yang, Zhongmin Su, and Chunsheng Qin pp 4817–4821 DOI: 10.1021/jp0600099

Effects of Intermolecular Vibrational Coupling and Liquid Dynamics on the Polarized Raman and Two-Dimensional Infrared Spectral Profiles of Liquid N,N-Dimethylformamide Analyzed with a Time-Domain Computational Method Hajime Torii pp 4822–4832 DOI: 10.1021/jp060014c

An Investigation of Hydrogen-Bonding Effects on the Nitrogen and Hydrogen Electric Field Gradient and Chemical Shielding Tensors in the 9-Methyladenine Real Crystalline Structure: A Density Functional Theory Study Mahmoud Mirzaei and Nasser L. Hadipour pp 4833–4838 DOI: 10.1021/jp0600920

QTAIM Charge−Charge Flux−Dipole Flux Models for the Infrared Fundamental Intensities of the Fluorochloromethanes João Viçozo da Silva, Jr., Roberto L. A. Haiduke, and Roy E. Bruns pp 4839–4845 DOI: 10.1021/jp060553h

Density Functional Investigation of High-Spin XY (X = Cr, Mo, W and Y = C, N, O) Molecules F. Stevens, I. Carmichael, F. Callens, and M. Waroquier pp 4846–4853 DOI: 10.1021/jp060717u

Spectroscopy of the Cyano Radical in an Aqueous Environment Piotr A. Pieniazek, Stephen E. Bradforth, and Anna I. Krylov pp 4854–4865 DOI: 10.1021/jp0545952

High-Spin Radical Cations of a Dendritic Oligoarylamine Yasukazu Hirao, Haruhiro Ino, Akihiro Ito, and Kazuyoshi Tanaka, Tatsuhisa Kato pp 4866–4872 DOI: 10.1021/jp0557924

Calculation of Solvation Free Energy from Quantum Mechanical Charge Density and Continuum Dielectric Theory Mingliang Wang and Chung F. Wong pp 4873–4879 DOI: 10.1021/jp0565195

Vibrational Spectroscopy of Reduced Re(I) Complexes of 1,10-Phenanthroline and Substituted Analogues Sarah L. Howell and Keith C. Gordon pp 4880–4887 DOI: 10.1021/jp056614d Supporting Info

A Theoretical Study on the Third-Order Nonlinear Optical Properties of π-Conjugated Linear Porphyrin Arrays Yoichi Matsuzaki, Atsushi Nogami, Akihiko Tsuda and Atsuhiro Osuka, Kazuyoshi Tanaka pp 4888–4899 DOI: 10.1021/jp0582989 Supporting Info

Cationic Germanium Fluorides: A Theoretical Investigation on the Structure, Stability, and Thermochemistry of GeFn/GeFn+ (n = 1−3) Paola Antoniotti, Stefano Borocci, Nicoletta Bronzolino, Maria Giordani, and Felice Grandinetti pp 4900–4905 DOI: 10.1021/jp057064m

Theoretical Studies on Dications and Trications of FH, ClH, and BrH. Properties of the Bound 15Σ- States. Electron-Spin g-Factors and Fine/Hyperfine Constants of the Metastable X3Σ- States of ClH2+ and BrH2+ Pablo J. Bruna and Friedrich Grein pp 4906–4917 DOI: 10.1021/jp0572838

Investigation of the Influence of Hydroxy Groups on the Radical Scavenging Ability of Polyphenols Velmurugan Thavasi, Lai Peng Leong, and Ryan Phillip Anthony Bettens pp 4918–4923 DOI: 10.1021/jp057315r

Simulations of Liquid Ammonia Based on the Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approach Anan Tongraar, Teerakiat Kerdcharoen, and Supot Hannongbua pp 4924–4929 DOI: 10.1021/jp057342h

Is the Hypothiocyanite Anion (OSCN)- the Major Product in the Peroxidase Catalyzed Oxidation of the Thiocyanate Anion (SCN)-? A Joint Experimental and Theoretical Study Suresh Dua, Micheal J. Maclean, Mark Fitzgerald, Andrew M. McAnoy, and John H. Bowie pp 4930–4936 DOI: 10.1021/jp058144t

Determination of Ionic Liquids Solvent Properties Using an Unusual Probe: The Electron Donor−Acceptor Complex between 4,4‘-bis(Dimethylamino)-benzophenone and Tetracyanoethene Cinzia Chiappe and Daniela Pieraccini pp 4937–4941 DOI: 10.1021/jp057236f

Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and its Use to Test Theoretical Methods Yan Zhao, Núria González-García, and Donald G. Truhlar* p 4942 DOI: 10.1021/jp061040d

Issue 15

Prying Apart a Water Molecule with Anionic H-Bonding: A Comparative Spectroscopic Study of the X-·H2O (X = OH, O, F, Cl, and Br) Binary Complexes in the 600−3800 cm-1 Region Joseph R. Roscioli, Eric G. Diken, and Mark A. Johnson, Samantha Horvath and Anne B. McCoy pp 4943–4952 DOI: 10.1021/jp056022v

Broadband Dielectric Study of Dynamics of Poly(vinyl pyrrolidone)−Ethylene Glycol Oligomer Blends N. Shinyashiki, R. J. Sengwa, S. Tsubotani, H. Nakamura, S. Sudo, and S. Yagihara pp 4953–4957 DOI: 10.1021/jp0605193

Fenchone, Camphor, 2-Methylenefenchone and 2-Methylenecamphor: A Vibrational Circular Dichroism Study Giovanna Longhi, Sergio Abbate, Roberto Gangemi, Egidio Giorgio, and Carlo Rosini pp 4958–4968 DOI: 10.1021/jp057178y

Photodecomposition of Peroxides Containing a 1,4-Bis(phenylethynyl)benzene Chromophore Dmitry E. Polyansky, Evgeny O. Danilov, Sergey V. Voskresensky, Michael A. J. Rodgers, and Douglas C. Neckers pp 4969–4978 DOI: 10.1021/jp055078m Supporting Info

Tunneling in the Loss of Hydrogen Chloride from Isopropyl Chloride Cation Joong Chul Choe pp 4979–4984 DOI: 10.1021/jp060673p

Testing the Core/Shell Model of Nanoconfined Water in Reverse Micelles Using Linear and Nonlinear IR Spectroscopy Ivan R. Piletic, David E. Moilanen, D. B. Spry, Nancy E. Levinger, and M. D. Fayer pp 4985–4999 DOI: 10.1021/jp061065c

Vibrational Spectroscopic Studies of the Interaction of Water with Serine Peng Zhang, Ying Zhang, Shenghao Han, Qiwei Yan, Robert C. Ford, and Jichen Li pp 5000–5003 DOI: 10.1021/jp0569741

Experimental and Theoretical Investigation on Binary Semiconductor Clusters of Bi/Si, Bi/Ge, and Bi/Sn Shutao Sun, Hongtao Liu, and Zichao Tang pp 5004–5009 DOI: 10.1021/jp057242b Supporting Info

Solvation of Na+ in Argon Clusters M. Ben El Hadj Rhouma, F. Calvo and F. Spiegelman pp 5010–5016 DOI: 10.1021/jp060153u

Fluorescence and REMPI Spectroscopy of Jet-Cooled Isolated 2-Phenylindene in the S1 State Christian Müller, Michael Klöppel-Riech, Frauke Schröder, Jörg Schroeder, and Jürgen Troe pp 5017–5031 DOI: 10.1021/jp060366j Supporting Info

Threshold Photoelectron−Photoion Coincidence Spectroscopy: Dissociation Dynamics and Thermochemistry of Ge(CH3)4, Ge(CH3)3Cl, and Ge(CH3)3Br Juan Z. Dávalos, Hideya Koizumi, and Tomas Baer pp 5032–5037 DOI: 10.1021/jp060264t

Photoisomerizations of N4-Hydroxycytosines Leszek Lapinski, Maciej J. Nowak, Andrzej L. Sobolewski, and Borys Kierdaszuk pp 5038–5046 DOI: 10.1021/jp057186e

Determination of the Electron Affinity of the Acetyloxyl Radical (CH3COO) by Low-Temperature Anion Photoelectron Spectroscopy and ab Initio Calculations Xue-Bin Wang, Hin-Koon Woo, and Lai-Sheng Wang, Babak Minofar and Pavel Jungwirth pp 5047–5050 DOI: 10.1021/jp060138p

Electronic and Vibrational Spectroscopy and Vibrationally Mediated Photodissociation of V+(OCO) Murat Citir, Gokhan Altinay, and Ricardo B. Metz pp 5051–5057 DOI: 10.1021/jp060375s

Combined Quantum Chemical Density Functional Theory and Spectroscopic Raman and UV−vis−NIR Study of Oligothienoacenes with Five and Seven Rings Reyes Malavé Osuna, Xinnan Zhang, Adam Jay Matzger, Víctor Hernández, and Juan Teodomiro López Navarrete pp 5058–5065 DOI: 10.1021/jp0607263

TG-FTIR, DSC, and Quantum-Chemical Studies on the Thermal Decomposition of Quaternary Ethylammonium Halides Marlena Sawicka, Piotr Storoniak, Jerzy Błażejowski, and Janusz Rak pp 5066–5074 DOI: 10.1021/jp057484b Supporting Info

Nuclear Magnetic Resonance Studies of Convection in the 1,4-Cyclohexanedione−Bromate−Acid Reaction Melanie M. Britton pp 5075–5080 DOI: 10.1021/jp0564851

High-Temperature Reactions of OH Radicals with Benzene and Toluene Takamasa Seta, Masakazu Nakajima, and Akira Miyoshi pp 5081–5090 DOI: 10.1021/jp0575456 Supporting Info

Accurate ab Initio Binding Energies of the Benzene Dimer Young Choon Park and Jae Shin Lee pp 5091–5095 DOI: 10.1021/jp0582888

Theoretical Study of the Relationship between the Nearest-Neighbor Exchange Coupling Interactions and the Number of Peripheral Complexes in the Cyano-Bridged CrMn6(CN)6 and CrMn2(CN)2 Clusters Yi-Quan Zhang and Cheng-Lin Luo pp 5096–5101 DOI: 10.1021/jp056446p

Bridging the Gap between the Topological and Orbital Description of Hydrogen Bonding: The Case of the Formic Acid Dimer and Its Sulfur Derivatives Soledad Gutiérrez-Oliva, Laurent Joubert, Carlo Adamo, Felipe A. Bulat, José H. Zagal, and Alejandro Toro-Labbé pp 5102–5107 DOI: 10.1021/jp057139m

Aromaticity Measures from Fuzzy-Atom Bond Orders (FBO). The Aromatic Fluctuation (FLU) and the para-Delocalization (PDI) Indexes Eduard Matito, Pedro Salvador, Miquel Duran, and Miquel Solà pp 5108–5113 DOI: 10.1021/jp057387i Supporting Info

Study of Molecular Quantum Similarity of Enantiomers of Amino Acids Greet Boon, Christian Van Alsenoy, Frank De Proft, Patrick Bultinck, and Paul Geerlings pp 5114–5120 DOI: 10.1021/jp060226+

Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers Yan Zhao and Donald G. Truhlar pp 5121–5129 DOI: 10.1021/jp060231d Supporting Info

Enthalpy of Formation of the Cyclopentadienyl Radical: Photoacoustic Calorimetry and ab Initio Studies Paulo M. Nunes, Filipe Agapito, Benedito J. Costa Cabral, Rui M. Borges dos Santos, and José A. Martinho Simões pp 5130–5134 DOI: 10.1021/jp060325n

O−H Stretch Modes of Dodecahedral Water Clusters: A Statistical Ab Initio Study David J. Anick pp 5135–5143 DOI: 10.1021/jp055632s

Ab Initio Study of [n.n]Paracyclophane (n = 2, 3) Complexes with Cations: Unprecedented Through-Space Substituent Effects Antonio Frontera, David Quiñonero, Carolina Garau, Antoni Costa, Pablo Ballester, and Pere M. Deyà pp 5144–5148 DOI: 10.1021/jp056976l

Inelastic Neutron Scattering Spectrum of Cyclotrimethylenetrinitramine: A Comparison with Solid-State Electronic Structure Calculations Jennifer A. Ciezak and S. F. Trevino pp 5149–5155 DOI: 10.1021/jp057098u Supporting Info

Conformational Preference in Heteroatomic Analogues of Ethane, H3X−YH3 (X = B, Al; Y = N, P): Implications of Charge Transfer Sairam S. Mallajosyula, Ayan Datta, and Swapan K. Pati pp 5156–5163 DOI: 10.1021/jp0575761 Supporting Info

Mono- and Bichromatic Electron Dynamics: LiH, a Test Case Angela Acocella, Garth A. Jones, and Francesco Zerbetto pp 5164–5172 DOI: 10.1021/jp060195i

First Principles Calculation of the Mechanical Compression of Two Organic Molecular Crystals Frank J. Zerilli, Maija M. Kuklja pp 5173–5179 DOI: 10.1021/jp0605754

Synergism of Porphyrin-Core Saddling and Twisting of meso-Aryl Substituents Angela Rosa, Giampaolo Ricciardi, and Evert Jan Baerends pp 5180–5190 DOI: 10.1021/jp060931i Supporting Info

Quantitative Single-Molecule Conformational Distributions: A Case Study with Poly-(l-proline) Lucas P. Watkins, Hauyee Chang, and Haw Yang pp 5191–5203 DOI: 10.1021/jp055886d Supporting Info

Excited Mixed-Valence States of Symmetrical Donor−Acceptor−Donor π Systems Stephan Amthor, Christoph Lambert, Stefan Dümmler, Ingo Fischer, and Jürgen Schelter pp 5204–5214 DOI: 10.1021/jp056728p

Synthesis and Photophysical Properties of Silicon Phthalocyanines with Axial Siloxy Ligands Bearing Alkylamine Termini H. M. Anula, Jeffrey C. Berlin, Hongqiao Wu, Ying-Syi Li, Xingzhan Peng, Malcolm E. Kenney, and Michael A. J. Rodgers pp 5215–5223 DOI: 10.1021/jp056279t

Kinetic Studies on the Reactions of Hydroxyl Radicals with Cyclic Ethers and Aliphatic Diethers Jennie Moriarty, Howard Sidebottom, John Wenger, Abdelwahid Mellouki, and Georges Le Bras: p 5224 DOI: 10.1021/jp061536v

Issue 16

Tribute to John C. Light Zlatko Baić, Stephen K. Gray pp 5225–5226 DOI: 10.1021/jp068016k

Some Comments from John C. Light p 5227 DOI: 10.1021/jp068017c

Graduate Students and Postdoctoral Associates of John C. Light p 5228 DOI: 10.1021/jp068020w

Curriculum Vitae of John C. Light p 5229 DOI: 10.1021/jp0680185

Publications of John C. Light pp 5230–5234 DOI: 10.1021/jp068019x

Low-Dimensional Manifolds in Reaction−Diffusion Equations. 1. Fundamental Aspects Michael J. Davis pp 5235–5256 DOI: 10.1021/jp055592s

Low-Dimensional Manifolds in Reaction−Diffusion Equations. 2. Numerical Analysis and Method Development Michael J. Davis pp 5257–5272 DOI: 10.1021/jp055593k

Ab Initio Treatment of the Chemical Reaction Precursor Complex Cl(2P)−HF. 1. Three-Dimensional Diabatic Potential Energy Surfaces Anna V. Fishchuk, Paul E. S. Wormer, and Ad van der Avoird pp 5273–5279 DOI: 10.1021/jp0557619

Ab Initio Treatment of the Chemical Reaction Precursor Complex Cl(2P)−HF. 2. Bound States and Infrared Spectrum Anna V. Fishchuk, Gerrit C. Groenenboom, and Ad van der Avoird pp 5280–5288 DOI: 10.1021/jp0557621

Quantum Mechanical Study of the Correlation of Attack and Recoil Angles for the Cl + H2 Reaction Using the Stereodirected and Discrete Variable Representations on Two Potential Energy Surfaces Dimitris Skouteris and Antonio Laganà pp 5289–5294 DOI: 10.1021/jp054330n

A Nested Molecule-Independent Neural Network Approach for High-Quality Potential Fits Sergei Manzhos, Xiaogang Wang, Richard Dawes, and Tucker Carrington Jr. pp 5295–5304 DOI: 10.1021/jp055253z

Quantum Statistical Study of O + O2 Isotopic Exchange Reactions: Cross Sections and Rate Constants Shi Ying Lin and Hua Guo pp 5305–5311 DOI: 10.1021/jp0556299

Quantum Molecular Dynamics Study of the Reaction of O2 with HOCO Hua-Gen Yu and James T. Muckerman pp 5312–5316 DOI: 10.1021/jp055623j

Assignment and Extraction of Dynamics of a Small Molecule with a Complex Vibrational Spectrum: Thiophosgene Christof Jung, Howard S. Taylor, Edwin L. Sibert III pp 5317–5325 DOI: 10.1021/jp055679d

Structural Transitions and Melting in LJ74-78 Lennard-Jones Clusters from Adaptive Exchange Monte Carlo Simulations Vladimir A. Mandelshtam and Pavel A. Frantsuzov, Florent Calvo pp 5326–5332 DOI: 10.1021/jp055839l

A Self-Consistent Field Quantum Hydrodynamic Approach for Molecular Clusters Sean W. Derrickson and Eric R. Bittner pp 5333–5341 DOI: 10.1021/jp055889q

Photochemical Processes Induced by Vibrational Overtone Excitations: Dynamics Simulations for cis-HONO, trans-HONO, HNO3, and HNO3−H2O Y. Miller, G. M. Chaban, B. J. Finlayson-Pitts, and R. B. Gerber pp 5342–5354 DOI: 10.1021/jp0559940

Molecular Dynamics Simulation of Laser Desorption of a Fragment of Protein Kinase A from Two MALDI Matrices Cheng Wang and Chung F. Wong pp 5355–5360 DOI: 10.1021/jp055939r

Time-Dependent Sensitivity Analysis of Biological Networks: Coupled MAPK and PI3K Signal Transduction Pathways Dawei Hu and Jian-Min Yuan pp 5361–5370 DOI: 10.1021/jp0561975

Photodissociation of HBr. 1. Electronic Structure, Photodissociation Dynamics, and Vector Correlation Coefficients Andrey G. Smolin and Oleg S. Vasyutinskii, Gabriel G. Balint-Kurti, Alex Brown pp 5371–5378 DOI: 10.1021/jp0562429

Photodissociation of Cyclobutyl Bromide at 234 nm Studied Using Velocity Map Imaging Yi Liu, Kai-Chung Lau, and Laurie J. Butler pp 5379–5385 DOI: 10.1021/jp056255m

Hyperfine Coupling Constants of the Azafullerenes C19N, C59N, C69N, and C75N Joshua Schrier, K. Birgitta Whaley pp 5386–5390 DOI: 10.1021/jp056462m Supporting Info

Excited States of Weakly Bound Bosonic Clusters: Discrete Variable Representation and Quantum Monte Carlo M. P. Nightingale, Pierre-Nicholas Roy pp 5391–5394 DOI: 10.1021/jp056577q

Calculating Multidimensional Discrete Variable Representations from Cubature Formulas Ilan Degani and David J. Tannor pp 5395–5410 DOI: 10.1021/jp056587r

Water Dimers in the Atmosphere III: Equilibrium Constant from a Flexible Potential Yohann Scribano, Nir Goldman, R. J. Saykally, and Claude Leforestier pp 5411–5419 DOI: 10.1021/jp056759k

Comparison of Perturbative and Variational Treatments of Molecular Vibrations: Application to the Vibrational Spectrum of HFCO up to 8000 cm-1 Christophe Iung and Fabienne Ribeiro, Edwin L. Sibert III pp 5420–5429 DOI: 10.1021/jp056937+

Tunneling Splitting of Energy Levels and Rotational Constants in the Vinyl Radical C2H3 Gennady V. Mil'nikov, Toshimasa Ishida, and Hiroki Nakamura pp 5430–5435 DOI: 10.1021/jp055667s

Coupled-States Statistical Investigation of Vibrational and Rotational Relaxation of OH(2Π) by Collisions with Atomic Hydrogen Sule Atahan and Millard H. Alexander pp 5436–5445 DOI: 10.1021/jp055860m

Zero-Point Energy Constraint in Quasi-classical Trajectory Calculations Zhen Xie and Joel M. Bowman pp 5446–5449 DOI: 10.1021/jp055861e

Photoelectron Spectra of Arn·(IHI)- (n = 0−6, 12, 20), a Theoretical Study José G. López and Anne B. McCoy pp 5450–5457 DOI: 10.1021/jp055962c

Interactions of 2P Atoms with Closed-Shell Diatomic Molecules: Alternative Diabatic Representations for the Electronic Anisotropy Timur A. Grinev, Timur V. Tscherbul, and Alexei A. Buchachenko, Simonetta Cavalli and Vincenzo Aquilanti pp 5458–5463 DOI: 10.1021/jp056143v

Ab Initio Calculation of the Low-Lying Vibrational States of C2H2(Ã) in Full Dimensionality Jaime Rheinecker and Joel M. Bowman pp 5464–5467 DOI: 10.1021/jp0561930

HOCl Ro-Vibrational Bound-State Calculations for Nonzero Total Angular Momentum Hong Zhang and Sean C. Smith, Shinkoh Nanbu, Hiroki Nakamura pp 5468–5474 DOI: 10.1021/jp058286n Supporting Info

Fully Quantum Rovibrational Calculation of the He(H2) Bound and Resonance States Yingsheng Xiao and Bill Poirier pp 5475–5480 DOI: 10.1021/jp056285p

Variational Reduced-Density-Matrix Theory Applied to the Potential Energy Surfaces of Carbon Monoxide in the Presence of Electric Fields Gergely Gidofalvi and David A. Mazziotti pp 5481–5486 DOI: 10.1021/jp056392j

Rovibrational Structures in Floppy Triatomics: Distributed Gaussian Functions Treatment for the Ne2H- System Isabella Baccarelli and Francesco A. Gianturco, Tomás González-Lezana, Gerardo Delgado-Barrio, Salvador Miret-Artés, and Pablo Villarreal pp 5487–5494 DOI: 10.1021/jp0563890

Bessel−Zernike Discrete Variable Representation Basis Charles Cerjan pp 5495–5498 DOI: 10.1021/jp056468b

Ro-Vibrational States of Triplet H2D+ Alexander Alijah and António J. C. Varandas pp 5499–5503 DOI: 10.1021/jp0565709

General Laser Interaction Theory in Atom−Diatom Systems for Both Adiabatic and Nonadiabatic Cases Xuan Li, Daniel A. Brue, and Gregory A. Parker, Sin-Tarng Chang pp 5504–5512 DOI: 10.1021/jp056612t

A Test of the Continuous Configuration Time-Dependent Self-Consistent Field (CC-TDSCF) Method on the H + CH4 Reaction Liling Zhang, Soo-Y. Lee, and Dong H. Zhang pp 5513–5519 DOI: 10.1021/jp0565960

Six-Dimensional Potential Energy Surface and Rovibrational Energies of the HCCN Radical in the Ground Electronic State Mirjana Mladenović and Peter Botschwina, Cristina Puzzarini pp 5520–5529 DOI: 10.1021/jp056743u

Quantum Trajectory Dynamics in Arbitrary Coordinates Vitaly A. Rassolov, Sophya Garashchuk, and George C. Schatz pp 5530–5536 DOI: 10.1021/jp056741+

Vibrational Properties of Disordered Mono- and Bilayers of Physisorbed Sulfur Hexafluoride on Au(111) A. W. Rosenbaum, M. A. Freedman, and S. J. Sibener pp 5537–5541 DOI: 10.1021/jp0567772

Theoretical Study of the Complex-Forming CH + H2 → CH2 + H Reaction Jordi Mayneris, Amaia Saracibar, Evelyn M. Goldfield, Miguel González, Ernesto García, and Stephen K. Gray pp 5542–5548 DOI: 10.1021/jp056936h

Ab Initio Molecular Dynamics with Discrete Variable Representation Basis Sets: Techniques and Application to Liquid Water Hee-Seung Lee, Mark E. Tuckerman pp 5549–5560 DOI: 10.1021/jp0570770

Theory of Diatomic Molecules in an External Electromagnetic Field from First Quantum Mechanical Principles Milan Šindelka and Nimrod Moiseyev pp 5561–5571 DOI: 10.1021/jp057120j

Issue 17

Effect of Electrolytes on the Excited-State Proton Transfer and Geminate Recombination Pavel Leiderman, Rinat Gepshtein, Anna Uritski, Liat Genosar, and Dan Huppert pp 5573–5584 DOI: 10.1021/jp060170j

Anomalous Excited-State Dynamics of Lucifer Yellow CH in Solvents of High Polarity: Evidence for an Intramolecular Proton Transfer Debashis Panda, Padmaja P. Mishra, Saumyakanti Khatua, Apurba L. Koner, Raghavan B. Sunoj, and Anindya Datta pp 5585–5591 DOI: 10.1021/jp056295q Supporting Info

Photofragmentation of the Fluorene Cation: I. New Experimental Procedure Using Sequential Multiphoton Absorption Nguyen-Thi Van-Oanh, Pierre Désesquelles, Stéphane Douin, and Philippe Bréchignac pp 5592–5598 DOI: 10.1021/jp057164s

Photofragmentation of the Fluorene Cation: II. Determination of the H-Loss Energy-Dependent Rate Constant Nguyen-Thi Van-Oanh, Pierre Désesquelles, and Philippe Bréchignac pp 5599–5606 DOI: 10.1021/jp057168x

Spectroscopic Characterization of Peroxynitrous Acid in cis-perp Configurations Eunice X. J. Li, Ian M. Konen, and Marsha I. Lester, Anne B. McCoy pp 5607–5612 DOI: 10.1021/jp056959w

Resonance Raman Spectrum of the Solvated Electron in Methanol: Simulation within a Cluster Model Stefanie Neumann, Wolfgang Eisfeld, Andrzej L. Sobolewski, and Wolfgang Domcke pp 5613–5619 DOI: 10.1021/jp0574549 Supporting Info

High-Resolution Infrared Spectroscopy of HCN−Znn (n = 1−4) Clusters: Structure Determination and Comparisons with Theory Paul L. Stiles and Roger E. Miller pp 5620–5628 DOI: 10.1021/jp060042v

An ab Initio Study of the Absorption Spectra of Indirubin, Isoindigo, and Related Derivatives Eric A. Perpète, Julien Preat, Jean-Marie André, and Denis Jacquemin pp 5629–5635 DOI: 10.1021/jp060069e

Infrared Spectroscopic and Density Functional Theory Studies on the CO Dissociation by Scandium and Yttrium Dimers Ling Jiang and Qiang Xu pp 5636–5641 DOI: 10.1021/jp060269q

Singlet and Triplet Excited-State Interactions and Photochemical Reactivity of Phenyleneethynylene Oligomers P. K. Sudeep, P. V. James, K. George Thomas, and Prashant V. Kamat pp 5642–5649 DOI: 10.1021/jp0603637 Supporting Info

Studies of the Inner Reorganization Energies of the Cation Radicals of 1,4-Bis(dimethylamino)benzene, 9,10-Bis(dimethylamino)anthracene, and 3,6-Bis(dimethylamino)durene by Photoelectron Spectroscopy and Reinterpretation of the Mechanism of the Electrochemical Oxidation of the Parent Diamines Nadine E. Gruhn, Norma A. Macías-Ruvalcaba, and Dennis H. Evans pp 5650–5655 DOI: 10.1021/jp060453b Supporting Info

An EPR Study of the C−O Bond Activation of 1,2-Epoxybutane by Ground-State Al Atoms Helen A. Joly, Luc Beaudet, and Xiaobing Dai pp 5656–5664 DOI: 10.1021/jp056113s

Photophysical Processes Involved within the Anisole−Thioindoxyl Dyad System Sudeshna Bhattacharya, Tarun K. Pradhan, Asish De, Shyamal Roy Chaudhury, Avijit K. De, and Tapan Ganguly pp 5665–5673 DOI: 10.1021/jp056556w

Conformational Stability From Temperature-Dependent Fourier Transform Infrared Spectra Of Noble Gas Solutions, r0 Structural Parameters, and Barriers To Internal Rotation for Ethylamine James R. Durig, Chao Zheng, and Todor K. Gounev, Wouter A. Herrebout and Benjamin J. van der Veken pp 5674–5684 DOI: 10.1021/jp057305q Supporting Info

Bis(trifluoroaceto) Disulfide (CF3C(O)OSSOC(O)CF3): A HeI Photoelectron Spectroscopy and Theoretical Study Xiaoqing Zeng, Maofa Ge, Zheng Sun, and Dianxun Wang pp 5685–5691 DOI: 10.1021/jp061050e Supporting Info

Thermodynamic Models of Aqueous Solutions Containing Inorganic Electrolytes and Dicarboxylic Acids at 298.15 K. 1. The Acids as Nondissociating Components Simon L. Clegg, John H. Seinfeld pp 5692–5717 DOI: 10.1021/jp056149k

Thermodynamic Models of Aqueous Solutions Containing Inorganic Electrolytes and Dicarboxylic Acids at 298.15 K. 2. Systems Including Dissociation Equilibria Simon L. Clegg, John H. Seinfeld pp 5718–5734 DOI: 10.1021/jp056150j

Transannular Distance Dependence of Stabilization Energy of the Intramolecular Dimer Radical Cation of Cyclophanes Mamoru Fujitsuka, Dae Won Cho, Sachiko Tojo, Satoko Yamashiro, Teruo Shinmyozu, and Tetsuro Majima pp 5735–5739 DOI: 10.1021/jp060709d Supporting Info

Guanine Alkylation by Ethylene Oxide: Calculation of Chemical Reactivity Agata Kranjc and Janez Mavri pp 5740–5744 DOI: 10.1021/jp055092z

Do NAD and NAT Form in Liquid Stratospheric Aerosols by Pseudoheterogeneous Nucleation? Daniel A. Knopf pp 5745–5750 DOI: 10.1021/jp055376j

Oxidation of Gas-Phase Protactinium Ions, Pa+ and Pa2+: Formation and Properties of PaO22+(g), Protactinyl Marta Santos, António Pires de Matos, Joaquim Marçalo, John K. Gibson, Richard G. Haire, Rajni Tyagi, and Russell M. Pitzer pp 5751–5759 DOI: 10.1021/jp057297d

Isomeric Effects in the Gas-Phase Reactions of Dichloroethene, C2H2Cl2, with a Series of Cations Victor A. Mikhailov, Michael A. Parkes, Richard P. Tuckett, and Chris A. Mayhew pp 5760–5771 DOI: 10.1021/jp060093s

Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals Juan P. Senosiain, Stephen J. Klippenstein, and James A. Miller pp 5772–5781 DOI: 10.1021/jp054934r Supporting Info

A Combined Experimental and Theoretical Study on the Conformational Behavior of a Calix[6]arene Béatrice Boulet, Laurent Joubert, Gérard Cote, Céline Bouvier-Capely, Catherine Cossonnet, and Carlo Adamo pp 5782–5791 DOI: 10.1021/jp0565305

Atomistic Molecular Modeling of the Effect of Chromophore Concentration on the Electro-optic Coefficient in Nonlinear Optical Polymers M. R. Leahy-Hoppa, P. D. Cunningham, J. A. French, and L. M. Hayden pp 5792–5797 DOI: 10.1021/jp0565397

Enthalpies of Hydration of N-Methylacetamide by One, Two, and Three Waters and the Effect upon the C=O Stretching Frequency. An Ab Initio DFT Study J. J. Dannenberg pp 5798–5802 DOI: 10.1021/jp060452j

Ab Initio MO Analysis of Interaction Paths between Radicals in Ferromagnetic Organic Systems Yuuichi Orimoto, Takahiro Imai, Kazunari Naka, and Yuriko Aoki pp 5803–5808 DOI: 10.1021/jp060461s

Larger Water Clusters with Edges and Corners on Their Way to Ice: Structural Trends Elucidated with an Improved Parallel Evolutionary Algorithm Bernhard Bandow and Bernd Hartke pp 5809–5822 DOI: 10.1021/jp060512l

Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study Tom Grimes, Mohammad A. Omary, H. V. Rasika Dias, and Thomas R. Cundari pp 5823–5830 DOI: 10.1021/jp0605146 Supporting Info

A Gas- and Condensed-Phase Density Functional Study of Donor−Acceptor Complexes of Sulfur Trioxide Brian N. Ida, Peter S. Fudacz, Douglas H. Pulsifer, and Jean M. Standard pp 5831–5838 DOI: 10.1021/jp0545905

Effect of Particle Size on the Oxidizability of Platinum Clusters Ye Xu, William A. Shelton, and William F. Schneider pp 5839–5846 DOI: 10.1021/jp0547111

A Theoretical Study of Properties and Reactions Involving Arsenic and Selenium Compounds Present in Coal Combustion Flue Gases David R. Urban and Jennifer Wilcox pp 5847–5852 DOI: 10.1021/jp055564+

Direct Dynamics Study on Hydrogen Abstraction Reaction of CF3CF2CH2OH with OH Radical Ying Wang, Jing-yao Liu, Ze-sheng Li, Li Wang, Jia-yan Wu, and Chia-chung Sun pp 5853–5859 DOI: 10.1021/jp0566818 Supporting Info

Interpretation of Hydrogen Bonding in the Weak and Strong Regions Using Conceptual DFT Descriptors Alimet Sema Özen, Frank De Proft, Viktorya Aviyente, and Paul Geerlings pp 5860–5868 DOI: 10.1021/jp0568374

EPR Theoretical Study of Local Molecular Structure and Thermal Expansion Coefficient for Octahedral Mn2+ Centers in Zinc Fluosilicate Ai-Jie Mao, Xiao-Yu Kuang, Hui Wang, and Cheng Lu pp 5869–5873 DOI: 10.1021/jp056901h

Quantum-Chemical Predictions of Redox Potentials of Organic Anions in Dimethyl Sulfoxide and Reevaluation of Bond Dissociation Enthalpies Measured by the Electrochemical Methods Yao Fu, Lei Liu, Yi-Min Wang, Jia-Ning Li, Tang-Qing Yu, and Qing-Xiang Guo pp 5874–5886 DOI: 10.1021/jp055682x Supporting Info

Thermochemistry of the Hypobromous and Hypochlorous Acids, HOBr and HOCl Pablo A. Denis pp 5887–5892 DOI: 10.1021/jp056950u

Evaluation of Effective Core Potentials and Basis Sets for the Prediction of the Geometries of Alkyltin Halides Sarah R. Whittleton, Russell J. Boyd, and T. Bruce Grindley pp 5893–5896 DOI: 10.1021/jp056996n Supporting Info

Sparkle/AM1 Structure Modeling of Lanthanum (III) and Lutetium (III) Complexes Ricardo O. Freire, Nivan B. da CostaJr., Gerd B. Rocha, and Alfredo M. Simas pp 5897–5900 DOI: 10.1021/jp057286k Supporting Info

Equilibrium Geometries and Associated Energetic Properties of Mixed Metal−Silicon Clusters from Global Optimization Jianhua Wu and Frank Hagelberg pp 5901–5908 DOI: 10.1021/jp0573588

Theoretical Investigation of the (Hyper)polarizabilities of Pyrrole Homologues C4H4XH (X = N, P, As, Sb, Bi). A Coupled-Cluster and Density Functional Theory Study Andrea Alparone, Heribert Reis and Manthos G. Papadopoulos pp 5909–5918 DOI: 10.1021/jp0574605 Supporting Info

BAC-MP4 Predictions of Thermochemistry for Gas-Phase Antimony Compounds in the Sb−H−C−O−Cl System Andrew J. Skulan, Ida M. B. Nielsen, Carl F. Melius, and Mark D. Allendorf pp 5919–5928 DOI: 10.1021/jp057467m Supporting Info

Computational Studies on Polynitrohexaazaadmantanes as Potential High Energy Density Materials Xiao-Juan Xu, He-Ming Xiao, Xue-Hai Ju, Xue-Dong Gong, and Wei-Hua Zhu pp 5929–5933 DOI: 10.1021/jp0575557

On the Electron Donor and the Electrophilic Substitution Activating Abilities of Substituents in Uracil María J. González Moa and Ricardo A. Mosquera pp 5934–5941 DOI: 10.1021/jp0575660

Quantification of Intramolecular Nonbonding Interactions in Organochalcogens Dipankar Roy and Raghavan B. Sunoj pp 5942–5947 DOI: 10.1021/jp060218t Supporting Info

Stabilities and Properties of Complexes Pairing Hydroperoxyl Radical with Monohalomethanes Mohammad Solimannejad, Steve Scheiner pp 5948–5951 DOI: 10.1021/jp060352d

Assessment of Several Hybrid DFT Functionals for the Evaluation of Bond Length Alternation of Increasingly Long Oligomers Denis Jacquemin, Antoine Femenias, Henry Chermette, Ilaria Ciofini, Carlo Adamo, Jean-Marie André, and Eric A. Perpète pp 5952–5959 DOI: 10.1021/jp060541w Supporting Info

Structure and Stability of Salicylic Acid−Water Complexes and the Effect of Molecular Hydration on the Spectral Properties of Salicylic Acid Ashwani Kumar Tiwari and N. Sathyamurthy pp 5960–5964 DOI: 10.1021/jp060851e

High-Precision Quantum Thermochemistry on Nonquasiharmonic Potentials: Converged Path-Integral Free Energies and a Systematically Convergent Family of Generalized Pitzer−Gwinn Approximations Vanessa Audette Lynch, Steven L. Mielke, and Donald G. Truhlar: p 5965 DOI: 10.1021/jp061275p

Theoretical UV Circular Dichroism of Cyclo(l-Proline-l-Proline) Kristine L. Carlson, Stephen L. Lowe, Mark R. Hoffmann, and Kathryn A. Thomasson: p 5965 DOI: 10.1021/jp061761c Supporting Info

On the Coupling of Vibrational Relaxation with the Dissociation−Recombination Kinetics: From Dynamics to Aerospace Applications M. Capitelli, G. Colonna, and F. Esposito: p 5965 DOI: 10.1021/jp061804p

Issue 18

Electron Transfer Reactivity in Matrix-Assisted Laser Desorption/Ionization (MALDI): Ionization Energy, Electron Affinity and Performance of the DCTB Matrix within the Thermochemical Framework Yury V. Vasil'ev, Olga G. Khvostenko, Alexey V. Streletskii, Olga V. Boltalina, Sotirios G. Kotsiris, and Thomas Drewello pp 5967–5972 DOI: 10.1021/jp060568f

Resonance Raman Scattering of Rhodamine 6G as Calculated Using Time-Dependent Density Functional Theory Lasse Jensen and George C. Schatz pp 5973–5977 DOI: 10.1021/jp0610867

Time-Dependent Wave Packet Studies on the Cl + HCl Hydrogen Exchange Reaction Gé W. M. Vissers and Anne B. McCoy pp 5978–5981 DOI: 10.1021/jp061196d

Empirical Description of Chiral Autocatalysis Károly Micskei, György Póta, Luciano Caglioti, and Gyula Pályi pp 5982–5984 DOI: 10.1021/jp0614502

Competing Isomerizations: A Combined Experimental/Theoretical Study of Phenylpentenone Isomerism Zhongyi Wang, Andrew G. H. Wee, Steven S. Hepperle, Ron G. Treble, and Allan L. L. East pp 5985–5989 DOI: 10.1021/jp0572075 Supporting Info

The Effect of Solvent Polarity on the Balance between Charge Transfer and Non-Charge Transfer Pathways in the Sensitization of Singlet Oxygen by ππ* Triplet States Reinhard Schmidt pp 5990–5997 DOI: 10.1021/jp060017p

Solvent and pH Dependent Fluorescent Properties of a Dimethylaminostyryl Borondipyrromethene Dye in Solution Mukulesh Baruah, Wenwu Qin, Cristina Flors, Johan Hofkens, Renaud A. L. Vallée, David Beljonne, Mark Van der Auweraer, Wim M. De Borggraeve, and Noël Boens pp 5998–6009 DOI: 10.1021/jp054878u

ZEKE-PFI Spectroscopy of Benzocaine Edurne Aguado, Asier Longarte, Estela Alejandro, José A. Fernández, and Fernando Castaño pp 6010–6015 DOI: 10.1021/jp0582944

Photoinduced Amino−Imino Tautomerism: An Infrared Study of 2-Amino-5-methylpyridine in a Low-Temperature Argon Matrix Nobuyuki Akai, Takanori Harada, Kei Shin-ya, Keiichi Ohno, and Misako Aida pp 6016–6022 DOI: 10.1021/jp056290t

A Combined Electron Paramagnetic Resonance and Fourier Transform Infrared Study of the Co(C6H6)1,2 Complexes Isolated in Neat Benzene or in Cryogenic Matrixes Kevin Béchamp, Michelle Levesque, Helen Joly, and Laurent Manceron pp 6023–6031 DOI: 10.1021/jp056190n

Theoretical Study of Mixed Silicon−Lithium Clusters SinLip(+) (n = 1−6, p = 1−2) C. Sporea, F. Rabilloud, X. Cosson, A. R. Allouche, and M. Aubert-Frécon pp 6032–6038 DOI: 10.1021/jp0567927

Coriolis-Coupled Wave Packet Dynamics of H + HLi Reaction R. Padmanaban and S. Mahapatra pp 6039–6046 DOI: 10.1021/jp057280v

Electronic Spectra of Hydrogen-Bonded 2-Fluoropyridine Clusters with Water in a Supersonic Free Jet Yoshinori Nibu, Chie Okabe, Toshiko Ohsaki, and Hiroko Shimada pp 6047–6053 DOI: 10.1021/jp057314z

Structural and Conformational Properties and Intramolecular Hydrogen Bonding of (Methylenecyclopropyl)methanol, As Studied by Microwave Spectroscopy and Quantum Chemical Calculations Harald Møllendal, Daniel Frank, and Armin de Meijere pp 6054–6059 DOI: 10.1021/jp060926e Supporting Info

Atom and Ion Chemistry in Low Pressure Hydrogen DC Plasmas I. Méndez, F. J. Gordillo-Vázquez, V. J. Herrero, and I. Tanarro pp 6060–6066 DOI: 10.1021/jp057182+

New Experimental Data and Mechanistic Studies on the Bromate−Dual Substrate−Dual Catalyst Batch Oscillator István Szalai, Krisztina Kurin-Csörgei, Viktor Horváth, and Miklós Orbán pp 6067–6072 DOI: 10.1021/jp0602575

Mechanistic Study of the CH3O2• + HO2• → CH3O2H + O2 Reaction in the Gas Phase. Computational Evidence for the Formation of a Hydrogen-Bonded Diradical Complex Josep M. Anglada, Santiago Olivella, and Albert Solé pp 6073–6082 DOI: 10.1021/jp060798u Supporting Info

Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package Sergey Gusarov, Tom Ziegler, and Andriy Kovalenko pp 6083–6090 DOI: 10.1021/jp054344t

Theoretical Analysis of the Structural and Electronic Properties of Metalloporphyrin π-Cation Radicals Hajime Hirao, Sason Shaik, and Pawel M. Kozlowski pp 6091–6099 DOI: 10.1021/jp0558066 Supporting Info

Folded and Unfolded Conformations of the ω-3 Polyunsaturated Fatty Acid Family:=CHCH2]B[CH2]MCOOH. First Principles Study Jacqueline M. S. Law, Milan Szori, Robert Izsak, Botond Penke, Imre G. Csizmadia, and Bela Viskolcz pp 6100–6111 DOI: 10.1021/jp058215o Supporting Info

On the Competition between Scavenging and Recombination in Solutions of Macromolecules V. M. Bluett and N. J. B. Green pp 6112–6121 DOI: 10.1021/jp056856d

Structures of Heterogeneous Proton-Bond Dimers with a High Dipole Moment Monomer: Covalent vs Electrostatic Interactions Travis D. Fridgen pp 6122–6128 DOI: 10.1021/jp057335t

H-Atom Abstraction from CH3NHNH2 by NO2: CCSD(T)/6-311++G(3df,2p)//MPWB1K/6-31+G(d,p) and CCSD(T)/6-311+G(2df,p)//CCSD/6-31+G(d,p) Calculations Michael J. McQuaid and Yasuyuki Ishikawa pp 6129–6138 DOI: 10.1021/jp060210j Supporting Info

Theoretical Study of Interaction of Urate with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ Metal Cations Reeshemah N. Allen, M. K. Shukla, Jaroslav V. Burda, and Jerzy Leszczynski pp 6139–6144 DOI: 10.1021/jp0603379

Mechanisms of Glycerol Dehydration Mark R. Nimlos, Stephen J. Blanksby, Xianghong Qian, Michael E. Himmel, and David K. Johnson pp 6145–6156 DOI: 10.1021/jp060597q Supporting Info

The Electronic Spectrum of Chloroformic Acid in Comparison to Formic Acid Margret Gruber-Stadler, Max Mühlhäuser, and Claus J. Nielsen pp 6157–6163 DOI: 10.1021/jp0559938

Raman Spectroscopic Study on Solvation of Diphenylcyclopropenone and Phenol Blue in Room Temperature Ionic Liquids Tomotsumi Fujisawa, Masanori Fukuda, and Masahide Terazima, Yoshifumi Kimura pp 6164–6172 DOI: 10.1021/jp057423d

On the Electronic Properties of Dehydrogenated Polycyclic Aromatic Hydrocarbons Damian L. Kokkin and Timothy W. Schmidt pp 6173–6177 DOI: 10.1021/jp057441v

Density Functional Theory Study of the Properties of N−H···N, Noncooperativities, and Intermolecular Interactions in Linear trans-Diazene Clusters up to Ten Molecules Hua-Jie Song, He-Ming Xiao, and Hai-Shan Dong pp 6178–6183 DOI: 10.1021/jp061053r Supporting Info

Issue 19

Excited-State Structural Dynamics of 5-Fluorouracil Brant E. Billinghurst, Ralph Yeung, and Glen R. Loppnow pp 6185–6191 DOI: 10.1021/jp0609333 Supporting Info

Model-Free Deconvolution of Femtosecond Kinetic Data Ákos Bányász and Ernő Keszei pp 6192–6207 DOI: 10.1021/jp057486w Supporting Info

Photodissociation of Formyl Fluoride in Rare Gas Matrixes Jussi M. E. Ahokas, Kari J. Vaskonen, and Henrik M. Kunttu pp 6208–6215 DOI: 10.1021/jp060249o

Reversible Valence Equilibrium Reactions in Main Group Compounds. A Theoretical Study Meng-Lin Tsai and Ming-Der Su pp 6216–6223 DOI: 10.1021/jp060396m Supporting Info

Conformational Properties of a Phototautomerizable Nucleoside Biomarker for Phenolic Carcinogen Exposure Christopher K. McLaughlin, Dean R. Lantero, and Richard A. Manderville pp 6224–6230 DOI: 10.1021/jp0617571 Supporting Info

Molecular and Electronic Structures, Brönsted Basicities, and Lewis Acidities of Group VIB Transition Metal Oxide Clusters Shenggang Li and David A. Dixon pp 6231–6244 DOI: 10.1021/jp060735b Supporting Info

Formation of the 2,4-Pentadiynyl-1 Radical (H2CCCCCH, X2B1) in the Crossed Beams Reaction of Dicarbon Molecules with Methylacetylene Ying Guo, Xibin Gu, Nadia Balucani, and Ralf I. Kaiser pp 6245–6249 DOI: 10.1021/jp058280y

Picosecond IR−UV Pump−Probe Study on the Vibrational Relaxation of Phenol−Ethylene Hydrogen-Bonded Cluster: Difference of Relaxation Route/Rate between the Donor and the Acceptor Site Excitations Yuji Yamada, Masakazu Kayano, and Naohiko Mikami, Takayuki Ebata pp 6250–6255 DOI: 10.1021/jp0571832

Study on the Photodissociation Spectra of CS2+ via 2Σu+ and 2Σg+ Electronic States Xiujuan Zhuang, Limin Zhang, Jinting Wang, Yuchao Ma, Shuqin Yu, Shilin Liu, and Xinxiao Ma pp 6256–6260 DOI: 10.1021/jp060533f

The B 1Σ+ and X 1Σ+ Electronic States of Hydrogen Fluoride: A Direct Potential Fit Analysis John A. Coxon, Photos G. Hajigeorgiou pp 6261–6270 DOI: 10.1021/jp0606006 Supporting Info

Proton-Triggered Octopolar NLO Chromophores Inge Asselberghs, Gunther Hennrich, and Koen Clays pp 6271–6275 DOI: 10.1021/jp061452m

Preparation and Decomposition of C60H36 Nai-Xing Wang and Jun-Ping Zhang pp 6276–6278 DOI: 10.1021/jp061768u Supporting Info

A Pseudoatom Approach to Molecular Truncation: Application in ab Initio MBPT Methods DeCarlos E. Taylor and Steven W. Bunte, Keith Runge pp 6279–6284 DOI: 10.1021/jp055149h

Binary Clusters AuPt and Au6Pt: Structure and Reactivity within Density Functional Theory Wei Quan Tian, Maofa Ge, Fenglong Gu, Toshiki Yamada, and Yuriko Aoki pp 6285–6293 DOI: 10.1021/jp055506o Supporting Info

Hydrogen Peroxide Clusters: The Role of Open Book Motif in Cage and Helical Structures M. Elango, R. Parthasarathi, and V. Subramanian, C. N. Ramachandran and N. Sathyamurthy pp 6294–6300 DOI: 10.1021/jp055818r

Photophysics of Organic Photostabilizers. Ab Initio Study of the Excited-State Deactivation Mechanisms of 2-(2‘-Hydroxyphenyl)benzotriazole Andrzej L. Sobolewski, Wolfgang Domcke, and Christof Hättig pp 6301–6306 DOI: 10.1021/jp0574798 Supporting Info

Structures of Tetrafluorocyclopropene, Hexafluorocyclobutene, Octafluorocyclopentene and Related Perfluoroalkene Radical Anions Revealed by Electron Spin Resonance Spectroscopic and Computational Studies Masaru Shiotani, Petter Persson and Sten Lunell, Anders Lund, Ffrancon Williams pp 6307–6323 DOI: 10.1021/jp0602427 Supporting Info

Control of Emission by Intermolecular Fluorescence Resonance Energy Transfer and Intermolecular Charge Transfer Mengtao Sun, Tõnu Pullerits, Pär Kjellberg, Wichard J. D. Beenken, and Keli Han pp 6324–6328 DOI: 10.1021/jp060275m

Simulation of Single Molecule Inelastic Electron Tunneling Signals in Paraphenylene−Vinylene Oligomers and Distyrylbenzene[2.2]paracyclophanes Jeremy B. Maddox, Upendra Harbola, Ning Liu, Christophe Silien, Wilson Ho, Guillermo C. Bazan, and Shaul Mukamel pp 6329–6338 DOI: 10.1021/jp061590b

Theoretical Study on the Aromaticity of Transition States in Pericyclic Reactions Shogo Sakai pp 6339–6344 DOI: 10.1021/jp0560011 Supporting Info

Experimental and Theoretical Study of the Regiospecific Coordination of RuII and OsII Fragments on the Lacunary Polyoxometalate [α-PW11O39]7- Danielle Laurencin, Richard Villanneau, Hélène Gérard, and Anna Proust pp 6345–6355 DOI: 10.1021/jp056826a Supporting Info

Charge Hopping in Organic Semiconductors: Influence of Molecular Parameters on Macroscopic Mobilities in Model One-Dimensional Stacks Y. Olivier, V. Lemaur, J. L. Brédas, and J. Cornil pp 6356–6364 DOI: 10.1021/jp0571933

An Experimentalist's Reply to “What Is an Atom in a Molecule?” Chérif F. Matta and Richard F. W. Bader pp 6365–6371 DOI: 10.1021/jp060761+

Icariin: A Special Antioxidant To Protect Linoleic Acid against Free-Radical-Induced Peroxidation in Micelles Zai-Qun Liu pp 6372–6378 DOI: 10.1021/jp053998z

Configuration-Specific Kinetic Theory Applied to the Elastic Collisions of Hard Spherical Molecules Floyd L. Wiseman pp 6379–6386 DOI: 10.1021/jp054813r

Issue 20

Infrared and Electronic Spectroscopy of a Model System for the Nucleophilic Substitution Intermediate in the Gas Phase: The C−N Valence Bond Formation in the Benzene−Ammonia Cluster Cation Kenta Mizuse, Asuka Fujii, and Naohiko Mikami pp 6387–6390 DOI: 10.1021/jp061028l Supporting Info

General Method for the Dimension Reduction of Adaptive Control Experiments Matthew A. Montgomery, Robert R. Meglen, and Niels H. Damrauer pp 6391–6394 DOI: 10.1021/jp061160l Supporting Info

Control of Branching Ratios in the Dissociative Ionization of Deuterium Chloride Hans Georg Breunig, Alexandra Lauer, and Karl-Michael Weitzel pp 6395–6398 DOI: 10.1021/jp061890t

Remarkable Features in the Interactions of Quadrupolar Molecules Heather M. Jaeger, David W. H. Swenson, and Clifford E. Dykstra pp 6399–6407 DOI: 10.1021/jp0575355

Further Evidence of an Inverted Region in Proton Transfer within the Benzophenone/Substituted Aniline Contact Radical Ion Pairs; Importance of Vibrational Reorganization Energy Libby R. Heeb and Kevin S. Peters pp 6408–6414 DOI: 10.1021/jp056188w Supporting Info

Photochemical Ring-Opening and Intramolecular Hydrogen Shift Reactions in Sulfur Analogues of α-Pyrone S. Breda, I. Reva, L. Lapinski, M. L. S. Cristiano, L. Frija, and R. Fausto pp 6415–6425 DOI: 10.1021/jp061139k Supporting Info

CASSCF/CAS-PT2 Study of Hole Transfer in Stacked DNA Nucleobases Lluís Blancafort and Alexander A. Voityuk pp 6426–6432 DOI: 10.1021/jp061184s Supporting Info

Investigation of the Two-Photon Absorption Cross-Section in Perylene Tetracarboxylic Derivatives: Nonlinear Spectra and Molecular Structure Daniel S. Corrêa, Samuel L. Oliveira, Lino Misoguti, Sérgio C. Zilio, Ricardo F. Aroca, Carlos J. L. Constantino, and Cleber R. Mendonça pp 6433–6438 DOI: 10.1021/jp057065e

Experimental and Theoretical Investigation of Vibrational Overtones of Glycolic Acid and Its Hydrogen Bonding Interactions with Water Daniel K. Havey, Karl J. Feierabend, Kaito Takahashi, Rex T. Skodje, and Veronica Vaida pp 6439–6446 DOI: 10.1021/jp060602q

Reactivity of the CHBr2+ Dication toward Molecular Hydrogen Jana Roithová, Ján Žabka, Zdenek Herman, Roland Thissen, Detlef Schröder, and Helmut Schwarz pp 6447–6453 DOI: 10.1021/jp0610719

Single Site Electronic Spectroscopy of Magnesium Isobacteriochlorin in n-Octane Matrixes at 7 K Amarnauth Singh, Wen-Ying Huang, Peter Scheiner, and Lawrence W. Johnson pp 6454–6458 DOI: 10.1021/jp0582639

One- and Two-Photon Absorption and Emission Properties of a Zn(II) Chemosensor Renato Bozio, Elio Cecchetto, Graziano Fabbrini, Camilla Ferrante, Michele Maggini, Enzo Menna, Danilo Pedron, Raffaele Riccò, Raffaella Signorini, and Michele Zerbetto pp 6459–6464 DOI: 10.1021/jp057582x

Effect of Aggregation on the Excited-State Electronic Structure of Perylene Studied by Transient Absorption Spectroscopy Akihiro Furube, Miki Murai, Yoshiaki Tamaki, Sadayuki Watanabe, and Ryuzi Katoh pp 6465–6471 DOI: 10.1021/jp060649b

A Combined Matrix Isolation and ab Initio Study of Bromine Oxides Oscar Gálvez, Anja Zoermer, Aharon Loewenschuss, and Hinrich Grothe pp 6472–6481 DOI: 10.1021/jp060586x

Electron Affinities of Polycyclic Aromatic Hydrocarbons by Means of B3LYP/6-31+G* Calculations Alberto Modelli, Laura Mussoni, and Daniele Fabbri pp 6482–6486 DOI: 10.1021/jp0605911

Classical Polarization in Hybrid QM/MM Methods Christopher J. R. Illingworth, Stuart R. Gooding, Peter J. Winn, Garth A. Jones, György G. Ferenczy, and Christopher A. Reynolds pp 6487–6497 DOI: 10.1021/jp046944i Supporting Info

Computation of Relative Bond Dissociation Enthalpies (ΔBDE) of Phenolic Antioxidants from Quantum Topological Molecular Similarity (QTMS) Nakul Singh, Robert J. Loader, Patrick J. O'Malley, and Paul L. A. Popelier pp 6498–6503 DOI: 10.1021/jp0553885

Study of Rhamnose Radicals in the Solid State Adopting a Density Functional Theory Cluster Approach Ewald Pauwels, Veronique Van Speybroeck, and Michel Waroquier pp 6504–6513 DOI: 10.1021/jp060209k Supporting Info

Cooperativity in Hydrogen-Bonded Interactions: Ab Initio and “Atoms in Molecules” Analyses Marcin Ziółkowski, Sławomir J. Grabowski, and Jerzy Leszczynski pp 6514–6521 DOI: 10.1021/jp060537k

Theoretical and Experimental Investigation of the Energetics of Cis−Trans Proline Isomerization in Peptide Models Olivia E. Schroeder, Emily Carper, Joshua J. Wind, Jennifer L. Poutsma, Felicia A. Etzkorn, and John C. Poutsma pp 6522–6530 DOI: 10.1021/jp060642u Supporting Info

Conformational Behavior of Dimethyl 5-Methyl-1H,3H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate 2,2-Dioxide Isolated in Low-Temperature Matrixes A. Kaczor, T. M. V. D. Pinho e Melo, M. I. L. Soares, and R. Fausto pp 6531–6539 DOI: 10.1021/jp0607667 Supporting Info

pKa Prediction Using Group Philicity R. Parthasarathi, J. Padmanabhan, M. Elango, K. Chitra, V. Subramanian, and P. K. Chattaraj pp 6540–6544 DOI: 10.1021/jp055849m

Estimation of the Barrier to Rotation of Benzene in the (η6-C6H6)2Cr Crystal via Topological Analysis of the Electron Density Distribution Function Konstantin A. Lyssenko, Alexander A. Korlyukov, Denis G. Golovanov, Sergey Yu. Ketkov, and Mikhail Yu. Antipin pp 6545–6551 DOI: 10.1021/jp057516v Supporting Info

EPR and ENDOR Study of Radiation-Induced Radical Formation in Purines: Sodium Inosine Crystals X-irradiated at 10 K Sibel Tokdemir and William H. Nelson pp 6552–6562 DOI: 10.1021/jp0602169 Supporting Info

Theoretical Study of Alkali Cation−Benzene Complexes: Potential Energy Surfaces and Binding Energies with Improved Results for Rubidium and Cesium Cecilia Coletti and Nazzareno Re pp 6563–6570 DOI: 10.1021/jp060771a

Space-Time Contours to Treat the Interaction between an Intense Electric Field and a Molecular System Michael Baer pp 6571–6578 DOI: 10.1021/jp0617266

Issue 21

%Tribute to David M. Golden pp 6579–6580 DOI: 10.1021/jp0680241

Twists and Turns in a (Mostly) Non-Academic Scientific Life pp 6581–6583 DOI: 10.1021/jp068025t

Collaborators of David M. Golden p 6584 DOI: 10.1021/jp068027d

Publications of David M. Golden pp 6585–6591 DOI: 10.1021/jp068026l

Active Thermochemical Tables: Accurate Enthalpy of Formation of Hydroperoxyl Radical, HO2 Branko Ruscic, Reinhardt E. Pinzon, Melita L. Morton, Nanda K. Srinivasan, Meng-Chih Su, James W. Sutherland, and Joe V. Michael pp 6592–6601 DOI: 10.1021/jp056311j

Reflected Shock Tube Studies of High-Temperature Rate Constants for OH + NO2 → HO2 + NO and OH + HO2 → H2O + O2 Nanda K. Srinivasan, Meng-Chih Su, James W. Sutherland, Joe V. Michael, and Branko Ruscic pp 6602–6607 DOI: 10.1021/jp057461x

Mutual Sensitization of the Oxidation of Nitric Oxide and a Natural Gas Blend in a JSR at Elevated Pressure: Experimental and Detailed Kinetic Modeling Study Philippe Dagaut and Guillaume Dayma pp 6608–6616 DOI: 10.1021/jp054535w

Pressure Dependence of Pentyl Nitrate Formation from the OH Radical-Initiated Reaction of n-Pentane in the Presence of NO Sara M. Aschmann, William D. Long, and Roger Atkinson pp 6617–6622 DOI: 10.1021/jp054643i

Temperature and Pressure Dependent Rate Coefficients for the Reaction of Hg with Br and the Reaction of Br with Br: A Pulsed Laser Photolysis-Pulsed Laser Induced Fluorescence Study Deanna L. Donohoue, Dieter Bauer, Brandi Cossairt, and Anthony J. Hynes pp 6623–6632 DOI: 10.1021/jp054688j

Cometary Impact and Amino Acid Survival − Chemical Kinetics and Thermochemistry David S. Ross pp 6633–6637 DOI: 10.1021/jp054848r

Vibrational Energy Transfer and Relaxation in O2 and H2O David L. Huestis pp 6638–6642 DOI: 10.1021/jp054889n

Decomposition and Hydrocarbon Growth Processes for Esters in Non-Premixed Flames William R. Schwartz, Charles S. McEnally, and Lisa D. Pfefferle pp 6643–6648 DOI: 10.1021/jp0549576

High-Temperature Thermal Decomposition of Benzyl Radicals Matthew A. Oehlschlaeger, David F. Davidson, and Ronald K. Hanson pp 6649–6653 DOI: 10.1021/jp055396l

Thermal Dissociation of SO3 at 1000−1400 K Ayten Yilmaz, Lusi Hindiyarti, Anker D. Jensen, and Peter Glarborg, Paul Marshall pp 6654–6659 DOI: 10.1021/jp0557215

Interaction of Ethyl Alcohol Vapor with Sulfuric Acid Solutions Raimo S. Timonen and Ming-Taun Leu pp 6660–6666 DOI: 10.1021/jp055810h

Rate and Equilibrium Constant of the Reaction of 1-Methylvinoxy Radicals with O2: CH3COCH2 + O2 ↔ CH3COCH2O2 Melynda Hassouna, Eric Delbos, Pascal Devolder, Bela Viskolcz, and Christa Fittschen pp 6667–6672 DOI: 10.1021/jp0558270 Supporting Info

Temperature Dependence of O + OH at 136−377 K Using Ozone Photolysis Robert Robertson and Gregory P. Smith pp 6673–6679 DOI: 10.1021/jp055863z Supporting Info

Time-Resolved Gas-Phase Kinetic and Quantum Chemical Studies of Reactions of Silylene with Chlorine-Containing Species. 2. CH3Cl Rosa Becerra, J. Pat Cannady, Robin Walsh pp 6680–6686 DOI: 10.1021/jp055885l

Uptake of Small Oxygenated Organic Molecules onto Ammonium Nitrate under Upper Tropospheric Conditions John E. Shilling, Brandon M. Connelly, and Margaret A. Tolbert pp 6687–6695 DOI: 10.1021/jp055940q

Quantum Chemical and Theoretical Kinetics Study of the O(3P) + C2H2 Reaction: A Multistate Process Thanh Lam Nguyen, Luc Vereecken, and Jozef Peeters pp 6696–6706 DOI: 10.1021/jp055961k Supporting Info

O(1D2-3P2,1,0) 630.0, 636.4, and 639.2 nm Forbidden Emission Line Intensity Ratios Measured in the Terrestrial Nightglow B. D. Sharpee and T. G. Slanger pp 6707–6710 DOI: 10.1021/jp056163x

Uptake and Dissolution of Gaseous Ethanol in Sulfuric Acid Rebecca R. Michelsen, Sarah J. R. Staton, and Laura T. Iraci pp 6711–6717 DOI: 10.1021/jp056234s Supporting Info

Theoretical Study on the Kinetics and Mechanism for the Reaction of FCO with NO Kun Xu, Zhen-Feng Xu, and M. C. Lin pp 6718–6723 DOI: 10.1021/jp056241g

Rate Coefficients for the Reactions of OH with CF3CH2CH3 (HFC-263fb), CF3CHFCH2F (HFC-245eb), and CHF2CHFCHF2 (HFC-245ea) between 238 and 375 K B. Rajakumar, R. W. Portmann, James B. Burkholder, and A. R. Ravishankara pp 6724–6731 DOI: 10.1021/jp056248y Supporting Info

A Simple Method Relating Specific Rate Constants k(E,J) and Thermally Averaged Rate Constants k∞(T) of Unimolecular Bond Fission and the Reverse Barrierless Association Reactions J. Troe and V. G. Ushakov pp 6732–6741 DOI: 10.1021/jp056269s

Study of Acetone Photodissociation over the Wavelength Range 248−330 nm: Evidence of a Mechanism Involving Both the Singlet and Triplet Excited States Mark A. Blitz, Dwayne E. Heard, and Michael J. Pilling pp 6742–6756 DOI: 10.1021/jp056276g

Hydrogen Transfer in the Formation and Destruction of Retrograde Products in Coal Conversion Donald F. McMillen and Ripudaman Malhotra pp 6757–6770 DOI: 10.1021/jp056287+

Kinetic Mechanism of ClONO2 Uptake on Polycrystalline Film of NaCl V. V. Zelenov, E. V. Aparina, S. A. Kashtanov, D. V. Shestakov, and Yu. M. Gershenzon pp 6771–6780 DOI: 10.1021/jp056272b

Reaction of OH + NO2: High Pressure Experiments and Falloff Analysis Horst Hippler, Nikolina Krasteva, Steffen Nasterlack, and Frank Striebel pp 6781–6788 DOI: 10.1021/jp0562734 Supporting Info

Uptake of CO2, SO2, HNO3 and HCl on Calcite (CaCO3) at 300 K: Mechanism and the Role of Adsorbed Water Ch. Santschi and M. J. Rossi pp 6789–6802 DOI: 10.1021/jp056312b Supporting Info

Model Discrimination Using Data Collaboration Ryan Feeley, Michael Frenklach, Matt Onsum, Trent Russi, Adam Arkin, and Andrew Packard pp 6803–6813 DOI: 10.1021/jp056309s

Heterogeneous Uptake of 8−2 Fluorotelomer Alcohol on Liquid Water and 1-Octanol Droplets Yongquan Li and Kenneth L. Demerjian, Leah R. Williams, Douglas R. Worsnop, and Charles E. Kolb, Paul Davidovits pp 6814–6820 DOI: 10.1021/jp0563134 Supporting Info

Absolute and Relative-Rate Kinetics Experiments and Direct Dynamics Computations for the Reaction of Br Atoms with CH2ClBr K. Imrik, Gg. Kovács, I. Fejes, I. Szilágyi, D. Sarzyński, S. Dóbé, T. Bérces, and F. Márta, J. Espinosa-García pp 6821–6832 DOI: 10.1021/jp0563078

Mechanism of the OH-Initiated Oxidation of Hydroxyacetone over the Temperature Range 236−298 K Nadezhda I. Butkovskaya, Nicolas Pouvesle, Alexander Kukui, Yujing Mu, and Georges Le Bras pp 6833–6843 DOI: 10.1021/jp056345r

Thermochemistry Is Not a Lower Bound to the Activation Energy of Endothermic Reactions: A Kinetic Study of the Gas-Phase Reaction of Atomic Chlorine with Ammonia Yide Gao, I. M. Alecu, P-C. Hsieh, Brad P. Morgan, Paul Marshall, and Lev N. Krasnoperov pp 6844–6850 DOI: 10.1021/jp056406l

Intramolecular Vibrational Energy Redistribution Involving the Torsion in CF3CH3: A Molecular Dynamics Study Philip J. Stimac and John R. Barker pp 6851–6859 DOI: 10.1021/jp0568024

Effects of Externally-Through-Internally-Mixed Soot Inclusions within Clouds and Precipitation on Global Climate Mark Z. Jacobson pp 6860–6873 DOI: 10.1021/jp056391r

Kinetics, Mechanism, and Thermochemistry of the Gas Phase Reaction of Atomic Chlorine with Dimethyl Sulfoxide J. M. Nicovich, S. Parthasarathy, F. D. Pope, A. T. Pegus, M. L. McKee, and P. H. Wine pp 6874–6885 DOI: 10.1021/jp0567467

New Experimental and Theoretical Approach to the Heterogeneous Hydrolysis of NO2: Key Role of Molecular Nitric Acid and Its Complexes K. A. Ramazan, L. M. Wingen, Y. Miller, G. M. Chaban, R. B. Gerber, S. S. Xantheas, and B. J. Finlayson-Pitts pp 6886–6897 DOI: 10.1021/jp056426n

Constraining the Mechanism and Kinetics of OH + NO2 and HO2 + NO Using the Multiple-Well Master Equation Jieyuan Zhang and Neil M. Donahue pp 6898–6911 DOI: 10.1021/jp0556512 Supporting Info

Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines Charles K. Westbrook, William J. Pitz, and Henry J. Curran pp 6912–6922 DOI: 10.1021/jp056362g Supporting Info

Kinetics of the Multichannel Reaction of Methanethiyl Radical (CH3S•) with 3O2 Li Zhu and Joseph W. Bozzelli pp 6923–6937 DOI: 10.1021/jp056209m Supporting Info

An Overlooked Series of Gas Phase Diatomic Metal Oxide Ions that Are Long-lived Keith Schofield pp 6938–6947 DOI: 10.1021/jp0564187

Experimental and ab Initio Study of the HO2·CH3OH Complex: Thermodynamics and Kinetics of Formation Lance E. Christensen and Mitchio Okumura, Jaron C. Hansen and Stanley P. Sander, Joseph S. Francisco pp 6948–6959 DOI: 10.1021/jp056579a

Reaction of Ethylene with Hydroxyl Radicals: A Theoretical Study Juan P. Senosiain, Stephen J. Klippenstein, and James A. Miller pp 6960–6970 DOI: 10.1021/jp0566820 Supporting Info

Accurate and Efficient Method for Predicting Thermochemistry of Furans and ortho-Arynes: Expansion of the Bond-Centered Group Additivity Method Joanna Yu, Raman Sumathi, and William H. Green, Jr. pp 6971–6977 DOI: 10.1021/jp056357c Supporting Info

Rate Constant for the Reaction of OH with H2 between 200 and 480 K Vladimir L. Orkin, Sergey N. Kozlov, Gregory A. Poskrebyshev, and Michael J. Kurylo pp 6978–6985 DOI: 10.1021/jp057035b

Reactive Uptake of N2O5 by Aerosol Particles Containing Mixtures of Humic Acid and Ammonium Sulfate Claire L. Badger, Paul T. Griffiths, Ingrid George, Jonathan P. D. Abbatt, and R. Anthony Cox pp 6986–6994 DOI: 10.1021/jp0562678

Determination of the Rate Coefficients for the Reactions IO + NO2 + M (Air) → IONO2 + M and O(3P) + NO2 → O2 + NO Using Laser-Induced Fluorescence Spectroscopy Terry J. Dillon, Mark A. Blitz, and Dwayne E. Heard pp 6995–7002 DOI: 10.1021/jp057048p

Computational Singular Perturbation Analysis of Two-Stage Ignition of Large Hydrocarbons Andrei Kazakov, Marcos Chaos, Zhenwei Zhao, and Frederick L. Dryer pp 7003–7009 DOI: 10.1021/jp057224u

Issue 22

Dynamical Calculations of Charge-Transfer-to-Solvent Excited States of Small I-(CH3CN)n Clusters Toshiyuki Takayanagi pp 7011–7018 DOI: 10.1021/jp061395x

Solvent Effect on Intramolecular Electron Transfer Rates of Mixed-Valence Biferrocene Monocation Derivatives Y. Masuda and C. Shimizu pp 7019–7027 DOI: 10.1021/jp060087w Supporting Info

Ultrafast Solvation Dynamics of Coumarin 153 in Imidazolium-Based Ionic Liquids Bernhard Lang, Gonzalo Angulo, and Eric Vauthey pp 7028–7034 DOI: 10.1021/jp057482r Supporting Info

Irreducible Representation and Projection Operator Application to Understanding Nonlinear Optical Phenomena: Hyper-Raman, Sum Frequency Generation, and Four-Wave Mixing Spectroscopy Sang-Ho Lee, Jie Wang, Samuel Krimm, and Zhan Chen pp 7035–7044 DOI: 10.1021/jp057200n

Photochemistry of Bromofluorobenzenes O. Anders Borg, Ya-Jun Liu, Petter Persson, Sten Lunell, Daniel Karlsson, Malin Kadi, and Jan Davidsson pp 7045–7056 DOI: 10.1021/jp0600864 Supporting Info

Ensemble and Single-Molecule Fluorescence Spectroscopy of a Calcium-Ion Indicator Dye Sangram Bagh and Matthew F. Paige pp 7057–7066 DOI: 10.1021/jp060719e

Solvent Effects on the Optical Rotation of (S)-(−)-α-Methylbenzylamine Andrew T. Fischer, Robert N. Compton, and Richard M. Pagni pp 7067–7071 DOI: 10.1021/jp0608527 Supporting Info

OH-Stretch Vibrational Spectroscopy of Hydroxymethyl Hydroperoxide Juliane L. Fry, Jamie Matthews, Joseph R. Lane, Coleen M. Roehl, Amitabha Sinha, Henrik G. Kjaergaard, and Paul O. Wennberg pp 7072–7079 DOI: 10.1021/jp0612127 Supporting Info

Rotational Spectrum and Inversion Motions in the Neon−Dimethyl Sulfide Complex Sean A. Peebles and Rebecca A. Peebles, Yoshio Tatamitani and Yoshiyuki Kawashima pp 7080–7085 DOI: 10.1021/jp061219o

Femtosecond Studies of Charge-Transfer Mediated Proton Transfer in 2-Butylamino-6-methyl-4-nitropyridine N-Oxide Benedek Poór, Natalia Michniewicz, Mihály Kállay, Wybren Jan Buma, Miklós Kubinyi, Anna Szemik-Hojniak, Irena Deperasiñska, Aniela Puszko, and Hong Zhang pp 7086–7091 DOI: 10.1021/jp061409z

Reactions of Laser-Ablated Zinc and Cadmium Atoms with CO: Infrared Spectra of the Zn(CO)x (x = 1−3), CdCO-, and Cd(CO)2 Molecules in Solid Neon Ling Jiang, Yun-Lei Teng, and Qiang Xu pp 7092–7096 DOI: 10.1021/jp0614852

Collision-Energy-Resolved Penning Ionization Electron Spectroscopy of Thiazole and Benzothiazole: Study of Ionic States and Anisotropic Interactions between a Metastable He*(23S) Atom and Hetero Cyclic Compounds Masakazu Yamazaki, Naoki Kishimoto, and Koichi Ohno pp 7097–7104 DOI: 10.1021/jp061573m

Ammonium Bisulfate/Water: A Pseudobinary System Keith D. Beyer and Jameson Bothe pp 7105–7112 DOI: 10.1021/jp057552u

Trajectory Dynamics Study of Collision-Induced Dissociation of the Ar + CH4 Reaction at Hyperthermal Conditions: Vibrational Excitation and Isotope Substitution J. M. C. Marques, E. Martínez-Núñez, and S. A. Vázquez pp 7113–7121 DOI: 10.1021/jp0611929

The Liquid Water−Benzene System Maximo Baron and Valdemar J. Kowalewski pp 7122–7129 DOI: 10.1021/jp0555908

Reactions of F+(3P) and F+(1D) with Silicon Oxide. Possibility of Spin-Forbidden Processes Cristina Trujillo, Al Mokhtar Lamsabhi, Otilia Mó, and Manuel Yáñez pp 7130–7137 DOI: 10.1021/jp057281n Supporting Info

Balanced Carrier Transports of Electrons and Holes in Silole-Based Compounds - A Theoretical Study Shiwei Yin, Yuanping Yi, Qingxu Li, Gui Yu, Yunqi Liu, and Zhigang Shuai pp 7138–7143 DOI: 10.1021/jp057291o

Modeling the Decomposition Mechanism of Artemisinin Pamela Moles, Mónica Oliva, and Vicent S. Safont pp 7144–7158 DOI: 10.1021/jp0574089 Supporting Info

Absorption Spectra of Caffeic Acid, Caffeate and Their 1:1 Complex with Al(III): Density Functional Theory and Time-Dependent Density Functional Theory Investigations Jean-Paul Cornard and Christine Lapouge pp 7159–7166 DOI: 10.1021/jp060147y Supporting Info

Density Functional Study of the Interaction of Carbon Monoxide with Small Neutral and Charged Silver Clusters Jia Zhou, Zhen-Hua Li, Wen-Ning Wang, and Kang-Nian Fan pp 7167–7172 DOI: 10.1021/jp060996l Supporting Info

Geometry, Chemical Bonding, and Electronic Spectra of Sin and Sin−Glycine (n = 3−5) Complexes Sungwoo Park and Sungyul Lee, Daniel Neuhauser pp 7173–7177 DOI: 10.1021/jp061144o

Ab Initio and Density Functional Theory Reinvestigation of Gas-Phase Sulfuric Acid Monohydrate and Ammonium Hydrogen Sulfate Theo Kurtén, Markku R. Sundberg, Hanna Vehkamäki, Madis Noppel, Johanna Blomqvist, and Markku Kulmala pp 7178–7188 DOI: 10.1021/jp0613081

Ab Initio Diradical/Zwitterionic Polarizabilities and Hyperpolarizabilities in Twisted Double Bonds Christine M. Isborn, Ernest R. Davidson, and Bruce H. Robinson pp 7189–7196 DOI: 10.1021/jp056580+

Ab Initio/GIAO−CCSD(T) Study of Bicyclic and Related Strained Olefins. Structures and 13C NMR Chemical Shifts Golam Rasul, George A. Olah, and G. K. Surya Prakash pp 7197–7201 DOI: 10.1021/jp058273+

Molecular Mechanics (MM4) Study of Fluorinated Hydrocarbons Kuo-Hsiang Chen, Jenn-Huei Lii, Gerald A. Walker, Yaoming Xie, Henry F. Schaefer, III, and Norman L. Allinger pp 7202–7227 DOI: 10.1021/jp060430x Supporting Info

Isomer Stability of N6C6H6 Cages Douglas L. Strout pp 7228–7231 DOI: 10.1021/jp0604746 Supporting Info

Varying Electronegativity of OH/O- Groups Depending on the Nature and Strength of H-Bonding in Phenol/Phenolate Involved in H-Bond Complexation Tadeusz M. Krygowski, Halina Szatyłowicz pp 7232–7236 DOI: 10.1021/jp0605496 Supporting Info

Butatrienes as Extended Alkenes: Barriers to Internal Rotation and Substitution Effects on the Stabilities of the Ground States and Transition States P. D. Jarowski, F. Diederich, and K. N. Houk pp 7237–7246 DOI: 10.1021/jp0607770 Supporting Info

Effect of Dimerization and Racemization Processes on the Electron Density and the Optical Rotatory Power of Hydrogen Peroxide Derivatives Krzysztof Zborowski, Ibon Alkorta, and Jose Elguero pp 7247–7252 DOI: 10.1021/jp060791c Supporting Info

Reaction Mechanism and Tautomeric Equilibrium of 2-Mercaptopyrimidine in the Gas Phase and in Aqueous Solution: A Combined Monte Carlo and Quantum Mechanics Study Maria Carolina P. Lima, Kaline Coutinho, Sylvio Canuto, and Willian R. Rocha pp 7253–7261 DOI: 10.1021/jp060821b

Reaction of Ketenyl Radical with Acetylene: A Promising Route for Cyclopropenyl Radical Hong-bin Xie, Yi-hong Ding, and Chia-chung Sun pp 7262–7267 DOI: 10.1021/jp061013n

Characterizing the Potential Energy Surface of the Water Dimer with DFT: Failures of Some Popular Functionals for Hydrogen Bonding Julie A. Anderson and Gregory S. Tschumper pp 7268–7271 DOI: 10.1021/jp0613889 Supporting Info

Mechanistic Aspects of Alloxan Diabetogenic Activity: A Key Role of Keto−Enol Inversion of Dialuric Acid on Ionization Małgorzata Czerwiñska, Adam Sikora, Piotr Szajerski, Jan Adamus, Andrzej Marcinek, and Jerzy Gbicki, Paweł Bednarek pp 7272–7278 DOI: 10.1021/jp0614594

Geometric Isotope Effect of Various Intermolecular and Intramolecular C−H···O Hydrogen Bonds, Using the Multicomponent Molecular Orbital Method Taro Udagawa, Takayoshi Ishimoto, Hiroaki Tokiwa, Masanori Tachikawa, and Umpei Nagashima pp 7279–7285 DOI: 10.1021/jp0615656

Mechanism of a Four-Phase Liquid Membrane Oscillator Containing Hexadecyltrimethylammonium Bromide Maria Szpakowska, Izabela Czaplicka, and Ottó B. Nagy pp 7286–7292 DOI: 10.1021/jp057349z

Time-Resolved FT EPR and Optical Spectroscopy Study on Photooxidation of Aliphatic α-Amino Acids in Aqueous Solutions; Electron Transfer from Amino vs Carboxylate Functional Group Peter Tarábek, Marija Bonifaić, and Dieter Beckert pp 7293–7302 DOI: 10.1021/jp060764m Supporting Info

Experimental Vapor Pressures of 1-Alkyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imides and a Correlation Scheme for Estimation of Vaporization Enthalpies of Ionic Liquids Dzmitry H. Zaitsau, Gennady J. Kabo, Aliaksei A. Strechan, and Yauheni U. Paulechka, Anna Tschersich, Sergey P. Verevkin, and Andreas Heintz pp 7303–7306 DOI: 10.1021/jp060896f

Issue 23

Photoinduced Electron Transfer to Triplet Flavins. Correlation between the Volume Change-Normalized Entropic Term and the Marcus Reorganization Energy Luis Crovetto and Silvia E. Braslavsky pp 7307–7315 DOI: 10.1021/jp0570115

Studies on Photoinduced H-Atom and Electron Transfer Reactions of o-Naphthoquinones by Laser Flash Photolysis Yang Pan, Yao Fu, Shaoxiong Liu, Haizhu Yu, Yuhe Gao, Qingxiang Guo, and Shuqin Yu pp 7316–7322 DOI: 10.1021/jp055308x

Spin Dynamics of Photogenerated Triradicals in Fixed Distance Electron Donor−Chromophore−Acceptor−TEMPO Molecules Qixi Mi, Erin T. Chernick, David W. McCamant, Emily A. Weiss, Mark A. Ratner, and Michael R. Wasielewski pp 7323–7333 DOI: 10.1021/jp061218w Supporting Info

Gas Phase Hydration and Deprotonation of the Cyclic C3H3+ Cation. Solvation by Acetonitrile, and Comparison with the Benzene Radical Cation Ridha Mabrouki, Yehia Ibrahim, Enli Xie, Michael Meot-Ner (Mautner), and M. Samy El-Shall pp 7334–7344 DOI: 10.1021/jp0603684

Vibrational Overtone Spectroscopy of Phenol and Its Deuterated Isotopomers Shun-ichi Ishiuchi, Masaaki Fujii, Timothy W. Robinson, Benjamin J. Miller, and Henrik G. Kjaergaard pp 7345–7354 DOI: 10.1021/jp060723q Supporting Info

Transition State Spectroscopy of the Photoinduced Ca + CH3F Reaction. 2. Experimental and Ab Initio Studies of the Free Ca···FCH3 Complex J.-M. Mestdagh, F. Spiegelman, E. Gloaguen, M. Collier, F. Lepetit, M.-A. Gaveau, C. Sanz Sanz, and B. Soep pp 7355–7363 DOI: 10.1021/jp057483j

Evidence of Conformational Exchange Averaging in the Thermal Rotational Spectrum of Ethyl Cyanoformate Nancy S. True* pp 7364–7374 DOI: 10.1021/jp060481u

Two-Photon Photosensitized Production of Singlet Oxygen: Optical and Optoacoustic Characterization of Absolute Two-Photon Absorption Cross Sections for Standard Sensitizers in Different Solvents Jacob Arnbjerg, Mette Johnsen, Peter K. Frederiksen, Silvia E. Braslavsky, and Peter R. Ogilby pp 7375–7385 DOI: 10.1021/jp0609986 Supporting Info

Kinetic Study of the Gas-Phase Reactions of OH and NO3 Radicals and O3 with Selected Vinyl Ethers Shouming Zhou, Ian Barnes, Tong Zhu, Iustinian Bejan, and Thorsten Benter pp 7386–7392 DOI: 10.1021/jp061431s

Temperature-Dependent Rate Constants for the Gas-Phase Reactions of OH Radicals with 1,3,5-Trimethylbenzene, Triethyl Phosphate, and a Series of Alkylphosphonates Sara M. Aschmann, William D. Long, and Roger Atkinson pp 7393–7400 DOI: 10.1021/jp061542r

Temperature and Pressure Dependence of the Rate Constants of the Reaction of NO3 Radical with CH3SCH3 Yukio Nakano and Takashi Ishiwata, Simone Aloisio, Masahiro Kawasaki pp 7401–7405 DOI: 10.1021/jp0612230 Supporting Info

Accurate Inertias for Large-Amplitude Motions: Improvements on Prevailing Approximations Bryan M. Wong, Ryan L. Thom, and Robert W. Field pp 7406–7413 DOI: 10.1021/jp057504+ Supporting Info

Electronic Structure and Spectroscopic Studies of D3d-C60Cl30, a Chlorofullerene with a [18]Trannulene Ring, and Its Relation to Other [18]Trannulenes Alexey A. Popov, Vladimir M. Senyavin, and Sergey I. Troyanov pp 7414–7421 DOI: 10.1021/jp060522m Supporting Info

Hybrid Organic Semiconductors Including Chalcogen Atoms in π-Conjugated Skeletons. Tuning of Optical, Redox, and Vibrational Properties by Heavy Atom Conjugation Juan Casado, María Moreno Oliva, Mari C. Ruiz Delgado, Rocío Ponce Ortiz, J. Joaquín Quirante, and Juan T. López Navarrete, Kazuo Takimiya and Tetsuo Otsubo pp 7422–7430 DOI: 10.1021/jp061154p

Imidazo[1,2-a]pyrazine-3,6-diones Derived from α-Amino Acids: A Theoretical Mechanistic Study of Their Formation via Pyrolysis and Silica-Catalyzed Process Flavio F. Contreras-Torres and Vladimir A. Basiuk pp 7431–7440 DOI: 10.1021/jp061331m

What Makes the Cylinder-Shaped N72 Cage Stable? Hongwei Zhou, Ning-Bew Wong, Ge Zhou, and Anmin Tian pp 7441–7446 DOI: 10.1021/jp062214u

Designing Ring-Current Patterns: [10,5]-Coronene, a Circulene with Inverted Rim and Hub Currents Guglielmo Monaco, Rosario G. Viglione, Riccardo Zanasi, and Patrick W. Fowler pp 7447–7452 DOI: 10.1021/jp0600559

Relativistic Computational Investigation: The Geometries and Electronic Properties of TaSin+ (n = 1−13, 16) Clusters Ping Guo, Zhao-Yu Ren, A-Ping Yang, Ju-Guang Han, Jiang Bian, and Guang-Hou Wang pp 7453–7460 DOI: 10.1021/jp060130f

Equilibrium Structures for Butadiene and Ethylene: Compelling Evidence for Π-Electron Delocalization in Butadiene Norman C. Craig, Peter Groner, Donald C. McKean pp 7461–7469 DOI: 10.1021/jp060695b Supporting Info

Characteristics of Antiaromatic Ring π Multi-Hydrogen Bonds in (H2O)n−C4H4 (n = 1, 2) Complexes Ying-Qi Jing, Zhi-Ru Li, Di Wu, Ying Li, Bing-Qiang Wang, and Chia-Chung Sun pp 7470–7476 DOI: 10.1021/jp060823w

Computational Study of the Conformational Space of Methyl 2,4-Diacetyl-β-d-xylopyranoside: 4C1 and 1C4 Chairs, Skew-Boats (2SO, 1S3), and B3,O Boat Forms Sajjad Karamat and Walter M. F. Fabian pp 7477–7484 DOI: 10.1021/jp061024g Supporting Info

Influence of Microhydration on the Ionization Energy Thresholds of Thymine: Comparisons of Theoretical Calculations with Experimental Values David M. Close, Carlos E. Crespo-Hernández, Leonid Gorb and Jerzy Leszczynski pp 7485–7490 DOI: 10.1021/jp061064k Supporting Info

Molecular Structure and Conformation of Chloronitromethane as Determined by Gas-Phase Electron Diffraction and Theoretical Calculations Quang Shen, Jeffrey W. Brown, John A. Malona, John C. Cochran, and Alan D. Richardson pp 7491–7495 DOI: 10.1021/jp061100f Supporting Info

Systematic ab Initio Study of 15N−15N and 15N−1H Spin−Spin Coupling Constants Across N−H+−N Hydrogen Bonds: Predicting N−N and N−H Coupling Constants and Relating Them to Hydrogen Bond Type Janet E. Del Bene and José Elguero pp 7496–7502 DOI: 10.1021/jp0613642 Supporting Info

Proton and Sodium Cation Affinities of Harpagide: A Computational Study Cyril Colas, Stéphane Bouchonnet, Françoise Rogalewicz-Gilard, Marie-Agnès Popot, and Gilles Ohanessian pp 7503–7508 DOI: 10.1021/jp061526u

Chemiluminescence Energy Transfer Reaction for the On-Line Preparation of Peroxymonocarbonate and Eu(II)−Dipicolinate Complex Meilin Liu, Lixia Zhao, and Jin-Ming Lin pp 7509–7514 DOI: 10.1021/jp056919s

Propagation of Photosensitive Chemical Waves on the Circular Routes Hiroyuki Kitahata, Akiko Yamada, Satoshi Nakata, and Takatoshi Ichino: p 7515 DOI: 10.1021/jp062627v Supporting Info

Relating Hygroscopic Properties of Magnesium Nitrate to the Formation of Contact Ion Pairs Yun-Hong Zhang, Man Yee Choi, and Chak K. Chan: p 7516 DOI: 10.1021/jp062887c

Issue 24

Infrared Spectroscopy of Water Cluster Anions, (H2O)n=3-24- in the HOH Bending Region: Persistence of the Double H-Bond Acceptor (AA) Water Molecule in the Excess Electron Binding Site of the Class I Isomers Joseph R. Roscioli, Nathan I. Hammer, and M. A. Johnson pp 7517–7520 DOI: 10.1021/jp062029g

Dynamics of the CH(A2Δ) Product from the Reaction of C2H with O2 Studied by Fourier Transform Visible Spectroscopy Alan N. Arrowsmith, Viktor Chikan, and Stephen R. Leone pp 7521–7526 DOI: 10.1021/jp061246e

Excitation Energy Transfer in Ion Pairs of Polymethine Cyanine Dyes: Efficiency and Dynamics G. Ponterini, M. Fiorini, D. Vanossi, A. S. Tatikolov, and F. Momicchioli pp 7527–7538 DOI: 10.1021/jp0600211

Photoinduced Intramolecular Charge Transfer in 9-Aminoacridinium Derivatives Assisted by Intramolecular H-Bond Robson Valentim Pereira and Marcelo Henrique Gehlen pp 7539–7546 DOI: 10.1021/jp0561470

Ultrafast Excited State Dynamics of the Perylene Radical Cation Generated upon Bimolecular Photoinduced Electron Transfer Reaction Stéphane Pagès, Bernhard Lang, and Eric Vauthey pp 7547–7553 DOI: 10.1021/jp0615252

Abnormal Inversion Splitting in NH2D: Rotational Analysis of the ν5 Bending Vibrational Band System Marjo Halonen and Lauri Halonen pp 7554–7559 DOI: 10.1021/jp061287a Supporting Info

Rotational Spectroscopic and ab Initio Studies of the Xe−H2O van der Waals Dimer Qing Wen and Wolfgang Jäger pp 7560–7567 DOI: 10.1021/jp0619890 Supporting Info

Spectroscopy and Structures of Copper Complexes with Ethylenediamine and Methyl-Substituted Derivatives Xu Wang and Dong-Sheng Yang pp 7568–7576 DOI: 10.1021/jp061325q Supporting Info

Direct Raman Evidence for a Weak Continuous Phase Transition in Liquid Water Natalie K. Alphonse, Stephanie R. Dillon, Ralph C. Dougherty, Dawn K. Galligan, and Louis N. Howard pp 7577–7580 DOI: 10.1021/jp062009e Supporting Info

Permeability of Acetic Acid through Organic Films at the Air−Aqueous Interface Jessica B. Gilman and Veronica Vaida pp 7581–7587 DOI: 10.1021/jp061220n

Periodic Pulses of Calcium Ions in a Chemical System Krisztina Kurin-Csörgei, Irving R. Epstein, and Miklós Orbán pp 7588–7592 DOI: 10.1021/jp0625311

Evaporation of Water and Uptake of HCl and HBr through Hexanol Films at the Surface of Supercooled Sulfuric Acid Samuel V. Glass, Seong-Chan Park, and Gilbert M. Nathanson pp 7593–7601 DOI: 10.1021/jp057260t

Efflorescence Relative Humidity for Ammonium Sulfate Particles Yonggang Gao, Shing Bor Chen, and Liya E. Yu pp 7602–7608 DOI: 10.1021/jp057574g

Chemical State Study of Palladium Powder and Ceria-Supported Palladium during Low-Temperature CO Oxidation Seung-Hoon Oh and Gar B. Hoflund pp 7609–7613 DOI: 10.1021/jp060435u

Reactive Uptake of Nitric Acid onto Sodium Chloride Aerosols Across a Wide Range of Relative Humidities Thomas D. Saul, Michael P. Tolocka, and Murray V. Johnston pp 7614–7620 DOI: 10.1021/jp060639a

Mechanism of Formation of Biocidal Imidazolidin-4-one Derivatives: An Ab Initio Density-Functional Theory Study Akin Akdag, Michael L. McKee, and S. D. Worley pp 7621–7627 DOI: 10.1021/jp060879q Supporting Info

Theoretical Study of the Reduction Mechanism of Sulfoxides by Thiols B. Balta, G. Monard, and M. F. Ruiz-López, M. Antoine, A. Gand, S. Boschi-Muller, and G. Branlant pp 7628–7636 DOI: 10.1021/jp0573036 Supporting Info

A New Nonsymmetric As(OH)3 Species. Comparison with the Known C3 Species and Themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) Levels of Theory Alejandro Ramírez-Solís, Jorge Hernández-Cobos, and Cristina Vargas pp 7637–7641 DOI: 10.1021/jp0601365

Electron Delocalization and Aromaticity in Linear Polyacenes: Atoms in Molecules Multicenter Delocalization Index Patrick Bultinck, Michel Rafat, Robert Ponec, Bart Van Gheluwe, Ramon Carbó-Dorca, and Paul Popelier pp 7642–7648 DOI: 10.1021/jp0609176

Ab Initio Optical Rotatory Dispersion and Electronic Circular Dichroism Spectra of (S)-2-Chloropropionitrile Timothy D. Kowalczyk, Micah L. Abrams, and T. Daniel Crawford pp 7649–7654 DOI: 10.1021/jp061241h

Dissociation of Toluene Cation: A New Potential Energy Surface Joong Chul Choe pp 7655–7662 DOI: 10.1021/jp0612782 Supporting Info

Hybrid Density Functional Theory with Specific Reaction Parameter: Hydrogen Abstraction Reaction of Fluoromethane by the Hydroxyl Radical Titus V. Albu and Saravanan Swaminathan pp 7663–7671 DOI: 10.1021/jp0615454 Supporting Info

Search for Lowest-Energy Fullerenes: C98 to C110 Nan Shao, Yi Gao, Soohaeng Yoo, Wei An, and Xiao Cheng Zeng pp 7672–7676 DOI: 10.1021/jp0624092 Supporting Info

Magnetic Study on a Two-Dimensional Coordination Polymer with Mixed Bridging Ligands Jing-Min Shi, You-Min Sun, Xia Zhang, Long Yi, Peng Cheng, and Lian-Dong Liu pp 7677–7681 DOI: 10.1021/jp056487l Supporting Info

Reaction Mechanisms and Kinetics for the Oxidations of Dimethyl Sulfide, Dimethyl Disulfide, and Methyl Mercaptan by the Nitrate Radical Justin Jee and Fu-Ming Tao pp 7682–7689 DOI: 10.1021/jp0566717

Microenvironment Control of Methyl Rotation Induced by Proton Transfer Lei Zhang, Haoran Li, Xingbang Hu, and Shijun Han pp 7690–7695 DOI: 10.1021/jp057577t Supporting Info

Tuning from π,π* to Charge-Transfer Excited States in Styryl-Substituted Terthiophenes: An Ultrafast and Steady-State Emission Study Tracey M. Clarke, Keith C. Gordon, Wai Ming Kwok, David Lee Phillips, and David L. Officer pp 7696–7702 DOI: 10.1021/jp0600312

Computational Study of 1,3-Dithiane 1,1-Dioxide (1,3-Dithiane Sulfone). Description of the Inversion Process and Manifestation of Stereoelectronic Effects on 1JC-H Coupling Constants Rafael Notario, María Victoria Roux, Gabriel Cuevas, Julio Cárdenas, Verónica Leyva, and Eusebio Juaristi pp 7703–7712 DOI: 10.1021/jp060463c

Density-Functional Theory Study of Iron(III) Hydrolysis in Aqueous Solution Heitor Avelino De Abreu, Luciana Guimarães, and Hélio Anderson Duarte pp 7713–7718 DOI: 10.1021/jp060714h

Binding of Gold Clusters with DNA Base Pairs: A Density Functional Study of Neutral and Anionic GC−Aun and AT−Aun (n = 4, 8) Complexes Anil Kumar, P. C. Mishra, and Sándor Suhai pp 7719–7727 DOI: 10.1021/jp060932a

Atmospheric Oxidation Mechanism of p-Xylene: A Density Functional Theory Study Jiwen Fan and Renyi Zhang pp 7728–7737 DOI: 10.1021/jp061735e

UV Photolysis of C4N2 in Water Ices: New Possible Route of Synthesis of Ammonium Bicarbonate and Ammonium Formate Zohra Guennoun, Nathalie Piétri, Isabelle Couturier-Tamburelli, and Jean-Pierre Aycard pp 7738–7743 DOI: 10.1021/jp057381t

Effect of Deuteration on the Diameter-Effect Curve of Liquid Nitromethane Ray Engelke, Stephen A. Sheffield, and Howard L. Stacy pp 7744–7748 DOI: 10.1021/jp0616314

Comment on “Quenching Mechanism of Rose Bengal Triplet State Involved in Photosensitization of Oxygen in Ethylene Glycol” Reinhard Schmidt p 7749 DOI: 10.1021/jp060819k

Issue 25

Wavelength Dependent Photofragmentation Patterns of Tris(2,2,6,6-tetramethyl-3,5-heptanedionato)Ln (III) (Ln = Eu, Tb, Gd) in a Molecular Beam Franklin P. Ow, Mary T. Berry, P. Stanley May, and Jeffrey I. Zink pp 7751–7754 DOI: 10.1021/jp061763x Supporting Info

A Closed-Loop Identification Protocol for Nonlinear Dynamical Systems Xiao-jiang Feng and Herschel Rabitz, Gabriel Turinici, Claude Le Bris pp 7755–7762 DOI: 10.1021/jp056189o

Femtosecond Laser Ionization of Organic Amines with Very Low Ionization Potentials: Relatively Small Suppressed Ionization Features Tomoyuki Yatsuhashi, Takashi Obayashi, Michinori Tanaka, Masanao Murakami, and Nobuaki Nakashima pp 7763–7771 DOI: 10.1021/jp0619989

Photochemistry via Photoelectron Spectroscopy: N-Substituted Phthalimides Igor Novak, Branka Kova pp 7772–7776 DOI: 10.1021/jp057269v Supporting Info

Cluster Phase Chemistry: Gas-Phase Reactions of Anionic Sodium Salts of Dicarboxylic Acid Clusters with Water Molecules Hugh I. Kim, William A. Goddard III, and J. L. Beauchamp pp 7777–7786 DOI: 10.1021/jp055944v

Relationship between NMR Shielding and Heme Binding Strength for a Series of 7-Substituted Quinolines Leah B. Casabianca and Angel C. de Dios pp 7787–7792 DOI: 10.1021/jp061320t

New Theoretical and Experimental Infrared Results on Formaldehyde in Solution Didier Begue, Stéphane Elissalde, Eve Pere, Pierre Iratcabal, and Claude Pouchan pp 7793–7800 DOI: 10.1021/jp061572u

Low-temperature Photoelectron Spectroscopy of Aliphatic Dicarboxylate Monoanions, HO2C(CH2)nCO2- (n = 1−10): Hydrogen Bond Induced Cyclization and Strain Energies Hin-Koon Woo, Xue-Bin Wang, Kai-Chung Lau, and Lai-Sheng Wang pp 7801–7805 DOI: 10.1021/jp0616009

Group 4 Transition Metal−Benzene Adducts: Carbon Ring Deformation upon Complexation Jonathan T. Lyon and Lester Andrews pp 7806–7815 DOI: 10.1021/jp061242+

Structure and Matrix Isolation Infrared Spectrum of Formyl Fluoride Dimer: Blue-Shift of the C−H Stretching Frequency Jussi M. E. Ahokas, Kari J. Vaskonen, and Henrik M. Kunttu pp 7816–7821 DOI: 10.1021/jp061188x

Photoinduced Rydberg Ionization Spectroscopy of Phenylacetylene: Vibrational Assignments of the State of the Cation Haifeng Xu and Philip M. Johnson, Trevor J. Sears pp 7822–7825 DOI: 10.1021/jp061467k

Experimental and Theoretical Study of the Electronic Spectrum of the Methylene Amidogen Radical (H2CN): Verification of the 2A1 ← 2B2 Assignment Alexey Teslja, Paul J. Dagdigian, Michael Banck, and Wolfgang Eisfeld pp 7826–7834 DOI: 10.1021/jp061578j

Caging Effects on the Ground and Excited States of 2,2‘-Bipyridine-3,3‘-diol Embedded in Cyclodextrins Osama K. Abou-Zied and Ashraf T. Al-Hinai pp 7835–7840 DOI: 10.1021/jp061612u

Phenol Production in Benzene/Air Plasmas at Atmospheric Pressure. Role of Radical and Ionic Routes Daniela Ascenzi, Pietro Franceschi, Graziano Guella, and Paolo Tosi pp 7841–7847 DOI: 10.1021/jp062406p

Study of Benzylperoxy Radical Using Laser Photolysis: Ultraviolet Spectrum, Self-Reaction, and Reaction with HO2 Kinetics G. El Dib, A. Chakir, E. Roth, J. Brion, and D. Daumont pp 7848–7857 DOI: 10.1021/jp056860p Supporting Info

A Theoretical Study of the Reaction of O(3P) with Isobutene Hongmei Zhao, Wensheng Bian, and Kun Liu pp 7858–7866 DOI: 10.1021/jp060583k

Activation Energy for the Disproportionation of HBrO2 and Estimated Heats of Formation of HBrO2 and BrO2 Jesús Alberto Ágreda B. and Richard J. Field pp 7867–7873 DOI: 10.1021/jp0606412

Kinetic Study of the Reaction Ca+ + N2O from 188 to 1207 K John M. C. Plane, Tomas Vondrak, and Sarah Broadley, Biljana Cosic, Alexandre Ermoline, and Arthur Fontijn pp 7874–7881 DOI: 10.1021/jp061664j

On the Variety of Traveling Fronts in One-Variable Multistable Reaction−Diffusion Systems Marcin Leda and Andrzej L. Kawczyñski pp 7882–7887 DOI: 10.1021/jp062292h

On Modeling the Pressure-dependent Photoisomerization of trans-Stilbene by Including Slow Intramolecular Vibrational Energy Redistribution Ralph E. Weston, Jr. and John R. Barker pp 7888–7897 DOI: 10.1021/jp061630b

Quantum Mechanical Investigation of the Atmospheric Reaction CH3O2 + NO Antonija Lesar, Milan Hodošek, Evangelos Drougas, and Agnie M. Kosmas pp 7898–7903 DOI: 10.1021/jp0614244 Supporting Info

Dimers of and Tautomerism between 2-Pyrimidinethiol and 2(1H)-Pyrimidinethione: A Density Functional Theory (DFT) Study Fillmore Freeman, Henry N. Po pp 7904–7912 DOI: 10.1021/jp058312h Supporting Info

Modern Valence-Bond-Like Representations of Selected D6h “Aromatic” Rings J. Grant Hill, David L. Cooper, and Peter B. Karadakov pp 7913–7917 DOI: 10.1021/jp057458d

Hydration and Dissociation of Hydrogen Fluoric Acid (HF) Srinivas Odde, Byung Jin Mhin, Kyu Hwan Lee, Han Myoung Lee, P. Tarakeshwar, and Kwang. S. Kim pp 7918–7924 DOI: 10.1021/jp060149i Supporting Info

Thermodynamic Properties (Enthalpy, Bond Energy, Entropy, and Heat Capacity) and Internal Rotor Potentials of Vinyl Alcohol, Methyl Vinyl Ether, and Their Corresponding Radicals Gabriel da Silva, Chol-Han Kim, and Joseph W. Bozzelli pp 7925–7934 DOI: 10.1021/jp0602878 Supporting Info

Structural and Photoluminescence Properties of Excited State Intramolecular Proton Transfer Capable Compounds - Potential Emissive and Electron Transport Materials Alexander V. Gaenko, Ajitha Devarajan, Igor V. Tselinskii, and Ulf Ryde pp 7935–7942 DOI: 10.1021/jp060646z Supporting Info

Oxidative Addition of Hydrogen Halides and Dihalogens to Pd. Trends in Reactivity and Relativistic Effects G. Theodoor de Jong, Attila Kovács, and F. Matthias Bickelhaupt pp 7943–7951 DOI: 10.1021/jp061501v Supporting Info

Chemical Bonds without “Chemical Bonding”? A Combined Experimental and Theoretical Charge Density Study on an Iron Trimethylenemethane Complex Louis J. Farrugia, Cameron Evans, and Marcus Tegel pp 7952–7961 DOI: 10.1021/jp061846d Supporting Info

Solid-State NMR Spectra and Long Intradimer Bonds in the π-[TCNE]22- Dianion Mark Strohmeier, Dewey H. Barich, David M. Grant, Joel S. Miller, Ronald J. Pugmire, and Jack Simons pp 7962–7969 DOI: 10.1021/jp061920s

Probes of the Metal-to-Ligand Charge-Transfer Excited States in Ruthenium-Am(m)ine-Bipyridine Complexes: The Effects of NH/ND and CH/CD Isotopic Substitution on the 77 K Luminescence Yuan-Jang Chen, Puhui Xie, John F. Endicott, and Onduru S. Odongo pp 7970–7981 DOI: 10.1021/jp055561x Supporting Info

2004, Volume 108A Sulfuric Acid and Sulfuric Acid Hydrates in the Gas Phase: A DFT Investigation Anas Al Natsheh, Alexey B. Nadykto, Kurt V. Mikkelsen, Fangqun Yu, and Juhani Ruuskanen pp 7982–7984 DOI: 10.1021/jp063195r

Analysis of Electron Paramagnetic Resonance Spectra with Very Large Quadrupole Couplings N. G. Connelly, D. J. H. Emslie, P. Klangsinsirikul, and P. H. Rieger: p 7984 DOI: 10.1021/jp068057g

Issue 26

Infrared Detection of HO2 and HO3 Radicals in Water Ice Paul D. Cooper, Marla H. Moore, and Reggie L. Hudson pp 7985–7988 DOI: 10.1021/jp062765k

Vibrational and Vibronic Processes in Coherent 2D Resonance Raman Spectroscopy Peter C. Chen and Candace C. Joyner pp 7989–7993 DOI: 10.1021/jp061983a

Electron Transfer in Self-Assembled Orthogonal Structures Anthony Harriman, James P. Rostron, Michèle Cesario, Gilles Ulrich, and Raymond Ziessel pp 7994–8002 DOI: 10.1021/jp054992c Supporting Info

Photoinduced Single- versus Double-Bond Torsion in Donor−Acceptor−Substituted trans-Stilbenes Jye-Shane Yang, Kang-Ling Liau, Chung-Yu Hwang, and Chin-Min Wang pp 8003–8010 DOI: 10.1021/jp060296g Supporting Info

Terahertz Vibration−Rotation-Tunneling Spectroscopy of the Ammonia Dimer: Characterization of an out of Plane Vibration Wei Lin, Jia-Xiang Han, Lynelle K. Takahashi, Jennifer G. Loeser, and Richard J. Saykally pp 8011–8016 DOI: 10.1021/jp060576w

Matrix Isolation Infrared Spectroscopic and Theoretical Study of Nickel, Palladium, and Platinum Nitrous Oxide Complexes Xi Jin, Guanjun Wang, and Mingfei Zhou pp 8017–8022 DOI: 10.1021/jp061557p

Intramolecular Vibrational Redistribution in the Vibrational Predissociation Dynamics of He−I2 A. García-Vela pp 8023–8030 DOI: 10.1021/jp061678p

Photoelectron Imaging Study of the Effect of Monohydration on O2- Photodetachment F. Ahu Akin, Laura K. Schirra, and Andrei Sanov pp 8031–8036 DOI: 10.1021/jp062135i

Microwave Spectra, ab Initio Calculations, and r0 Structural Parameters for (Methylamino)thiophosphoryl Difluoride James R. Durig, Chao Zheng, Jinpeng Xiao, Wayne Zhao, R. S. Sanders, and B. J. van der Veken pp 8037–8043 DOI: 10.1021/jp061882c Supporting Info

s-trans-1,3-Butadiene and Isotopomers: Vibrational Spectra, Scaled Quantum-Chemical Force Fields, Fermi Resonances, and C−H Bond Properties Donald C. McKean, Norman C. Craig, and Yurii N. Panchenko pp 8044–8059 DOI: 10.1021/jp060566v Supporting Info

Far-Infrared Spectroscopy of Small Neutral Silver Clusters André Fielicke, Irene Rabin, and Gerard Meijer pp 8060–8063 DOI: 10.1021/jp062095i

Experimental and Theoretical Studies on Carbon−Nitrogen Clusters C2nN7- Shutao Sun, Yali Cao, and Zhang Sun, Zichao Tang, Lansun Zheng pp 8064–8072 DOI: 10.1021/jp057590d Supporting Info

Formation of Trimer and Dimer Radical Cations of Methyl-Substituted Benzenes in γ-Irradiated Low-Temperature Matrices Kazumasa Okamoto, Shu Seki, and Seiichi Tagawa pp 8073–8080 DOI: 10.1021/jp061527m

Unusual Photochemical C−N Bond Cleavage in the Novel Methyl 2-Chloro-3-methyl-2H-azirine-2-carboxylate Andrea Gómez-Zavaglia, Agnieszka Kaczor, Ana L. Cardoso, Teresa M. V. D. Pinho e Melo, and Rui Fausto pp 8081–8092 DOI: 10.1021/jp062094q Supporting Info

Diffusivity of Asphaltene Molecules by Fluorescence Correlation Spectroscopy A. Ballard Andrews, Rodrigo E. Guerra, Oliver C. Mullins, and Pabitra N. Sen pp 8093–8097 DOI: 10.1021/jp062099n

Acetone Adsorption on Ice Surfaces in the Temperature Range T = 190−220 K: Evidence for Aging Effects Due to Crystallographic Changes of the Adsorption Sites P. Behr, A. Terziyski, and R. Zellner pp 8098–8107 DOI: 10.1021/jp0563742

Crystallization of Aqueous Inorganic−Malonic Acid Particles: Nucleation Rates, Dependence on Size, and Dependence on the Ammonium-to-Sulfate Ratio Matthew T. Parsons, Jenna L. Riffell, and Allan K. Bertram pp 8108–8115 DOI: 10.1021/jp057074n

Spectroscopy of Growing and Evaporating Water Droplets: Exploring the Variation in Equilibrium Droplet Size with Relative Humidity Laura Mitchem, Jariya Buajarern, Rebecca J. Hopkins, Andrew D. Ward, Richard J. J. Gilham, Roy L. Johnston, and Jonathan P. Reid pp 8116–8125 DOI: 10.1021/jp061135f

Toward Electron Encapsulation: Polynitrile Approach Ilya A. Shkrob and Myran C. Sauer, Jr. pp 8126–8136 DOI: 10.1021/jp060638i Supporting Info

Characterization of Cationic Diarylethene by Electron Spin Resonance and Absorption Spectra - Ratio of Open/Closed-Ring Isomers Satoshi Yokojima, Kenji Matsuda, Masahiro Irie, Akinori Murakami, Takao Kobayashi, and Shinichiro Nakamura pp 8137–8143 DOI: 10.1021/jp060648j Supporting Info

TD-DFT Investigation of the UV Spectra of Pyranone Derivatives Julien Preat, Denis Jacquemin, Valérie Wathelet, Jean-Marie André, and Eric A. Perpète pp 8144–8150 DOI: 10.1021/jp061260r

Oxidation Pattern of Small Silicon Oxide Clusters: Structures and Stability of Si6On (n = 1−12) Q. J. Zang, Z. M. Su, W. C. Lu, C. Z. Wang, and K. M. Ho pp 8151–8157 DOI: 10.1021/jp061517l

Effect of Para-Substituents and Solvent Polarity on the Formation of Triphenylboroxine·Amine Adducts Jeremy Kua, Matthew N. Fletcher, and Peter M. Iovine pp 8158–8166 DOI: 10.1021/jp062055e Supporting Info

Bromine-Loss and Hydrogen-Loss Dissociations in Low-Lying Electronic States of the CH3Br+ Ion Studied Using Multiconfiguration Second-Order Perturbation Theory Hong-Wei Xi and Ming-Bao Huang pp 8167–8173 DOI: 10.1021/jp056138r

Density Functional Theory/Time-dependent DFT Studies on the Structures, Trend in DNA-binding Affinities, and Spectral Properties of Complexes [Ru(bpy)2(p-R-pip)]2+ (R = −OH, −CH3, −H, −NO2) Jun Li, Lian-Cai Xu, Jin-Can Chen, Kang-Cheng Zheng, and Liang-Nian Ji pp 8174–8180 DOI: 10.1021/jp0564389

Definition of a Nucleophilicity Scale Paula Jaramillo, Patricia Pérez, Renato Contreras, William Tiznado, and Patricio Fuentealba pp 8181–8187 DOI: 10.1021/jp057351q

Theoretical Study of the Isomerization Mechanism of Azobenzene and Disubstituted Azobenzene Derivatives Christina R. Crecca and Adrian E. Roitberg pp 8188–8203 DOI: 10.1021/jp057413c

Semiclassical Treatment of Thermally Activated Electron Transfer in the Intermediate to Strong Electronic Coupling Regime under the Fast Dielectric Relaxation Yi Zhao, Wanzhen Liang, and Hiroki Nakamura pp 8204–8212 DOI: 10.1021/jp061513g

Evolution of Structure in CH5+ and Its Deuterated Analogues Lindsay M. Johnson and Anne B. McCoy pp 8213–8220 DOI: 10.1021/jp061675c Supporting Info

Effect of an S1/S0 Conical Intersection on the Chemistry of Nitramide in Its Ground State. A Comparative CASPT2 Study of the Nitro-Nitrite Isomerization Reactions in Nitramide and Nitromethane Juan Soto, Juan F. Arenas, Juan C. Otero, and Daniel Peláez pp 8221–8226 DOI: 10.1021/jp0617219 Supporting Info

Computational Study of the Deamination Reaction of Cytosine with H2O and OH- Mansour H. Almatarneh, Christopher G. Flinn, and Raymond A. Poirier, W. Andrzej Sokalski pp 8227–8234 DOI: 10.1021/jp062300u Supporting Info

Issue 27

Biography of Chava Lifshitz pp 8235–8237 DOI: 10.1021/jp068040y

Curriculum Vitae for Chava Lifshitz p 8238 DOI: 10.1021/jp068045v

List of Colleagues for Chava Lifshitz p 8239 DOI: 10.1021/jp068041q

List of Publications for Chava Lifshitz pp 8240–8247 DOI: 10.1021/jp068042i

Decomposition of Anthranil. Single Pulse Shock-Tube Experiments, Potential Energy Surfaces and Multiwell Transition-State Calculations. The Role of Intersystem Crossing Assa Lifshitz, Carmen Tamburu, Aya Suslensky, and Faina Dubnikova pp 8248–8258 DOI: 10.1021/jp056339v

Microcanonical Modeling of the Thermokinetic Method Guy Bouchoux pp 8259–8265 DOI: 10.1021/jp055199m

Water-Catalyzed Hydrolysis of the Radical Cation of Ketene in the Gas Phase: Theory and Experiment Galina Orlova, Voislav Blagojevic, and Diethard K. Bohme pp 8266–8274 DOI: 10.1021/jp055371m

Rozen's Epoxidation Reagent, CH3CN·HOF: A Theoretical Study of Its Structure, Vibrational Spectroscopy, and Reaction Mechanism Rotem Sertchook, A. Daniel Boese, Jan M. L. Martin pp 8275–8281 DOI: 10.1021/jp055487i

Fragmentations of Protonated Arginine, Lysine and Their Methylated Derivatives: Concomitant Losses of Carbon Monoxide or Carbon Dioxide and an Amine P. Y. Iris Shek, Junfang Zhao, Yuyong Ke, K. W. Michael Siu, and Alan C. Hopkinson pp 8282–8296 DOI: 10.1021/jp055426k Supporting Info

Interaction of Scanning Probes with Semiconductor Nanocrystals; Physical Mechanism and Basis for Near-Field Optical Imaging Yuval Ebenstein, Eyal Yoskovitz, Ronny Costi, Assaf Aharoni, and Uri Banin pp 8297–8303 DOI: 10.1021/jp056229o Supporting Info

Metal-Mediated Formation of Gas-Phase Amino Acid Radical Cations, Christopher K. Barlow, Damian Moran, Leo Radom, W. David McFadyen, and Richard A. J. O'Hair pp 8304–8315 DOI: 10.1021/jp056471v Supporting Info

IR-Spectroscopic Characterization of Acetophenone Complexes with Fe+, Co+, and Ni+ Using Free-Electron-Laser IRMPD Robert C. Dunbar, David T. Moore, and Jos Oomens pp 8316–8326 DOI: 10.1021/jp0566921

Activation of CH4 by Gas-Phase Mo+, and the Thermochemistry of Mo−ligand Complexes P. B. Armentrout pp 8327–8338 DOI: 10.1021/jp056804o Supporting Info

Collision-Induced Migration of Adsorbates on Solid Surfaces: An Experimental Approach I. M. Danziger and M. Asscher pp 8339–8345 DOI: 10.1021/jp056839o

Dissociation Routes of Protonated Toluene Probed by Infrared Spectroscopy in the Gas Phase Detlef Schröder, Helmut Schwarz, Petr Milko, and Jana Roithová pp 8346–8353 DOI: 10.1021/jp056962f

Reaction Mechanism of Deamidation of Asparaginyl Residues in Peptides: Effect of Solvent Molecules Saron Catak, Gérald Monard, Viktorya Aviyente, and Manuel F. Ruiz-López pp 8354–8365 DOI: 10.1021/jp056991q

Protein Dynamics from NMR: The Slowly Relaxing Local Structure Analysis Compared with Model-Free Analysis Eva Meirovitch, Yury E. Shapiro, Antonino Polimeno, and Jack H. Freed pp 8366–8396 DOI: 10.1021/jp056975t

Biradicals Stabilized by Intramolecular Charge Transfer: Properties of Heterosubstituted Pentalene and Cyclooctatetraene Biradicals Shmuel Zilberg and Yehuda Haas pp 8397–8400 DOI: 10.1021/jp057027v Supporting Info

Classical Trajectory Simulations of Photoionization Dynamics of Tryptophan: Intramolecular Energy Flow, Hydrogen-Transfer Processes and Conformational Transitions Dorit Shemesh and R. Benny Gerber pp 8401–8408 DOI: 10.1021/jp0570869

Water-Assisted Interconversions and Dissociations of the Acetaldehyde Ion and Its Isomers. An Experimental and Theoretical Study Xian Wang, Weixing Sun, and John L. Holmes pp 8409–8417 DOI: 10.1021/jp057108r Supporting Info

Role of Projectile and Surface Temperatures in the Energy Transfer Dynamics of Protonated Peptide Ion Collisions with the Diamond {111} Surface Asif Rahaman, Othalene Collins, Chavell Scott, Jiangping Wang, and William L. Hase pp 8418–8422 DOI: 10.1021/jp057159o

Fragmentation Pathways of [Mg(NH3)n]2+ Complexes: Electron Capture versus Charge Separation Bohan Wu, Bridgette J. Duncombe, and Anthony J. Stace pp 8423–8432 DOI: 10.1021/jp0573442

Structures of Lithiated Lysine and Structural Analogues in the Gas Phase: Effects of Water and Proton Affinity on Zwitterionic Stability Andrew S. Lemoff, Matthew F. Bush, Jeremy T. O'Brien, and Evan R. Williams pp 8433–8442 DOI: 10.1021/jp057436r

Time-Dependent Density-Functional Studies of the D2 Coulomb Explosion Ester Livshits and Roi Baer pp 8443–8450 DOI: 10.1021/jp0600460

Electron Attachment to Higher Fullerenes and to Sc3N@C80 Sylwia Ptasińska, Olof Echt, Stephan Denifl, Michal Stano, Philipp Sulzer, Fabio Zappa, Aleksandar Stamatovic, Paul Scheier, and Tilmann D. Märk pp 8451–8456 DOI: 10.1021/jp060324v

Thermochemical Studies of Pyrazolide Adam J. Gianola, Takatoshi Ichino, Shuji Kato, Veronica M. Bierbaum, and W. Carl Lineberger pp 8457–8466 DOI: 10.1021/jp057499+ Supporting Info

Two-Channel Dissociation of Chemically and Thermally Activated n-Butylbenzene Cations (C10H14+) Abel I. Fernandez, A. A. Viggiano, and J. Troe pp 8467–8476 DOI: 10.1021/jp056846c

Energy Transfer between Polyatomic Molecules. 3. Energy Transfer Quantities and Probability Density Functions in Self-Collisions of Benzene, Toluene, p-Xylene and Azulene V. Bernshtein and I. Oref pp 8477–8487 DOI: 10.1021/jp055612q

A Combined VUV Synchrotron Pulsed Field Ionization-Photoelectron and IR−VUV Laser Photoion Depletion Study of Ammonia Mi-Kyung Bahng, Xi Xing, Sun Jong Baek, Ximei Qian, and C. Y. Ng pp 8488–8496 DOI: 10.1021/jp054672t

Dissociation Kinetics of Peptide Ions E. W. Schlag, H. L. Selzle, P. Schanen, and R. Weinkauf, R. D. Levine pp 8497–8500 DOI: 10.1021/jp055764l

Mechanism and Rate Constants for the Decomposition of 1-Pentenyl Radicals Wing Tsang pp 8501–8509 DOI: 10.1021/jp058125j Supporting Info

Ferromagnetic Bonding: High Spin Copper Clusters (n+1Cun; n = 2−14) Devoid of Electron Pairs but Possessing Strong Bonding Sam P. de Visser, Devesh Kumar, Mark Danovich, Nir Nevo, David Danovich, Pankaz K. Sharma, Wei Wu, and Sason Shaik pp 8510–8518 DOI: 10.1021/jp055125a Supporting Info

Hydrogen Atom Loss from the Benzene Cation. Why Is the Kinetic Energy Release so Large? E. Gridelet, A. J. Lorquet, R. Locht, J. C. Lorquet, and B. Leyh pp 8519–8527 DOI: 10.1021/jp056119h

Reaction of Hydrogen Gas with C60 at Elevated Pressure and Temperature: Hydrogenation and Cage Fragmentation Alexandr V. Talyzin, Yury O. Tsybin, Jeremiah M. Purcell, Tanner M. Schaub, Yury M. Shulga, Dag Noréus, Toyoto Sato, Andrzej Dzwilewski, Bertil Sundqvist, and Alan G. Marshall pp 8528–8534 DOI: 10.1021/jp0557971

One-Photon Mass-Analyzed Threshold Ionization Spectroscopy (MATI) of trans-Dichloroethylene (trans-C2H2Cl2): Cation Structure Determination via Franck−Condon Fit Yong Jin Bae, Mina Lee, and Myung Soo Kim pp 8535–8541 DOI: 10.1021/jp056347b

Heat of Formation for the CH3CH=NH2+ Cation by Photoionization Mass Spectrometry John C. Traeger and Zoë A. Harvey pp 8542–8547 DOI: 10.1021/jp056409y

Logic Gates and Elementary Computing by Enzymes Ronan Baron, Oleg Lioubashevski, Eugenii Katz, Tamara Niazov, and Itamar Willner pp 8548–8553 DOI: 10.1021/jp0568327

Energetics and Dynamics of Fragmentation of Protonated Leucine Enkephalin from Time- and Energy-Resolved Surface-Induced Dissociation Studies Julia Laskin pp 8554–8562 DOI: 10.1021/jp057229r

Threshold-Photoelectron Spectroscopic Study of Methyl-Substituted Hydrazine Compounds Anne-Marie Boulanger, Emma E. Rennie, David M. P. Holland, David A. Shaw, and Paul M. Mayer pp 8563–8571 DOI: 10.1021/jp0555854 Supporting Info

Thermochemistry and Dissociative Photoionization of Si(CH3)4, BrSi(CH3)3, ISi(CH3)3, and Si2(CH3)6 Studied by Threshold Photoelectron−Photoion Coincidence Spectroscopy Juan Z. Dávalos and Tomas Baer pp 8572–8579 DOI: 10.1021/jp0566358 Supporting Info

EPR Breakup of Polyatomic Molecules Moshe Shapiro pp 8580–8584 DOI: 10.1021/jp0568071

Associative Charge Transfer Reactions. Temperature Effects and Mechanism of the Gas-Phase Polymerization of Propene Initiated by a Benzene Radical Cation Yehia Ibrahim, Michael Meot-Ner Mautner, and M. Samy El-Shall pp 8585–8592 DOI: 10.1021/jp057595a

Triplet Topology of Self-Assembled Zinc Porphyrin−Pyridylfullerene Complex Ayelet Regev, Tamar Galili, Haim Levanon, and David I. Schuster pp 8593–8598 DOI: 10.1021/jp0613992

Issue 28

Carbon−Cobalt Bond Distance and Bond Cleavage in One-Electron Reduced Methylcobalamin: A Failure of the Conventional DFT Method Tudor Spataru and Ronald L. Birke pp 8599–8604 DOI: 10.1021/jp062741d Supporting Info

Ultrafast Spectroscopy of Free-Base N-Confused Tetraphenylporphyrins Elvin A. Alemán, Cheruvallil S. Rajesh, Christopher J. Ziegler, and David A. Modarelli pp 8605–8612 DOI: 10.1021/jp062061a

Femtosecond Pump−Probe Studies of Nitrosyl Chloride Photochemistry in Solution Catherine C. Cooksey, Kevin J. Johnson, and Philip J. Reid pp 8613–8622 DOI: 10.1021/jp062069k

Experimental and Theoretical Investigations of Solvation Dynamics of Ionic Fluids: Appropriateness of Dielectric Theory and the Role of DC Conductivity M. Halder, L. Sanders Headley, P. Mukherjee, X. Song, and J. W. Petrich pp 8623–8626 DOI: 10.1021/jp062936l

Femtosecond Transient Absorption, Raman, and Electrochemistry Studies of Tetrasulfonated Copper Phthalocyanine in Water Solutions H. Abramczyk, B. Brożek-Płuska, K. Kurczewski, M. Kurczewska, I. Szymczyk, P. Krzyczmonik, T. Błaszczyk, H. Scholl, and W. Czajkowski pp 8627–8636 DOI: 10.1021/jp060322a

Silicon Radicals in Silicon Oxynitride: A Theoretical ESR Study Lonnie D. Crosby and Henry A. Kurtz pp 8637–8644 DOI: 10.1021/jp060117v

Infrared, Raman, and DFT Vibrational Spectroscopic Studies of C60F36 and C60F48 Alexey A. Popov, Vladimir M. Senyavin, Olga V. Boltalina, Konrad Seppelt, Johann Spandl, Charles S. Feigerle, and Robert N. Compton pp 8645–8652 DOI: 10.1021/jp060697w Supporting Info

Electron Transfer in Amino Acid·Nucleic Acid Base Complexes: EPR, ENDOR, and DFT Study of X-Irradiated N-Formylglycine·Cytosine Complex Crystals Einar Sagstuen, David M. Close, Randi Vågane, Eli O. Hole, and William H. Nelson pp 8653–8662 DOI: 10.1021/jp0610822

A Photoelectron and TPEPICO Investigation of the Acetone Radical Cation Emma E. Rennie, Anne-Marie Boulanger, and Paul M. Mayer, David M. P. Holland and David A. Shaw, Louise Cooper, Larisa G. Shpinkova pp 8663–8675 DOI: 10.1021/jp0616866

Experimental and Theoretical Study of the Vibrational Spectra of 12-Crown-4−Alkali Metal Cation Complexes S. Al-Rusaese, A. A. Al-Kahtani, and A. A. El-Azhary pp 8676–8687 DOI: 10.1021/jp062654l

Pbm−Phenyl (m = 1−5) Complexes: an Anion Photoelectron Spectroscopy and Density Functional Study Hongtao Liu, Xiaopeng Xing, Shutao Sun, and Zhen Gao, Zichao Tang pp 8688–8694 DOI: 10.1021/jp0617470

Alkane Bromination Revisited: “Reproportionation” in Gas-Phase Methane Bromination Leads to Higher Selectivity for CH3Br at Moderate Temperatures Ivan M. Lorkovic, Shouli Sun, Sagar Gadewar, Ashley Breed, Gerald S. Macala, Amin Sardar, Sarah E. Cross, Jeffrey H. Sherman, Galen D. Stucky, and Peter C. Ford pp 8695–8700 DOI: 10.1021/jp061558h

Crystallization of Aqueous Ammonium Sulfate Particles Internally Mixed with Soot and Kaolinite: Crystallization Relative Humidities and Nucleation Rates Atul Pant, Matthew T. Parsons, and Allan K. Bertram pp 8701–8709 DOI: 10.1021/jp060985s

Theoretical Study of the Thermolysis of β-Hydroxyl Aldehydes Norberto Castillo and Russell J. Boyd pp 8710–8718 DOI: 10.1021/jp060599a

Heterogeneous Reactions of SO2 with HOCl and HOBr on Ice Surfaces Ronghua Jin and Liang T. Chu pp 8719–8728 DOI: 10.1021/jp061796c

Experimental and Theoretical Studies of the Phenyl Radical Reaction with Propene J. Park, G. J. Nam, I. V. Tokmakov, and M. C. Lin pp 8729–8735 DOI: 10.1021/jp062413d Supporting Info

Skeletal Relaxation Effect on the Charge Transfer State Formation of 4-Dimethylamino,4‘-cyanostilbene Yoshiaki Amatatsu pp 8736–8743 DOI: 10.1021/jp061310s

Insights into the Photochemical Processes of ClC(O)SCl from ab Initio Calculations Ling Lin, Wan-Jian Ding, Wei-Hai Fang, and Ruo-Zhuang Liu pp 8744–8749 DOI: 10.1021/jp054497g Supporting Info

Spectral and Density Functional Studies on the Absorbance and Fluorescence Spectra of 2-R-5-Phenyl-1,3,4-oxadiazoles and Their Conjugate Acids Alexander V. Gaenko, Ajitha Devarajan, Rostislav E. Trifonov, and Vladimir A. Ostrovskii pp 8750–8757 DOI: 10.1021/jp061174r Supporting Info

Theoretical Study on Photophysical and Charge Transport Properties of 1,6-Bis(2-hydroxyphenol)pyridylboron Bis(4-n-butylphenyl)phenyleneamine Compound Guochun Yang, Yi Liao, Zhongmin Su, Hongyu Zhang, and Yue Wang pp 8758–8762 DOI: 10.1021/jp061286i

Reassessment of Large Dipole Moment Enhancements in Crystals: A Detailed Experimental and Theoretical Charge Density Analysis of 2-Methyl-4-nitroaniline Andrew E. Whitten, Peter Turner, Wim T. Klooster and Ross O. Piltz, Mark A. Spackman pp 8763–8776 DOI: 10.1021/jp061830n Supporting Info

A New Algorithm for Molecular Fragmentation in Quantum Chemical Calculations Ryan P. A. Bettens and Adrian M. Lee pp 8777–8785 DOI: 10.1021/jp062104n

Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism Johannes Neugebauer and Evert Jan Baerends pp 8786–8796 DOI: 10.1021/jp0622280

Theoretical Study of the Kinetics of the Reactions Se + O2 → Se + O and As + HCl → AsCl + H David R. Urban and Jennifer Wilcox pp 8797–8801 DOI: 10.1021/jp0628986

Ab Initio Molecular Dynamics of Protonated Dialanine and Comparison to Infrared Multiphoton Dissociation Experiments D. C. Marinica, G. Grégoire, C. Desfrançois, J. P. Schermann, D. Borgis, and M. P. Gaigeot pp 8802–8810 DOI: 10.1021/jp062114o

Directional Dependence of the Mean Excitation Energy and Spectral Moments of the Dipole Oscillator Strength Distribution of Glycine and Its Zwitterion Stephan P. A. Sauer, Jens Oddershede, and John R. Sabin pp 8811–8817 DOI: 10.1021/jp061412i

Theoretical Study on the Structure of the BrO Hydrates O. Gálvez, A. Zoermer, and H. Grothe pp 8818–8825 DOI: 10.1021/jp062048q

Role of Mg2+ and Ca2+ in DNA Bending: Evidence from an ONIOM-Based QM-MM Study of a DNA Fragment Neethu Sundaresan, C. K. S. Pillai, and Cherumuttathu H. Suresh pp 8826–8831 DOI: 10.1021/jp061774q Supporting Info

Determination of the Conformation of 2-Hydroxy- and 2-Aminobenzoic Acid Dimers Using 13C NMR and Density Functional Theory/Natural Bond Order Analysis: The Central Importance of the Carboxylic Acid Carbon Ronald R. Burnette and Frank Weinhold pp 8832–8839 DOI: 10.1021/jp058300w Supporting Info

Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution Keith E. Gutowski and David. A Dixon pp 8840–8856 DOI: 10.1021/jp061851h Supporting Info

Solvent Reorganization Entropy of Electron Transfer in Polar Solvents Pradip K. Ghorai and Dmitry V. Matyushov pp 8857–8863 DOI: 10.1021/jp056261i

Heats of Formation and Singlet−Triplet Separations of Hydroxymethylene and 1-Hydroxyethylidene Myrna H. Matus, Minh Tho Nguyen, and David A. Dixon pp 8864–8871 DOI: 10.1021/jp0568069 Supporting Info

A Group Electronegativity Equalization Scheme Including External Potential Effects Tom Leyssens, Paul Geerlings, and Daniel Peeters pp 8872–8879 DOI: 10.1021/jp057477n Supporting Info

Hamiltonian Matrix and Reduced Density Matrix Construction with Nonlinear Wave Functions Ron Shepard pp 8880–8892 DOI: 10.1021/jp060336g

Theoretical Investigation of the Mechanisms of Reactions of H2CN and H2SiN with NO Hui-Lung Chen, Ching-Wen Wu, and Jia-Jen Ho pp 8893–8900 DOI: 10.1021/jp060355q

Gas-Phase Structures, Rotational Barriers, and Conformational Properties of Hydroxyl and Mercapto Derivatives of Cyclohexa-2,5-dienone and Cyclohexa-2,5-dienthione Miquel Torrent-Sucarrat and Miquel Solà, Alejandro Toro-Labbé pp 8901–8911 DOI: 10.1021/jp060664g

Geometries, Thermodynamic Properties and Reactions of Methylzinc Alkoxide Clusters Studied by Density Functional Theory Calculations Ralf Steudel and Yana Steudel pp 8912–8924 DOI: 10.1021/jp060725a Supporting Info

Computational Study of the Thermochemistry of Organophosphorus(III) Compounds Olga V. Dorofeeva and Natalia F. Moiseeva pp 8925–8932 DOI: 10.1021/jp060982f Supporting Info

Global Reaction Route Mapping on Potential Energy Surfaces of Formaldehyde, Formic Acid, and Their Metal-Substituted Analogues Koichi Ohno and Satoshi Maeda pp 8933–8941 DOI: 10.1021/jp061149l Supporting Info

An Assessment of Theoretical Procedures for Predicting the Thermochemistry and Kinetics of Hydrogen Abstraction by Methyl Radical from Benzene Karen Hemelsoet, Damian Moran, Veronique Van Speybroeck, Michel Waroquier, and Leo Radom pp 8942–8951 DOI: 10.1021/jp061823z Supporting Info

Electronic Structure of Cobalt Carbide, CoC Demeter Tzeli and Aristides Mavridis pp 8952–8962 DOI: 10.1021/jp062357g

Effect of Conjugation Path Length on Quadratic Nonlinear Optical Properties of Monomer and Aggregates of Zwitterionic Merocyanine Dyes Paresh C. Ray, P. Bonifassi, and J. Leszczynski pp 8963–8969 DOI: 10.1021/jp061176b

Comparative Study of Weak Interactions in Molecular Crystals: H−H Bonds vs Hydrogen Bonds David J. Wolstenholme and T. Stanley Cameron pp 8970–8978 DOI: 10.1021/jp061205i Supporting Info

Modeling the Reduction of Hydrogen Peroxide by Glutathione Peroxidase Mimics Jason K. Pearson and Russell J. Boyd pp 8979–8985 DOI: 10.1021/jp0615196 Supporting Info

Density Functional Theory (DFT) Calculations of the Infrared Absorption Spectra of Acetaminophen Complexes Formed with Ethanol and Acetone Species Y. Danten, T. Tassaing, and M. Besnard pp 8986–9001 DOI: 10.1021/jp061845l

Atom−Bond Pairwise Additive Representation for Cation−Benzene Potential Energy Surfaces: An ab Initio Validation Study M. Albertí, A. Aguilar, and J. M. Lucas, F. Pirani, D. Cappelletti, C. Coletti and N. Re pp 9002–9010 DOI: 10.1021/jp062007u

Stability of High-Energy N14H42+ Ion and the Effects of Carbon and Halogen Substitution Roshawnda Cottrell, Jacqueline Jones, Ami Gilchrist, Danielle Shields, and Douglas L. Strout pp 9011–9013 DOI: 10.1021/jp0620318

Molecular Structures of Benzoic Acid and 2-Hydroxybenzoic Acid, Obtained by Gas-Phase Electron Diffraction and Theoretical Calculations Kirsten Aarset, Elizabeth M. Page, and David A. Rice pp 9014–9019 DOI: 10.1021/jp0620825

Double Ionization of Quaterrylene (C40H20) in Water-Ice at 20 K with Lyα (121.6 nm) Radiation Murthy S. Gudipati and Louis J. Allamandola pp 9020–9024 DOI: 10.1021/jp061416n

Issue 29

Some Quantum Chemical Aspects on Outer-Sphere Electron-Transfer Reactions: The U(V)/Fe(III)−U(VI)/Fe(II) System Ulf Wahlgren, Satoru Tsushima, and Ingmar Grenthe pp 9025–9027 DOI: 10.1021/jp062297e

A New Analysis of Molecular Orbital Wave Functions Based on Resonance Theory Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki pp 9028–9030 DOI: 10.1021/jp062528h Supporting Info

Role of Electron-Driven Proton-Transfer Processes in the Excited-State Deactivation of the Adenine−Thymine Base Pair Serhiy Perun and Andrzej L. Sobolewski, Wolfgang Domcke pp 9031–9038 DOI: 10.1021/jp061945r

Temperature Dependence of Excited-State Proton Transfer in Water Electrolyte Solutions and Water−Methanol Solutions Pavel Leiderman, Rinat Gepshtein, Anna Uritski, Liat Genosar, and Dan Huppert pp 9039–9050 DOI: 10.1021/jp061226c Supporting Info

Lithium Ion−Ketocyanine Dye Interactions in the Ground and Excited States Jayanta Kumar Basu, Mrinmoy Shannigrahi, and Sanjib Bagchi pp 9051–9056 DOI: 10.1021/jp062608l

Conformational Studies of Cyclopropylmethyl Isothiocyanate from Temperature-Dependent FT-IR Spectra of Rare Gas Solutions and Ab Initio Calculations Chao Zheng, Gamil A. Guirgis, Wouter A. Herrebout, Benjamin J. van der Veken, Charles J. Wurrey, and James R. Durig pp 9057–9070 DOI: 10.1021/jp0603740 Supporting Info

Electron Photodetachment from Aqueous Anions. 3. Dynamics of Geminate Pairs Derived from Photoexcitation of Mono- vs Polyatomic Anions Rui Lian, Dmitri A. Oulianov, Robert A. Crowell, and Ilya A. Shkrob, Xiyi Chen and Stephen E. Bradforth pp 9071–9078 DOI: 10.1021/jp0610113 Supporting Info

Temperature-Dependent Ratiometric Fluorescence from an Organic Aggregates System Jie Huang, Aidong Peng, Hongbing Fu, Ying Ma, Tianyou Zhai, and Jiannian Yao pp 9079–9083 DOI: 10.1021/jp0614749 Supporting Info

Tracking Water's Response to Structural Changes in Nafion Membranes David E. Moilanen, Ivan R. Piletic, and M. D. Fayer pp 9084–9088 DOI: 10.1021/jp0623084

Vacuum Ultraviolet Photoionization Mass Spectrometric Study of Ethylenediamine Lixia Wei, Bin Yang, Jing Wang, Chaoqun Huang, Liusi Sheng, Yunwu Zhang, and Fei Qi, Chow-Shing Lam and Wai-Kee Li pp 9089–9098 DOI: 10.1021/jp061876g

Electronic CD Study of a Helical Peptide Incorporating Z-Dehydrophenylalanine Residues: Conformation Dependence of the Simulated CD Spectra Hisatoshi Komori and Yoshihito Inai pp 9099–9107 DOI: 10.1021/jp056501u Supporting Info

Electron Impact Fragmentation of Size-Selected Krypton Clusters Christof Steinbach, Michal Fárník, and Udo Buck, Carrie A. Brindle and Kenneth C. Janda pp 9108–9115 DOI: 10.1021/jp0626061

Excited State Proton Transfer in 3-Methyl-7-Azaindole Dimer. Symmetry Control Javier Catalán, Cristina Díaz, Pilar Pérez, and José L. G. de Paz pp 9116–9122 DOI: 10.1021/jp0613788

Direct Determination of Absolute Configuration of Methyl-Substituted Phenyloxiranes: Combined Experimental and Theoretical Approach Peter Fristrup, Peter R. Lassen, Christian Johannessen, David Tanner, Per-Ola Norrby, K. J. Jalkanen, and Lars Hemmingsen pp 9123–9129 DOI: 10.1021/jp060154m Supporting Info

2-Hydroxypyridine ↔ 2-Pyridone Tautomerization: Catalytic Influence of Formic Acid Montu K. Hazra and Tapas Chakraborty pp 9130–9136 DOI: 10.1021/jp060687v Supporting Info

Revealing Successive Steps of Deprotonation of l- Phosphoserine through 13C and 31P Chemical Shielding Tensor Fingerprints Carole Gardiennet-Doucet, Xavier Assfeld, Bernard Henry, and Piotr Tekely pp 9137–9144 DOI: 10.1021/jp062184v Supporting Info

Ab Initio Investigation of the n → π* Transitions in Thiocarbonyl Dyes Denis Jacquemin, Valérie Wathelet, and Eric A. Perpète pp 9145–9152 DOI: 10.1021/jp062580d Supporting Info

Theoretical Study on the Reaction of Tropospheric Interest: Hydroxyacetone + OH. Mechanism and Kinetics Annia Galano pp 9153–9160 DOI: 10.1021/jp061705b

Uptake and UV-Photooxidation of Gas-Phase PAHs on the Surface of Atmospheric Water Films. 1. Naphthalene Jing Chen, Franz S. Ehrenhauser, Kalliat T. Valsaraj, and Mary J. Wornat pp 9161–9168 DOI: 10.1021/jp062560b

Kinetic Study of the Gas-Phase Reaction of OH with Br2 Mikhail G. Bryukov and Barry Dellinger, Vadim D. Knyazev pp 9169–9174 DOI: 10.1021/jp061038m Supporting Info

Quantum Chemical Calculations of Reduction Potentials of AnO22+/AnO2+ (An = U, Np, Pu, Am) and Fe3+/Fe2+ Couples Satoru Tsushima, Ulf Wahlgren, and Ingmar Grenthe pp 9175–9182 DOI: 10.1021/jp062295u Supporting Info

Theoretical Study on the Properties of Linear and Cyclic Amides in Gas Phase and Water Solution S. Aparicio-Martínez, K. R. Hall, and P. B. Balbuena pp 9183–9193 DOI: 10.1021/jp0611166 Supporting Info

Cluster Model for the Ionic Product of Water: Accuracy and Limitations of Common Density Functional Methods Daniel Svozil and Pavel Jungwirth pp 9194–9199 DOI: 10.1021/jp0614648

Ab Initio Study of the Ionization of the DNA Bases: Ionization Potentials and Excited States of the Cations Emilie Cauët, Dominique Dehareng, and Jacques Liévin pp 9200–9211 DOI: 10.1021/jp0617625 Supporting Info

Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory Qin Wu and Troy Van Voorhis pp 9212–9218 DOI: 10.1021/jp061848y

Solid−Gas Reaction with Adsorption as the Rate Limiting Step Rafał Wróbel and Walerian Arabczyk pp 9219–9224 DOI: 10.1021/jp061947b

Theoretical Study on the Diels−Alder Reaction between 2-Methylacrolein and Cyclopentadiene Catalyzed by a Cationic Oxazaborolidine Lewis Acid Zongxin Pi and Shuhua Li pp 9225–9230 DOI: 10.1021/jp062320w Supporting Info

Electronic Structure and Normal Vibrations of CH3(OCH2CH2)nOCH3−M+−CF3SO3- (n = 2−4, M = Li, Na, and K) Trupta V. Kaulgud, Nilesh R. Dhumal, and Shridhar P. Gejji pp 9231–9239 DOI: 10.1021/jp062431v

A Computational and Conceptual Density Functional Theory Study of the Properties of Re and Tc Tricarbonyl Complexes B. Safi, J. Mertens, F. De Proft, and P. Geerlings pp 9240–9246 DOI: 10.1021/jp062532t Supporting Info

Prediction of Low-Energy Isomers of Large Fullerenes from C132 to C160 Lei Xu, Wensheng Cai, and Xueguang Shao pp 9247–9253 DOI: 10.1021/jp057181h

Decomposition of the First-Order Reduced Density Matrix: An Isopycnic Localization Treatment Diego R. Alcoba and Roberto C. Bochicchio, Alicia Torre and Luis Lain pp 9254–9260 DOI: 10.1021/jp060593l

Proton Exchanges between Phenols and Ammonia or Amines: A Computational Study Yun-Xiang Lu, Jian-Wei Zou, Zhi-Min Jin, Yan-Hua Wang, Hua-Xin Zhang, Yong-Jun Jiang, and Qing-Sen Yu pp 9261–9266 DOI: 10.1021/jp060790k Supporting Info

Molecular Quantum Similarity of Enantiomers: Substituted Allenes Sara Janssens, Greet Boon, and Paul Geerlings pp 9267–9272 DOI: 10.1021/jp061312c

Spatial Shape of Electron Delocalization: Structure of the Laplacian of the Negative Exchange−Correlation Density Jens Geier pp 9273–9281 DOI: 10.1021/jp061498f Supporting Info

Rotationally Resolved Optical Rotation and Circular Dichroism Effects for Symmetric Top Molecules Induced by a Resonant Circularly Polarized Pumping Optical Field Ren-Hui Zheng and Wen-Mei Wei pp 9282–9291 DOI: 10.1021/jp062236g

Transients in the Oxidative and H-Atom-Induced Degradation of 1,3,5-Trithiane. Time-Resolved Studies in Aqueous Solution Klaus-Dieter Asmus, Gordon L. Hug, Krzysztof Bobrowski, Quinto G. Mulazzani, and Bronislaw Marciniak pp 9292–9300 DOI: 10.1021/jp061944z

Experimental and Computational Investigation of the Thermochemistry of the Six Isomers of Dichloroaniline Manuel A. V. Ribeiro da Silva, Luísa M. P. F. Amaral, and José R. B. Gomes pp 9301–9306 DOI: 10.1021/jp062438c Supporting Info

Issue 30

MP2 Study of Cation−(π)n−π Interactions (n = 1−4) Antonio Frontera, David Quiñonero, Carolina Garau, Antoni Costa, Pablo Ballester, and Pere M. Deyà pp 9307–9309 DOI: 10.1021/jp062176e Supporting Info

Photodissociation of Metal−Silicon Clusters: Encapsulated versus Surface-Bound Metal J. B. Jaeger, T. D. Jaeger, and M. A. Duncan pp 9310–9314 DOI: 10.1021/jp0629947

Plasma Quenching by Air during Single-Bubble Sonoluminescence David J. Flannigan and Kenneth S. Suslick pp 9315–9318 DOI: 10.1021/jp063023u Supporting Info

Photodissociation of Naphthalene Dimer Radical Cation during the Two-Color Two-Laser Flash Photolysis and Pulse Radiolysis−Laser Flash Photolysis Xichen Cai, Sachiko Tojo, Mamoru Fujitsuka, and Tetsuro Majima pp 9319–9324 DOI: 10.1021/jp062707z Supporting Info

Solvent Dependent Conformational Relaxation of cis-1,3,5-Hexatriene D. Ahmasi Harris, Michael B. Orozco, and Roseanne J. Sension pp 9325–9333 DOI: 10.1021/jp061415v

Photophysics of the Fluorescent pH Indicator BCECF Noël Boens, Wenwu Qin, and Nikola Basarić, Angel Orte, Eva M. Talavera, and Jose M. Alvarez-Pez pp 9334–9343 DOI: 10.1021/jp0615712

Infrared Laser Spectroscopy of Imidazole Complexes in Helium Nanodroplets: Monomer, Dimer, and Binary Water Complexes Myong Yong Choi and Roger E. Miller pp 9344–9351 DOI: 10.1021/jp0624146 Supporting Info

IR Spectroscopic Features of Gaseous C7H7O+ Ions: Benzylium versus Tropylium Ion Structures Barbara Chiavarino, Maria Elisa Crestoni, and Simonetta Fornarini, Otto Dopfer, Joel Lemaire and Philippe Maître pp 9352–9360 DOI: 10.1021/jp0628380

Basic Molecular Mechanisms Underlying Complex Permittivity of Water and Ice Vladimir I. Gaiduk and Derrick S. F. Crothers pp 9361–9369 DOI: 10.1021/jp0680138

Microwave Spectrum of 3-Butyne-1-thiol: Evidence for Intramolecular S−H···π Hydrogen Bonding George C. Cole, Harald Møllendal, and Jean-Claude Guillemin pp 9370–9376 DOI: 10.1021/jp062093y Supporting Info

Mass-Analyzed Threshold Ionization Study of Vinyl Chloride Cation in the First Excited Electronic State Using Vacuum Ultraviolet Radiation in the 107−102.8 nm Range Mina Lee and Myung Soo Kim pp 9377–9382 DOI: 10.1021/jp062456u

Role of the Intermolecular Vibrations in the Hydrogen Transfer Rate: The 3-Methylindole−NH3 Complex Olivier David, Claude Dedonder-Lardeux, Christophe Jouvet, and Andrzej L. Sobolewski pp 9383–9387 DOI: 10.1021/jp062950y

High Pressure Pyrolysis of Toluene. 1. Experiments and Modeling of Toluene Decomposition R. Sivaramakrishnan, Robert S. Tranter, and K. Brezinsky pp 9388–9399 DOI: 10.1021/jp060820j Supporting Info

High Pressure Pyrolysis of Toluene. 2. Modeling Benzyl Decomposition and Formation of Soot Precursors R. Sivaramakrishnan, Robert S. Tranter, and K. Brezinsky pp 9400–9404 DOI: 10.1021/jp0608224 Supporting Info

Toward a Reversible Isolation of a C20 Fullerene Inside a Tetraureacalix[4]arene Dimer. A Theoretical Study Grygoriy Dolgonos, Oleg Lukin, Marcus Elstner, Gilles H. Peslherbe, and Jerzy Leszczynski pp 9405–9410 DOI: 10.1021/jp0574201 Supporting Info

Substituent Effect on a Family of Quinones in Aprotic Solvents: An Experimental and Theoretical Approach Carlos Frontana, Álvaro Vázquez-Mayagoitia, Jorge Garza, Rubicelia Vargas, and Ignacio González pp 9411–9419 DOI: 10.1021/jp060836+

CASCSF Study on the Photochemical Transposition Reactions of Pyrazines Ming-Der Su pp 9420–9428 DOI: 10.1021/jp060995t Supporting Info

Ge3Hn- Anions (n = 0−5) and Their Neutral Analogues: A Theoretical Investigation on the Structure, Stability, and Thermochemistry Paola Antoniotti, Stefano Borocci and Felice Grandinetti pp 9429–9437 DOI: 10.1021/jp0614603 Supporting Info

Conformational Behavior of cis-2-Methoxy, cis-2-Methylthio, and cis-2-Methylselenocyclohexanol: A Theoretical and Experimental Investigation Cleverson C. Bocca, Ernani A. Basso, Barbara C. Fiorin, Claudio F. Tormena, and Francisco P. dos Santos pp 9438–9442 DOI: 10.1021/jp061502n

Theoretical Studies on the Electrocyclic Reactions of Bis(allene) and Vinylallene. Role of Allene Group Shogo Sakai pp 9443–9450 DOI: 10.1021/jp061828w Supporting Info

Protonolysis of the Hg−C Bond of Chloromethylmercury and Dimethylmercury. A DFT and QTAIM Study Boris Ni, James R. Kramer, Russell A. Bell, and Nick H. Werstiuk pp 9451–9458 DOI: 10.1021/jp061852+ Supporting Info

Stability of Highly OH-Covered C60 Fullerenes: Role of Coadsorbed O Impurities and of the Charge State of the Cage in the Formation of Carbon-Opened Structures J. G. Rodríguez-Zavala, R. A. Guirado-López pp 9459–9468 DOI: 10.1021/jp061855m

Time-Domain Calculations of the Polarized Raman Spectra, the Transient Infrared Absorption Anisotropy, and the Extent of Delocalization of the OH Stretching Mode of Liquid Water Hajime Torii pp 9469–9477 DOI: 10.1021/jp062033s

Reaction Force Analysis of the Effect of Mg(II) on the 1,3 Intramolecular Hydrogen Transfer in Thymine Elizabeth Rincón, Pablo Jaque, and Alejandro Toro-Labbé pp 9478–9485 DOI: 10.1021/jp062870u

Relativistic Density Functional Theory Study of Dioxoactinide(VI) and -(V) Complexation with Alaskaphyrin and Related Schiff-Base Macrocyclic Ligands Grigory A. Shamov and Georg Schreckenbach pp 9486–9499 DOI: 10.1021/jp063060l Supporting Info

Combined Raman Spectroscopic and Theoretical Investigation of Fundamental Vibrational Bands of Furfuryl Alcohol (2-furanmethanol) S. Barsberg and R. W. Berg pp 9500–9504 DOI: 10.1021/jp061642x

Complexes of the Proton and Its Hydrates with Carbamoylphosphine Oxide in Wet Dichloroethane Solutions Evgenii S. Stoyanov, Igor V. Smirnov, and Martin A. Fedotov pp 9505–9512 DOI: 10.1021/jp0609838

Solvent Effects on the Redox Properties of Thioethers Katarzyna Taras-Goslinska and Mats Jonsson pp 9513–9517 DOI: 10.1021/jp0623746

What Is So Special about the Sorption Behavior of Highly Fluorinated Compounds? Kai-Uwe Goss and Guido Bronner pp 9518–9522 DOI: 10.1021/jp062684o

Search for Lowest-Energy Fullerenes: C98 to C110 Nan Shao, Yi Gao, Soohaeng Yoo, Wei An and Xiao Cheng Zeng: p 9523 DOI: 10.1021/jp063746d

Issue 31

Measurement of the Thermodynamics of the Hydrated Dimer and Trimer of Sulfuric Acid D. R. Hanson and E. R. Lovejoy pp 9525–9528 DOI: 10.1021/jp062844w Supporting Info

Exploration of Basis Set Issues for Calculation of Intermolecular Interactions Elena Jakubikova, Anthony K. Rappé, and Elliot R. Bernstein pp 9529–9541 DOI: 10.1021/jp0680239

Thermodynamic Analysis of the Chemical Exchange of β−Phosphorylated Cyclic Nitroxides by Using Two-dimensional (Temperature versus Magnetic Field) Simulation of ESR Spectra: The Impact of Labile Solvent−Solute Interactions on Molecular Dynamics Antal Rockenbauer, Nóra V. Nagy, François Le Moigne, Didier Gigmes, and Paul Tordo pp 9542–9548 DOI: 10.1021/jp0612331

Dynamic Solvation in Imidazolium-Based Ionic Liquids on Short Time Scales Lindsay Sanders Headley, Prasun Mukherjee, Jared L. Anderson, Rongfang Ding, Mintu Halder, Daniel W. Armstrong, Xueyu Song, and Jacob W. Petrich pp 9549–9554 DOI: 10.1021/jp0606964

Vibrational Energy Relaxation of Polyatomic Molecules in Liquid Solution via the Linearized Semiclassical Method Being J. Ka and Eitan Geva pp 9555–9567 DOI: 10.1021/jp062363c

Quasi-classical Trajectory Calculations Analyzing the Role of Bending Mode Excitations of Methane in the Cl + CH4 Reaction J. Sansón, J. C. Corchado, C. Rangel, and J. Espinosa-García pp 9568–9574 DOI: 10.1021/jp062826e

Cation/Anion Recognition by A Partially Substituted Lower Rim Calix[4]arene Hydroxyamide, A Ditopic Receptor Angela F. Danil de Namor, Jinane K. Chaaban, and Ismail Abbas pp 9575–9584 DOI: 10.1021/jp062154s

Single Crystals of l-O-Serine Phosphate X-Irradiated at Low Temperatures: EPR, ENDOR, EIE, and DFT Studies Kjell Tage Øhman, Audun Sanderud, Eli Olaug Hole, and Einar Sagstuen pp 9585–9596 DOI: 10.1021/jp061265o

Vapor Phase near Infrared Spectroscopy of the Hydrogen Bonded Methanol−Trimethylamine Complex Daryl L. Howard and Henrik G. Kjaergaard pp 9597–9601 DOI: 10.1021/jp061547o Supporting Info

Selective Intercalation of Cs+ in the “V”-Shaped Cavity of a Bichromophoric Anion Radical: Cs+ Assisted π−s−π-Delocalization of an Electron Cheryl D. Stevenson, Matthew K. Kiesewetter, Richard C. Reiter, Vincent J. Chebny, and Rajendra Rathore pp 9602–9606 DOI: 10.1021/jp0624653

Light-Induced Electron Spin Polarization in Vanadyl Octaethylporphyrin: I. Characterization of the Excited Quartet State Yuri E. Kandrashkin, Motoko S. Asano, and Art van der Est pp 9607–9616 DOI: 10.1021/jp0620365

Light-Induced Electron Spin Polarization in Vanadyl Octaethylporphyrin: II. Dynamics of the Excited States Yuri E. Kandrashkin, Motoko S. Asano, and Art van der Est pp 9617–9626 DOI: 10.1021/jp062037x

Infrared Spectroscopy of Hydrogen-Bonded 2-Fluoropyridine−Water Clusters in Supersonic Jets Yoshinori Nibu, Ryosuke Marui, and Hiroko Shimada pp 9627–9632 DOI: 10.1021/jp061900q

Quantum Tunneling in the Midrange Vibrational Fundamentals of Tropolone Richard L. Redington and Theresa E. Redington, Robert L. Sams pp 9633–9642 DOI: 10.1021/jp062068s

Uptake of HNO3 on Hexane and Aviation Kerosene Soots Ranajit K. Talukdar, Ekaterina E. Loukhovitskaya, Olga B. Popovicheva, and A. R. Ravishankara pp 9643–9653 DOI: 10.1021/jp060556u

Mechanism of C−O Activation in Dimethoxyethane Cationic Iron Complexes Sophie Le Caër, Michel Heninger, Pascal Pernot, and Hélène Mestdagh pp 9654–9664 DOI: 10.1021/jp054202z

Chemical Composition of Secondary Organic Aerosol Formed from the Photooxidation of Isoprene Jason D. Surratt, Shane M. Murphy, Jesse H. Kroll, Nga L. Ng, Lea Hildebrandt, Armin Sorooshian, Rafal Szmigielski, Reinhilde Vermeylen, Willy Maenhaut, Magda Claeys, Richard C. Flagan, and John H. Seinfeld pp 9665–9690 DOI: 10.1021/jp061734m Supporting Info

Kinetics of Triscarbonato Uranyl Reduction by Aqueous Ferrous Iron: A Theoretical Study Matthew C. F. Wander, Sebastien Kerisit, Kevin M. Rosso, and Martin A. A. Schoonen pp 9691–9701 DOI: 10.1021/jp062325t Supporting Info

Saturated Hydrocarbon−Benzene Complexes: Theoretical Study of Cooperative CH/π Interactions Jiong Ran and Ming Wah Wong pp 9702–9709 DOI: 10.1021/jp0555403 Supporting Info

Theoretical Study of Rhenium Dinuclear Complexes: Re−Re Bonding Nature and Electronic Structure Ken Saito, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki pp 9710–9717 DOI: 10.1021/jp057558j Supporting Info

On the Gas Phase Hydrogen Bond Complexes between Formic Acid and Hydroperoxyl Radical. A Theoretical Study M. Torrent-Sucarrat and J. M. Anglada pp 9718–9726 DOI: 10.1021/jp060884u Supporting Info

Co2+ Binding Cysteine and Selenocysteine: A DFT Study Riccardo Spezia, Guewen Tournois, Thierry Cartailler, Jeanine Tortajada, and Yannick Jeanvoine pp 9727–9735 DOI: 10.1021/jp0614998 Supporting Info

EPR and DFT Studies of the Structure of Phosphinyl Radicals Complexed by a Pentacarbonyl Transition Metal Bassirou Ndiaye, Shrinivasa Bhat, Abdelaziz Jouaiti, Théo Berclaz, Gérald Bernardinelli, and Michel Geoffroy pp 9736–9742 DOI: 10.1021/jp061960w Supporting Info

Information Theoretical Approach to Single-Molecule Experimental Design and Interpretation David S. Talaga pp 9743–9757 DOI: 10.1021/jp062192b

Structure and Properties of Mnn, Mnn-, and Mnn+ Clusters (n = 3−10) G. L. Gutsev and M. D. Mochena, C. W. Bauschlicher, Jr. pp 9758–9766 DOI: 10.1021/jp062533l

Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA) Dustin S. Ho, Nathan J. DeYonker, Angela K. Wilson, and Thomas R. Cundari pp 9767–9770 DOI: 10.1021/jp062624i

Bond Length Alternation and Energy Band Gap of Polyyne Shujiang Yang and Miklos Kertesz pp 9771–9774 DOI: 10.1021/jp062701+ Supporting Info

Hydrogen Bonds in Imidazolium Ionic Liquids Kun Dong, Suojiang Zhang, Daxi Wang, and Xiaoqian Yao pp 9775–9782 DOI: 10.1021/jp054054c

Issue 32

Dissolution of Oxygen Reduction Electrocatalysts in an Acidic Environment: Density Functional Theory Study Zhihui Gu and Perla B. Balbuena pp 9783–9787 DOI: 10.1021/jp063447o Supporting Info

Properties and Reactivity of Xanthyl Radical in the Excited State Masanori Sakamoto, Xichen Cai, Mamoru Fujitsuka, and Tetsuro Majima pp 9788–9792 DOI: 10.1021/jp062118t

Analysis of Wave Packet Motion in Frequency and Time Domain: Oxazine 1 Markus Braun, Constanze Sobotta, Regina Dürr, Horst Pulvermacher, and Stephan Malkmus pp 9793–9800 DOI: 10.1021/jp057543l

An Experimental and Theoretical Study of Spin−Spin Coupling in Chlorosilanes Knut Thorshaug, Ole Swang, Ivar M. Dahl, and Anja Olafsen pp 9801–9804 DOI: 10.1021/jp060704g

Laser-Induced Fluorescence Spectra, Structure, and the Ring-Twisting and Ring-Bending Vibrations of 1,4-Benzodioxan in Its S0 and S1(π,π*) States Juan Yang, Martin Wagner, and Jaan Laane pp 9805–9815 DOI: 10.1021/jp062474b

Effect of Pressure on the Vibrational Structure of Insensitive Energetic Material 5-Nitro-2,4-dihydro-1,2,4-triazole-3-one Reiko I. Hiyoshi, Yuji Kohno, Osamu Takahashi, Jun Nakamura, Yoshitaka Yamaguchi, Shinya Matsumoto, Nagao Azuma, and Kazuyoshi Ueda pp 9816–9827 DOI: 10.1021/jp063142+ Supporting Info

Narrow-Line and Broadband Spectra of Iridium(III) Complexes in a Shpol'skii Matrix and an Amorphous Host Alfred P. Marchetti, Joseph C. Deaton, and Ralph H. Young pp 9828–9838 DOI: 10.1021/jp056225j

OH-Stretching Red Shifts in Bulky Hydrogen-Bonded Alcohols: Jet Spectroscopy and Modeling Christine Cézard, Corey A. Rice, and Martin A. Suhm pp 9839–9848 DOI: 10.1021/jp0610362

A New Approach to Explain Concentration-Dependent Changes of Isotropic Raman Line Width in the Associated Binary Mixtures Animesh K. Ojha, Sunil K. Srivastava, Ranjan K. Singh, and B. P. Asthana pp 9849–9853 DOI: 10.1021/jp061397h

Atmospheric Chemistry of Perfluorinated Aldehyde Hydrates (n-CxF2x+1CH(OH)2, x = 1, 3, 4): Hydration, Dehydration, and Kinetics and Mechanism of Cl Atom and OH Radical Initiated Oxidation M. P. Sulbaek Andersen, A. Toft, O. J. Nielsen, M. D. Hurley, T. J. Wallington, H. Chishima, K. Tonokura, S. A. Mabury, J. W. Martin, and D. A. Ellis pp 9854–9860 DOI: 10.1021/jp060404z Supporting Info

Kinetic Study of IO Radical with RO2 (R = CH3, C2H5, and CF3) Using Cavity Ring-Down Spectroscopy Shinichi Enami, Takashi Yamanaka, Satoshi Hashimoto, and Masahiro Kawasaki, Yukio Nakano and Takashi Ishiwata pp 9861–9866 DOI: 10.1021/jp0619336

Experimental Investigation of Toluene + H → Benzyl + H2 at High Temperatures Matthew A. Oehlschlaeger, David F. Davidson and Ronald K. Hanson pp 9867–9873 DOI: 10.1021/jp062567t

Formation and Decay of the Triplet Excited State of Pyridine Kazuyuki Enomoto, Jay A. LaVerne, Shu Seki, and Seiichi Tagawa pp 9874–9879 DOI: 10.1021/jp0632539

An Apparent Angle Dependence for the Nonradiative Deactivation of Excited Triplet States of Sterically Constrained, Binuclear Ruthenium(II) Bis(2,2‘:6‘,2‘ ‘-terpyridine) Complexes Andrew C. Benniston, Anthony Harriman, Peiyi Li, Pritesh V. Patel, James P. Rostron, and Craig A. Sams pp 9880–9886 DOI: 10.1021/jp061059g Supporting Info

Lone-Pair Orbital Interactions in Polythiaadamantanes Joseph E. Norton, Alejandro L. Briseno, Fred Wudl, and K. N. Houk pp 9887–9899 DOI: 10.1021/jp061385w Supporting Info

Theoretical Study on the Complete Series of Chloroanilines J. Padmanabhan, R. Parthasarathi, V. Subramanian, and P. K. Chattaraj pp 9900–9907 DOI: 10.1021/jp061436p Supporting Info

Modeling Competitive Reaction Mechanisms of Peroxynitrite Oxidation of Guanine Ning Liu, Fuqiang Ban, and Russell J. Boyd pp 9908–9914 DOI: 10.1021/jp061297b Supporting Info

On the Nature of Unrestricted Orbitals in Variational Active Space Wave Functions Gregory J. Beran, Martin Head-Gordon pp 9915–9920 DOI: 10.1021/jp061814q

Theoretical Study of Unsymmetrical Bisfullerene and Its Derivatives: C131, C129BN, and C130Si Yiying Zheng, Jingping Zhang, and Godefroid Gahungu pp 9921–9926 DOI: 10.1021/jp0570519 Supporting Info

Fermi Resonances of Borohydrides in a Crystalline Environment of Alkali Metals Philippe Carbonnière and Hans Hagemann pp 9927–9933 DOI: 10.1021/jp062091d

Quantum Mechanical Analysis of 1,2-Ethanediol Conformational Energetics and Hydrogen Bonding Olgun Guvench and Alexander D. MacKerell, Jr. pp 9934–9939 DOI: 10.1021/jp0623241

Aryl Sulfoxide Radical Cations. Generation, Spectral Properties, and Theoretical Calculations Enrico Baciocchi, Tiziana Del Giacco, Maria Francesca Gerini, and Osvaldo Lanzalunga pp 9940–9948 DOI: 10.1021/jp0624350 Supporting Info

Effect of Ring Substitution on the S−H Bond Dissociation Enthalpies of Thiophenols. An Experimental and Computational Study Peter Mulder, Olga Mozenson, Shuqiong Lin, Carlos E. S. Bernardes, Manuel E. Minas da Piedade, Ana Filipa L. O. M. Santos, Manuel A. V. Ribeiro da Silva, Gino A. DiLabio, Hans-Gert Korth, and K. U. Ingold pp 9949–9958 DOI: 10.1021/jp062781h Supporting Info

An ab Initio Study of 15N−11B Spin−Spin Coupling Constants for Borazine and Selected Derivatives Janet E. Del Bene, José Elguero, Ibon Alkorta, Manuel Yáñez, and Otilia Mó pp 9959–9966 DOI: 10.1021/jp0628737 Supporting Info

Linear and Nonlinear Optical Response of Aromatic Amino Acids: A Time-Dependent Density Functional Investigation J. Guthmuller and D. Simon pp 9967–9973 DOI: 10.1021/jp063053x

Three-Center−Two-Electron and Four-Center−Four-Electron Bonds. A Study by Electron Charge Density over the Structure of Methonium Cations Nora B. Okulik, Nélida M. Peruchena, and Alicia H. Jubert pp 9974–9982 DOI: 10.1021/jp063709m

Issue 33

Explicit Dynamical Electron−Proton Correlation in the Nuclear−Electronic Orbital Framework Chet Swalina, Michael V. Pak, Arindam Chakraborty, and Sharon Hammes-Schiffer pp 9983–9987 DOI: 10.1021/jp0634297

Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual Fluorescence Anatolio Pigliucci, Peter Nikolov, Abdul Rehaman, Laura Gagliardi, Christopher J. Cramer, and Eric Vauthey pp 9988–9994 DOI: 10.1021/jp063214x

Relative Energy and Structural Differences of Axial and Equatorial 1-Fluoro-1-silacyclohexane Laura B. Favero, Biagio Velino, Walther Caminati, Ingvar Árnason, and Ágúst Kvaran pp 9995–9999 DOI: 10.1021/jp061583n Supporting Info

Vibronic Structure in the S1−S0 Transition of Jet-Cooled Dibenzofuran Masaaki Baba and Koichi Mori, Michiru Yamawaki, Kumi Akita, Masahide Ito, and Shunji Kasahara, Takaya Yamanaka pp 10000–10005 DOI: 10.1021/jp060563i

Asymmetric Top Rotors in Electric Fields. II. Influence of Internal Torsions in Molecular Beam Deflection Experiments R. Antoine, M. Abd El Rahim, M. Broyer, D. Rayane, and Ph. Dugourd pp 10006–10011 DOI: 10.1021/jp0614345

Emission Spectra and Electronic Energy Levels of the Rotational Isomers of Pyridinecarboxaldehyde Vapors Takao Itoh pp 10012–10017 DOI: 10.1021/jp068043a

Theoretical and Experimental Analysis of Ammonia Ionic Clusters Produced by 252Cf Fragment Impact on an NH3 Ice Target F. A. Fernandez-Lima, C. R. Ponciano, M. A. Chaer Nascimento, and E. F. da Silveira pp 10018–10024 DOI: 10.1021/jp0619944

Amine−Hydrogen Halide Complexes: Experimental Electric Dipole Moments and a Theoretical Decomposition of Dipole Moments and Binding Energies Carolyn S. Brauer, Matthew B. Craddock, Jacob Kilian, Erik M. Grumstrup, M. Christopher Orilall, Yirong Mo, Jiali Gao, and Kenneth R. Leopold pp 10025–10034 DOI: 10.1021/jp062101a Supporting Info

Infrared Spectra of M(OH)1,2,3 (M = Mn, Fe, Co, Ni) Molecules in Solid Argon and the Character of First Row Transition Metal Hydroxide Bonding Xuefeng Wang and Lester Andrews pp 10035–10045 DOI: 10.1021/jp0624698 Supporting Info

Infrared Spectra and Intensities of the H2O and N2 Complexes in the Range of the ν1- and ν3-Bands of Water Susumu Kuma, Mikhail N. Slipchenko, Kirill E. Kuyanov, Takamasa Momose, and Andrey F. Vilesov pp 10046–10052 DOI: 10.1021/jp0624754

SAC and SAC−CI Calculations of Excitation and Circular Dichroism Spectra of Straight-Chain and Cyclic Dichalcogens Junji Seino, Yasushi Honda, and Masahiko Hada, Hiroshi Nakatsuji pp 10053–10062 DOI: 10.1021/jp0627271

Infrared Spectra of the CH3−MX, CH2=MHX, and CHMH2X- Complexes Formed by Reaction of Methyl Halides with Laser-ablated Group 5 Metal Atoms Han-Gook Cho and Lester Andrews pp 10063–10077 DOI: 10.1021/jp0629644

Relativistic DFT Studies of Dehydrogenation of Methane by Pt Cationic Clusters: Cooperative Effect of Bimetallic Clusters Fei Xia and Zexing Cao pp 10078–10083 DOI: 10.1021/jp062544e

Solid-State 25Mg NMR Spectroscopic and Computational Studies of Organic Compounds. Square-Pyramidal Magnesium(II) Ions in Aqua(magnesium) Phthalocyanine and Chlorophyll a Alan Wong, Ramsey Ida, Xin Mo, Zhehong Gan, Jennifer Poh, and Gang Wu pp 10084–10090 DOI: 10.1021/jp061350w Supporting Info

DFT and Experimental Examination of the Oxidation/Reduction of a Thiol-Substituted Carotenoid with Gold versus Glassy Carbon Electrodes Yunlong Gao, A. Ligia Focsan, Yuan Yuan Li, and Lowell D. Kispert pp 10091–10097 DOI: 10.1021/jp0623239

Oligothiophene Catenanes and Knots: A Theoretical Study Serguei Fomine and Patricia Guadarrama pp 10098–10105 DOI: 10.1021/jp063065i

Topology of Charge Density of Flucytosine and Related Molecules and Characteristics of their Bond Charge Distributions Juan Murgich, Héctor J. Franco, and Gioconda San-Blas pp 10106–10115 DOI: 10.1021/jp061007r

The Heats of Formation of Diazene, Hydrazine, N2H3+, N2H5+, N2H, and N2H3 and the Methyl Derivatives CH3NNH, CH3NNCH3, and CH3HNNHCH3 Myrna H. Matus, Anthony J. Arduengo, III, and David A. Dixon pp 10116–10121 DOI: 10.1021/jp061854u Supporting Info

Polar Effects and Structural Variation in 4-Substituted 1-Phenylbicyclo[2.2.2]octane Derivatives: A Quantum Chemical Study Anna Rita Campanelli, Aldo Domenicano, and Fabio Ramondo pp 10122–10129 DOI: 10.1021/jp0621979 Supporting Info

A Computational Study on the Kinetics and Mechanism for the Unimolecular Decomposition of o-Nitrotoluene S. C. Chen, S. C. Xu, E. Diau, and M. C. Lin pp 10130–10134 DOI: 10.1021/jp0623591 Supporting Info

Clar's Sextet Rule Is a Consequence of the σ-Electron Framework Zvonimir B. Maksić, Danijela Barić, and Thomas Müller pp 10135–10147 DOI: 10.1021/jp062917b Supporting Info

A Computational Study on π and σ Modes of Metal Ion Binding to Heteroaromatics (CH)5-mXm and (CH)6-mXm (X = N and P): Contrasting Preferences Between Nitrogen- and Phosphorous-Substituted Rings Dolly Vijay and G. Narahari Sastry pp 10148–10154 DOI: 10.1021/jp062448d Supporting Info

Theoretical Determination of the Rate Constant for OH Hydrogen Abstraction from Toluene Víctor H. Uc, J. Raúl Alvarez-Idaboy, Annia Galano, Isidoro García-Cruz, and Annik Vivier-Bunge pp 10155–10162 DOI: 10.1021/jp062775l Supporting Info

Magnitude and Directionality of the Interaction Energy of the Aliphatic CH/π Interaction: Significant Difference from Hydrogen Bond Seiji Tsuzuki, Kazumasa Honda, Tadafumi Uchimaru, Masuhiro Mikami, and Asuka Fujii pp 10163–10168 DOI: 10.1021/jp064206j Supporting Info

Issue 34

Pb122-: Plumbaspherene Li-Feng Cui, Xin Huang, Lei-Ming Wang, Jun Li, and Lai-Sheng Wang pp 10169–10172 DOI: 10.1021/jp063617x

Generation and Decay Dynamics of Triplet Excitons in Alq3 Thin Films under High-Density Excitation Conditions Sadayuki Watanabe, Akihiro Furube, and Ryuzi Katoh pp 10173–10178 DOI: 10.1021/jp0618227

Field-Induced Alignment of Oxygen and Nitrogen by Intense Femtosecond Laser Pulses Juan Huang, Chengyin Wu, Nan Xu, Qingqing Liang, Zhifeng Wu, Hong Yang, and Qihuang Gong pp 10179–10184 DOI: 10.1021/jp062391v

Photoinduced Electron Transfer from Tetrasulfonated Porphyrin to Benzoquinone Revisited. The Structural Volume-Normalized Entropy Change Correlates with Marcus Reorganization Energy Gabriel O. Andrés, Víctor Martínez-Junza, Luis Crovetto, and Silvia E. Braslavsky pp 10185–10190 DOI: 10.1021/jp062579e Supporting Info

Intermolecular Association of Tetrahydrofuran-2-carboxylic Acid in Solution: A Vibrational Circular Dichroism Study Tom Kuppens, Wouter Herrebout, Benjamin van der Veken, and Patrick Bultinck pp 10191–10200 DOI: 10.1021/jp0608980 Supporting Info

S-(Fluoroformyl)O-(Trifluoroacetyl) Thioperoxide, FC(O)S−OC(O)CF3: Gas-Phase Structure and Conformational Properties Sonia E. Ulic, Areti Kosma, Carlos O. Della Vedova, Helge Willner, and Heinz Oberhammer pp 10201–10205 DOI: 10.1021/jp0612984

Reactions of Cerium Atoms and Dicerium Molecules with CO: Formation of Cerium Carbonyls and Photoconversion to CO-Activated Insertion Molecules Mingfei Zhou, Xi Jin, and Jun Li pp 10206–10211 DOI: 10.1021/jp062073w

Rydberg Fingerprint Spectroscopy of Hot Molecules: Structural Dispersion in Flexible Hydrocarbons Michael P. Minitti, Job D. Cardoza, and Peter M. Weber pp 10212–10218 DOI: 10.1021/jp062539a

Temporary Anion States and Dissociative Electron Attachment in Diphenyl Disulfide Alberto Modelli and Derek Jones pp 10219–10224 DOI: 10.1021/jp0628683

Structures and Bonding Nature of Small Monoligated Copper Clusters (HCN−Cun, n = 1−3) through High-Resolution Infrared Spectroscopy and Theory Paul L. Stiles and Roger E. Miller pp 10225–10235 DOI: 10.1021/jp063187a

UV-Induced Oxo → Hydroxy Unimolecular Proton-Transfer Reactions in Hypoxanthine Anna Gerega, Leszek Lapinski, Maciej J. Nowak, and Hanna Rostkowska pp 10236–10244 DOI: 10.1021/jp063533o Supporting Info

Influence of Intramolecular Hydrogen Bond Strength on OH-Stretching Overtones Daryl L. Howard and Henrik G. Kjaergaard pp 10245–10250 DOI: 10.1021/jp063631+ Supporting Info

On the Location of Conical Intersections in CH2BrCl Using MS-CASPT2 Methods Tamás Rozgonyi, Leticia González pp 10251–10259 DOI: 10.1021/jp057199s

Ab Initio Study of the Spectroscopy of CH3N and CH3CH2N Chun-Yuan Hou, Hong-Xing Zhang, and Chia-chung Sun pp 10260–10266 DOI: 10.1021/jp060528b Supporting Info

Methanol−Water Mixtures: A Microsolvation Study Using the Effective Fragment Potential Method Ivana Adamovic and Mark S. Gordon pp 10267–10273 DOI: 10.1021/jp060607n Supporting Info

Stable Tin (n = 2−15) Clusters and Their Geometries: DFT Calculations Martin Salazar-Villanueva, Pedro H. Hernández Tejeda, Umapada Pal, Jose F. Rivas-Silva, Jose I. Rodríguez Mora, and Jorge A. Ascencio pp 10274–10278 DOI: 10.1021/jp061332e Supporting Info

Theoretical Study of Dihydrogen Bonds between (XH)2, X = Li, Na, BeH, and MgH, and Weak Hydrogen Bond Donors (HCN, HNC, and HCCH) Ibon Alkorta, Krzysztof Zborowski, and Jose Elguero, Mohammad Solimannejad pp 10279–10286 DOI: 10.1021/jp061481x Supporting Info

Thermosolvatochromism of Betaine Dyes Revisited: Theoretical Calculations of the Concentrations of Alcohol−Water Hydrogen-bonded Species and Application to Solvation in Aqueous Alcohols Erick L. Bastos, Priscilla L. Silva, and Omar A. El Seoud pp 10287–10295 DOI: 10.1021/jp062250t Supporting Info

Properties of the Halogen−Hydride Interaction: An ab Initio and “Atoms in Molecules” Analysis Paweł Lipkowski, Sławomir J. Grabowski, and Jerzy Leszczynski pp 10296–10302 DOI: 10.1021/jp062289y

Ab Initio Study of the Isomeric Equilibrium of the HCN···H2O and H2O···HCN Hydrogen-Bonded Clusters T. Malaspina, E. E. Fileti, J. M. Riveros, and S. Canuto pp 10303–10308 DOI: 10.1021/jp062780p

Quantum Chemical Characterization of the Vertical Electron Affinities of Didehydroquinolinium and Didehydroisoquinolinium Cations John J. Nash and Hilkka I. Kenttämaa, Christopher J. Cramer pp 10309–10315 DOI: 10.1021/jp062857+ Supporting Info

Effect of Side Chains on Competing Pathways for β-Scission Reactions of Peptide-Backbone Alkoxyl Radicals Geoffrey P. F. Wood, Christopher J. Easton, Arvi Rauk, Michael J. Davies, and Leo Radom pp 10316–10323 DOI: 10.1021/jp062916j Supporting Info

Electronic Spectra of Linear Isoelectronic Clusters C2n+1S and C2n+1Cl+ (n = 0−4): An ab Initio Study Jinglai Zhang, Wenpeng Wu, Lianbin Wang, Xing Chen, and Zexing Cao pp 10324–10329 DOI: 10.1021/jp063109n

Theoretical Study of Two-Photon Absorption in Donor−Acceptor Chromophores Tetraalkylammonium Halide/Carbon Tetrabromide Juan Shen, Wen-Dan Cheng, Dong-Sheng Wu, You-Zhao Lan, Fei-Fei Li, Shu-Ping Huang, Hao Zhang, and Ya-Jing Gong pp 10330–10335 DOI: 10.1021/jp063108v

Computational Study of the Reaction of Chlorinated Vinyl Radical with Molecular Oxygen (C2Cl3 + O2) Huan Wang, Jicun Li, Xinli Song, Yuzhen Li, Hua Hou, Baoshan Wang, Hongmei Su, and Fanao Kong pp 10336–10344 DOI: 10.1021/jp0633345

Potential Energy Surface for the Benzene Dimer and Perturbational Analysis of π−π Interactions Rafał Podeszwa, Robert Bukowski, and Krzysztof Szalewicz pp 10345–10354 DOI: 10.1021/jp064095o Supporting Info

Solvent Effects on the Redox Properties of Cu Complexes Used as Mediators in Atom Transfer Radical Polymerization Géraldine Coullerez, Eva Malmström, and Mats Jonsson pp 10355–10360 DOI: 10.1021/jp057191i

Complex and Chaotic Oscillations in a Model for the Catalytic Hydrogen Peroxide Decomposition under Open Reactor Conditions Guy Schmitz, Ljiljana Kolar-Anić and Slobodan Anić, Tomislav Grozdić, Vladana Vukojević pp 10361–10368 DOI: 10.1021/jp063519b

Quantitative Determination of 1Σg+ and 1Δg Singlet Oxygen in Solvents of Very Different Polarity. General Energy Gap Law for Rate Constants of Electronic Energy Transfer to and from O2 in the Absence of Charge-Transfer Interactions Reinhard Schmidt: p 10369 DOI: 10.1021/jp064394d

Testing the Core/Shell Model of Nanoconfined Water in Reverse Micelles Using Linear and Nonlinear IR Spectroscopy Ivan R. Piletic, David E. Moilanen, D. B. Spry, Nancy E. Levinger, and M. D. Fayer: p 10369 DOI: 10.1021/jp068076q

Issue 35

Photophysical Properties of Near-Infrared-Emitting Ln(III) Complexes with 1-(9-Anthryl)-4,4,4-trifluoro-1,3-butandione (Ln = Nd and Er) Min-Kook Nah, Hyung-Gook Cho, Hyun-Jung Kwon, Yeong-Joon Kim, Changmoon Park, Hwan Kyu Kim, and Jun-Gill Kang pp 10371–10374 DOI: 10.1021/jp061959x

Quasi-Classical Trajectory Calculations Analyzing the Reactivity and Dynamics of Asymmetric Stretch Mode Excitations of Methane in the H + CH4 Reaction Cipriano Rangel, José C. Corchado, and Joaquín Espinosa-García pp 10375–10383 DOI: 10.1021/jp063118w

Dynamics in Supercooled Ionic Organic Liquids and Mode Coupling Theory Analysis Jie Li, Irene Wang, Kendall Fruchey, and Michael D. Fayer pp 10384–10391 DOI: 10.1021/jp0637476

Gas-Phase Acidities and O−H Bond Dissociation Enthalpies of Phenol, 3-Methylphenol, 2,4,6-Trimethylphenol, and Ethanoic Acid Laurence A. Angel and Kent M. Ervin pp 10392–10403 DOI: 10.1021/jp0627426 Supporting Info

Electronic Absorption Spectra of the Protonated Polyacetylenes H2CnH+ (n = 4, 6, 8) in Neon Matrixes Anton Batalov, Jan Fulara, Ivan Shnitko, and John P. Maier pp 10404–10408 DOI: 10.1021/jp062657y

Contrasting Products in the Reactions of Cr, Mo, and W Atoms with H2O2: Argon Matrix Infrared Spectra and Theoretical Calculations Xuefeng Wang and Lester Andrews pp 10409–10418 DOI: 10.1021/jp063024m

Reactions of Group 3 Transition Metal Atoms with CS2 and OCS: Matrix Isolation Infrared Spectra and Density-Functional Calculations of SMCS, SM-(η2-CS), SMCO, and SM-(η2-CO) in Solid Argon Alexander B. Baker and Lester Andrews pp 10419–10426 DOI: 10.1021/jp063090o

Thermal Lens Spectroscopy in Cryogenic Solutions: Analysis and Comparison of Intensities in CH4−N2 and CH4−Ar Liquid Solutions Alfredo Lopez-Calvo and Carlos E. Manzanares pp 10427–10434 DOI: 10.1021/jp0631275

On the Reactive Uptake of Gaseous Compounds by Organic-Coated Aqueous Aerosols: Theoretical Analysis and Application to the Heterogeneous Hydrolysis of N2O5 Tatu Anttila, Astrid Kiendler-Scharr, Ralf Tillmann, and Thomas F. Mentel pp 10435–10443 DOI: 10.1021/jp062403c

Measurement of Effective Knudsen Diffusion Coefficients for Powder Beds Used in Heterogeneous Uptake Experiments James E. Boulter and Jochen Marschall pp 10444–10455 DOI: 10.1021/jp062866i

Br2 Production from the Heterogeneous Reaction of Gas-Phase OH with Aqueous Salt Solutions: Impacts of Acidity, Halide Concentration, and Organic Surfactants Elizabeth K. Frinak and Jonathan P. D. Abbatt pp 10456–10464 DOI: 10.1021/jp063165o

Pointers toward the Occurrence of C−F···F−C Interaction: Experimental Charge Density Analysis of 1-(4-Fluorophenyl)-3,6,6-trimethyl-2-phenyl-1,5,6,7-tetrahydro-4H-indol-4-one and 1-(4-Fluorophenyl)-6-methoxy-2-phenyl-1,2,3,4-tetrahydroisoquinoline Deepak Chopra, T. S. Cameron, Joseph D. Ferrara, and Tayur N. Guru Row pp 10465–10477 DOI: 10.1021/jp0625309 Supporting Info

Assessment of Density Functionals for π Systems: Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases Yan Zhao and Donald G. Truhlar pp 10478–10486 DOI: 10.1021/jp0630626

Structure, Vibrational Spectrum, and Ring Puckering Barrier of Cyclobutane Thomas A. Blake, Sotiris S. Xantheas pp 10487–10494 DOI: 10.1021/jp062472r

Computational Studies on Stable Triplet States of Heteroacetylenes and the Effects of Halogen Substituents Mu-Jeng Cheng, Hsin-Mei Cheng and San-Yan Chu pp 10495–10500 DOI: 10.1021/jp0573137 Supporting Info

Interaction Energy of a Water Molecule with a Single-Layer Graphitic Surface Modeled by Hydrogen- and Fluorine-Terminated Clusters I. Wayan Sudiarta and D. J. Wallace Geldart pp 10501–10506 DOI: 10.1021/jp060554+

Characteristics of Multiple N,O Bonds Ian Love pp 10507–10512 DOI: 10.1021/jp062482s

Minimum-Error Method for Scattering Problems in Quantum Mechanics: Two Stable and Efficient Implementations Burcin Temel, Greg Mills, and Horia Metiu pp 10513–10520 DOI: 10.1021/jp0629691

Computational Study of Pharmacophores: β-Lactams Igor Novak, Pei Juan Chua pp 10521–10524 DOI: 10.1021/jp063162b Supporting Info

Issue 36

Density Functional Theory Prediction of Enhanced Photomagnetic Properties of Nitronyl Nitroxide and Imino Nitroxide Diradicals with Substituded Dihydropyrene Couplers Md. Ehesan Ali and Sambhu N. Datta pp 10525–10527 DOI: 10.1021/jp064913c Supporting Info

Master Equation Methods in Gas Phase Chemical Kinetics James A. Miller, Stephen J. Klippenstein pp 10528–10544 DOI: 10.1021/jp062693x

Study of the Complexation of Fisetin with Cyclodextrins Mariana R. Guzzo, Miriam Uemi, Paulo M. Donate, Sofia Nikolaou, Antonio Eduardo H. Machado, and Laura T. Okano pp 10545–10551 DOI: 10.1021/jp0613337 Supporting Info

Effect of Temperature and Concentration on the Structure of sec-Butyl Alcohol and Isobutyl Alcohol/Water Mixtures: Near-Infrared Spectroscopic Study Dagmara Wojtków and Mirosław A. Czarnecki pp 10552–10557 DOI: 10.1021/jp062307b

Control Goal Selection through Anticorrelation Analysis in the Detection Space Huyen T. Tran, Dmitri A. Romanov, and Robert J. Levis pp 10558–10563 DOI: 10.1021/jp062570c

Calculation of Vibrational Spectra of Linear Tetrapyrroles. 4. Methine Bridge C−H Out-of-Plane Modes Maria Andrea Mroginski, Daniel Horacio Murgida, and Peter Hildebrandt pp 10564–10574 DOI: 10.1021/jp063128x Supporting Info

Reactions of Early Lanthanide Metal Atoms (Nd, Sm, Eu) with Water Molecules. A Matrix Isolation Infrared Spectroscopic and Theoretical Study Jia Xu and Mingfei Zhou pp 10575–10582 DOI: 10.1021/jp063776g Supporting Info

Origin of the Attraction in Aliphatic C−H/π Interactions: Infrared Spectroscopic and Theoretical Characterization of Gas-Phase Clusters of Aromatics with Methane So-ichi Morita, Asuka Fujii, Naohiko Mikami, and Seiji Tsuzuki pp 10583–10590 DOI: 10.1021/jp064297k

Insights into the Mechanism of BN Generation via Boron Triazide Precursor: Theoretical Study Fengyi Liu, Lingpeng Meng, Zheng Sun, and Shijun Zheng pp 10591–10600 DOI: 10.1021/jp062484c Supporting Info

Solvent and Pressure Effects on Quenching by Oxygen of 9,10-Dimethylanthracene Fluorescence in Liquid n-Alkanes: A Study on Solvent Cage Effects Masami Okamoto and Fujio Tanaka pp 10601–10606 DOI: 10.1021/jp062517o

Reactions of Methyl Fluoride with Atomic Transition-Metal and Main-Group Cations: Gas-Phase Room-Temperature Kinetics and Periodicities in Reactivity Xiang Zhao, Gregory K. Koyanagi, and Diethard K. Bohme pp 10607–10618 DOI: 10.1021/jp062625a

A New Approach to Determining Gas-Particle Reaction Probabilities and Application to the Heterogeneous Reaction of Deliquesced Sodium Chloride Particles with Gas-Phase Hydroxyl Radicals Alexander Laskin, Hai Wang, William H. Robertson, James P. Cowin, Michael J. Ezell, and Barbara J. Finlayson-Pitts pp 10619–10627 DOI: 10.1021/jp063263+

Rise in the pH of an Unfrozen Solution in Ice Due to the Presence of NaCl and Promotion of Decomposition of Gallic Acids Owing to a Change in the pH Norimichi Takenaka, Masayuki Tanaka, Kenji Okitsu, and Hiroshi Bandow pp 10628–10632 DOI: 10.1021/jp0634095

Structure of the Boronic Acid Dimer and the Relative Stabilities of Its Conformers Joseph D. Larkin, Krishna L. Bhat, George D. Markham, Bernard R. Brooks, Henry F. Schaefer III, and Charles W. Bock pp 10633–10642 DOI: 10.1021/jp062407h Supporting Info

Theoretical Studies on the Low-Lying Electronic States of the HSO Neutral Radical and Its Cation Bu-Tong Li, Zi-Zhang Wei, Hong-Xing Zhang, and Chia-chung Sun pp 10643–10650 DOI: 10.1021/jp063003s

Comment on the Paper “On the Limits of Highest-Occupied Molecular Orbital Driven Reactions: The Frontier Effective-for-Reaction Molecular Orbital Concept” Zvonimir B. Maksić and Robert Vianello pp 10651–10652 DOI: 10.1021/jp061030c

Reply to “Comment on the Paper ‘On the Limits of Highest-Occupied Molecular Orbital Driven Reactions: The Frontier Effective-for-Reaction Molecular Orbital Concept'” Rodrigo R. da Silva, Teodorico C. Ramalho, Joana M. Santos, and J. Daniel Figueroa-Villar pp 10653–10654 DOI: 10.1021/jp068065x

Issue 37

Reorganization of The Journal of Physical Chemistry George C. Schatz p 10655 DOI: 10.1021/jp068067h

High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene Dimers Mutasem Omar Sinnokrot and C. David Sherrill pp 10656–10668 DOI: 10.1021/jp0610416

Time-Resolved Infrared Absorption Study of Cyclopentadienyl Manganese Tricarbonyl Derivatives: Chelation of Pendant Sulfides in Acetonitrile Tung T. To and Edwin J. Heilweil, Theodore J. Burkey pp 10669–10673 DOI: 10.1021/jp057360z

Stochastic Approach to Data Analysis in Fluorescence Correlation Spectroscopy Ramachandra Rao, Rajesh Langoju, Michael Gösch, Per Rigler, Alexandre Serov, and Theo Lasser pp 10674–10682 DOI: 10.1021/jp055763t

Photoluminescence Electron-Transfer Quenching of Rhenium(I) Rectangles with Amines P. Thanasekaran, Rong-Tang Liao, Bala. Manimaran, Yen-Hsiang Liu, Pi-Tai Chou, S. Rajagopal, and Kuang-Lieh Lu pp 10683–10689 DOI: 10.1021/jp060391p Supporting Info

Crystal Structure, Spectroscopic, and Theoretical Investigations of Excited-State Proton Transfer in the Doubly Hydrogen-Bonded Dimer of 2-Butylamino-6-methyl-4-nitropyridine N-Oxide Anna Szemik-Hojniak, Irena Deperasiñska, Lucjan Jerzykiewicz, Piotr Sobota, Marek Hojniak, Aniela Puszko, Natalia Haraszkiewicz, Gert van der Zwan, and Patrice Jacques pp 10690–10698 DOI: 10.1021/jp062405x

Unimolecular Decomposition of Chemically Activated Pentatetraene (H2CCCCCH2) Intermediates: A Crossed Beams Study of Dicarbon Molecule Reactions with Allene Ying Guo, Xibin Gu, Fangtong Zhang, Alexander M. Mebel, and Ralf I. Kaiser pp 10699–10707 DOI: 10.1021/jp062447l

Effects of Localized Triplet Exciton on Reactivity of Photoinduced ω-Bond Dissociation in Naphthyl Phenyl Ketones Having π,π* Lowest Triplet (T1) States Studied by Laser Flash Photolysis Minoru Yamaji, Michiyo Ogasawara, Susumu Inomata, Satoru Nakajima, Shozo Tero-Kubota, Seiji Tobita, and Bronislaw Marciniak pp 10708–10714 DOI: 10.1021/jp062671a Supporting Info

Product Angular Distribution for the H + CD4 → HD + CD3 Reaction C. Rangel, J. Sansón, J. C. Corchado, and J. Espinosa-Garcia, G. Nyman pp 10715–10719 DOI: 10.1021/jp063298+

Enhancement of Sonochemical Reaction Rate by Addition of Micrometer-Sized Air Bubbles Toru Tuziuti, Kyuichi Yasui, Teruyuki Kozuka, Atsuya Towata, and Yasuo Iida pp 10720–10724 DOI: 10.1021/jp063373g

Assessing the Roles of the Constituents of Ionic Liquids in Dynamic Solvation: Comparison of an Ionic Liquid in Micellar and Bulk Form Prasun Mukherjee, Jeffrey A. Crank, Mintu Halder, Daniel W. Armstrong, and Jacob W. Petrich pp 10725–10730 DOI: 10.1021/jp063433i

Intense Photoluminescence from Mixed Solutions of C70 and Palladium Octaethylporphyrin: A Supramolecular Heavy Atom Effect Dmitri A. Tsyboulski, Sergei M. Bachilo, and R. Bruce Weisman pp 10731–10736 DOI: 10.1021/jp0638890

Photoelectron Spectroscopy of Free Multiply Charged Keggin Anions α-[PM12O40]3- (M = Mo, W) in the Gas Phase Tom Waters, Xin Huang, Xue-Bin Wang, Hin-Koon Woo, Richard A. J. O'Hair, Anthony G. Wedd, and Lai-Sheng Wang pp 10737–10741 DOI: 10.1021/jp063594m

Methyl 3-Methyl-2H-azirine-2-carboxylate Photochemistry Studied by Matrix-isolation FTIR and DFT Calculations Agnieszka Kaczor, Andrea Gómez-Zavaglia, Ana L. Cardoso, Teresa M. V. D. Pinho e Melo, and Rui Fausto pp 10742–10749 DOI: 10.1021/jp064049o Supporting Info

The π−π Stacked Geometries and Association Thermodynamics of Quinacridone Derivatives Studied by 1H NMR Hui Sun, Kaiqi Ye, Chunyu Wang, Haiyan Qi, Fei Li, and Yue Wang pp 10750–10756 DOI: 10.1021/jp057232a

Ultrafast Excited State Dynamics of Modified Phthalocyanines: p-HPcZn and p-HPcCo Yongli Yan, Shan Lu, Bo Li, Rongyi Zhu, Jiahong Zhou, Shaohua Wei, and Shixiong Qian pp 10757–10762 DOI: 10.1021/jp0618779

Metal- and Ligation-Dependent Fragmentation of [M(1,10-Phenanthroline)1,2,3]2+ Cations with M = Mn, Fe, Co, Ni, Cu, and Zn: Comparison between the Gas Phase and Solution Janna Anichina, Xiang Zhao, and Diethard K. Bohme pp 10763–10769 DOI: 10.1021/jp0624707

Novel Method for the Measurement of Xenon Gas Solubility Using 129Xe NMR Spectroscopy Nicolas Segebarth, Lhoucine Aïtjeddig, Emanuela Locci, Kristin Bartik, and Michel Luhmer pp 10770–10776 DOI: 10.1021/jp062679k Supporting Info

Matrix Isolation Infrared Spectroscopic and Theoretical Study of NgMO (Ng = Ar, Kr, Xe; M = Cr, Mn, Fe, Co, Ni) Complexes Yanying Zhao, Yu Gong, and Mingfei Zhou pp 10777–10782 DOI: 10.1021/jp064100o

Gas-Phase Reactions of Brominated Diphenyl Ethers with OH Radicals Jonathan D. Raff and Ronald A. Hites pp 10783–10792 DOI: 10.1021/jp0630222

Infrared Spectroscopy of Solid Hydrogen Sulfide and Deuterium Sulfide Kristin Fathe, Jennifer S. Holt, Susan P. Oxley, and Christopher J. Pursell pp 10793–10798 DOI: 10.1021/jp0634104

Electron Correlation Effects in the Fe Dimer Georg Rollmann, Heike C. Herper, and Peter Entel pp 10799–10804 DOI: 10.1021/jp061794s

Theoretical Investigation of Hydrogen Bonds between CO and HNF2, H2NF, and HNO An Yong Li pp 10805–10816 DOI: 10.1021/jp062291p

Competition between Nonclassical Hydrogen-Bonded Acceptor Sites in Complexes of Neutral AH2 Radicals (A = B, Al, and Ga): A Theoretical Investigation Mohammad Solimannejad, Ibon Alkorta pp 10817–10821 DOI: 10.1021/jp062620d Supporting Info

Aliphatic C−H/π Interactions: Methane−Benzene, Methane−Phenol, and Methane−Indole Complexes Ashley L. Ringer, Michelle S. Figgs, Mutasem O. Sinnokrot, and C. David Sherrill pp 10822–10828 DOI: 10.1021/jp062740l Supporting Info

Raman Spectroscopic Study on the Hydration Structures of Tetraethylammonium Cation in Water Takahiro Takekiyo and Yukihiro Yoshimura pp 10829–10833 DOI: 10.1021/jp062911m

Theoretical Study of the Ar−, Kr−, and Xe−CH4, −CF4 Intermolecular Potential-Energy Surfaces William A. Alexander and Diego Troya pp 10834–10843 DOI: 10.1021/jp063398f

Theoretical Nitrogen NMR Chemical Shifts in Octahedral Boron Nitride Cages Verónica Barone, Andrew Koller, and Gustavo E. Scuseria pp 10844–10847 DOI: 10.1021/jp063792d

Relationship between the Charge Distribution and Dipole Moment Functions of CO and the Related Molecules CS, SiO, and SiS James F. Harrison pp 10848–10857 DOI: 10.1021/jp058279z

Inherent Structures of Crystalline Tetracene Raffaele Guido Della Valle, Elisabetta Venuti, and Aldo Brillante, Alberto Girlando pp 10858–10862 DOI: 10.1021/jp0611020

Quantum Chemical Investigation of Low-Temperature Intramolecular Hydrogen Transfer Reactions of Hydrocarbons Jim Pfaendtner, Xinrui Yu, and Linda J. Broadbelt pp 10863–10871 DOI: 10.1021/jp061649e Supporting Info

Geometrical Features of Hydrogen Bonded Complexes Involving Sterically Hindered Pyridines Daria V. Andreeva, Brenda Ip, Andrey A. Gurinov, Peter M. Tolstoy, Gleb S. Denisov, Ilja G. Shenderovich, and Hans-Heinrich Limbach pp 10872–10879 DOI: 10.1021/jp0616821

Dissociation Mechanism of a Stable Intermediate: Perfluorohydroxylamine Hasan Sayin and Michael L. McKee pp 10880–10889 DOI: 10.1021/jp061753w Supporting Info

Estimates of the Energy of Intramolecular Hydrogen Bonds Mirosław Jabłoński, Anna Kaczmarek, and Andrzej J. Sadlej pp 10890–10898 DOI: 10.1021/jp062759o

Structure and Energetics of Gaseous HZnCl Ioannis S. K. Kerkines, Aristides Mavridis, and Paraskevas A. Karipidis pp 10899–10903 DOI: 10.1021/jp062801f

Theoretical Study of the Substituent Effects on the S−H Bond Dissociation Energy and Ionization Energy of 3-Pyridinethiol: Prediction of Novel Antioxidant Pham Cam Nam and Minh Tho Nguyen, Asit K. Chandra pp 10904–10911 DOI: 10.1021/jp0630020 Supporting Info

The Reaction of Nitrogen Atoms with Methyl Radicals: Are Spin-Forbidden Channels Important? Alvaro Cimas and Antonio Largo pp 10912–10920 DOI: 10.1021/jp0634959 Supporting Info

Issue 38

Near-UV Resonant Two-Photon Ionization Spectroscopy of Gas Phase Guanine: Evidence for the Observation of Three Rare Tautomers Michel Mons, François Piuzzi, Iliana Dimicoli, Leonid Gorb, and Jerzy Leszczynski pp 10921–10924 DOI: 10.1021/jp063738x Supporting Info

Field-Resolved Coherent Raman Spectroscopy of High Frequency Vibrational Resonances Andrew M. Moran, Rene A. Nome, and Norbert F. Scherer pp 10925–10928 DOI: 10.1021/jp0645061

Dynamics of Nonadiabatic Chemical Reactions Hiroki Nakamura pp 10929–10946 DOI: 10.1021/jp063643v

Absence of a Signature of Aqueous I(2P1/2) after 200-nm Photodetachment of I-(aq) Amy C. Moskun and Stephen E. Bradforth, Jan Thøgersen and Søren Keiding pp 10947–10955 DOI: 10.1021/jp053992+

Bifunctional Charge Transfer Operated Fluorescent Probes with Acceptor and Donor Receptors. 1. Biphenyl-Type Sensor Molecules with Protonation-Induced Anti-Energy Gap Rule Behavior U. Resch-Genger, Y. Q. Li, J. L. Bricks, V. Kharlanov, and W. Rettig pp 10956–10971 DOI: 10.1021/jp062010d Supporting Info

Bifunctional Charge Transfer Operated Fluorescent Probes with Acceptor and Donor Receptors. 2. Bifunctional Cation Coordination Behavior of Biphenyl-Type Sensor Molecules Incorporating 2,2‘:6‘,2‘ ‘-Terpyridine Acceptors Y. Q. Li, J. L. Bricks, U. Resch-Genger, M. Spieles, and W. Rettig pp 10972–10984 DOI: 10.1021/jp062013q

Electroabsorption Spectroscopy of 6-Hydroxyquinoline Doped in Polymer Films: Stark Shifts and Orientational Effects Mohan Singh Mehata, Toshifumi Iimori, Tomokazu Yoshizawa, and Nobuhiro Ohta pp 10985–10991 DOI: 10.1021/jp063927f

Nitric Oxide Decomposition on Small Rhodium Clusters, Rhn+/- Marie L. Anderson, Mark S. Ford, Peter J. Derrick, Thomas Drewello, D. Phil Woodruff, and Stuart R. Mackenzie pp 10992–11000 DOI: 10.1021/jp062178z

Renner−Teller Effect in C2H2+(X2Πu) Studied by Rotationally Resolved Zero Kinetic Energy Photoelectron Spectroscopy Jie Yang and Yuxiang Mo pp 11001–11009 DOI: 10.1021/jp063209t

Anisotropic Interaction and Stereoreactivity in a Chemi-Ionization Process of OCS by Collision with He*(23S) Metastable Atoms Takuya Horio, Satoshi Maeda, Naoki Kishimoto, and Koichi Ohno pp 11010–11017 DOI: 10.1021/jp0637781

Excited-State Properties and Emission Spectra of Nonplanar Heterocyclic Helicenes Karin Schmidt, Sergio Brovelli, Veaceslav Coropceanu, Jean-Luc Brédas, Cristina Bazzini, Tullio Caronna, Riccardo Tubino, and Francesco Meinardi pp 11018–11024 DOI: 10.1021/jp0616258

Effect of Hydroxylic Solvent on the Fluorescence Behavior of Some Bioactive 9-Oxo-imidazo[1,2-a]purine Derivatives Grazyna Wenska, Jacek Koput, Tomasz Pedzinski, Bronislaw Marciniak, Jerzy Karolczak, and Bozenna Golankiewicz pp 11025–11033 DOI: 10.1021/jp062680j

Molecular Structure, Infrared Spectrum, and Photochemistry of Squaric Acid Dimethyl Ester in Solid Argon S. Breda, I. Reva, L. Lapinski, and R. Fausto pp 11034–11045 DOI: 10.1021/jp0632485 Supporting Info

Reactions of 1-Hydroxy-1-methylethyl Radicals with NO2-: Time-Resolved Electron Spin Resonance Piotr Filipiak, Donald M. Camaioni, Richard W. Fessenden, Ian Carmichael, and Gordon L. Hug pp 11046–11052 DOI: 10.1021/jp062398c Supporting Info

Secondary Organic Aerosol Formation from Limonene Ozonolysis: Homogeneous and Heterogeneous Influences as a Function of NOx Jieyuan Zhang, Kara E. Huff Hartz, Spyros N. Pandis, and Neil M. Donahue pp 11053–11063 DOI: 10.1021/jp062836f Supporting Info

Diffusion of HDO in Pure and Acid-Doped Ice Films Susan P. Oxley, Caitlin M. Zahn, and Christopher J. Pursell pp 11064–11073 DOI: 10.1021/jp062270v

Kinetic and Mechanistic Study of the Gas-Phase Reactions of a Series of Vinyl Ethers with the Nitrate Radical Michaël Scarfogliero, Bénédicte Picquet-Varrault, Julien Salce, Régine Durand-Jolibois, and Jean-François Doussin pp 11074–11081 DOI: 10.1021/jp063357j

Kinetic and Equilibrium Study on Formic Acid Decomposition in Relation to the Water-Gas-Shift Reaction Yoshiro Yasaka, Ken Yoshida, Chihiro Wakai, Nobuyuki Matubayasi, and Masaru Nakahara pp 11082–11090 DOI: 10.1021/jp0626768

Kinetics of the Reactions of O(3P) with CCl2=CH2, (Z)-CHCl=CHCl, and CCl2=CCl2: A Temperature Dependence Study María B. Blanco, Raúl A. Taccone, Silvia I. Lane, and Mariano A. Teruel pp 11091–11097 DOI: 10.1021/jp063028r

Ultrasound-Induced Aqueous Removal of Nitric Oxide from Flue Gases: Effects of Sulfur Dioxide, Chloride, and Chemical Oxidant Yusuf G. Adewuyi and Samuel O. Owusu pp 11098–11107 DOI: 10.1021/jp0631634

Isotope Fractionation of Iron(III) in Chemical Exchange Reactions Using Solvent Extraction with Crown Ether Toshiyuki Fujii, Frédéric Moynier, Philippe Telouk, and Francis Albarède pp 11108–11112 DOI: 10.1021/jp063179u

Reaction-Path Dynamics and Theoretical Rate Constants for the CHnF4-n + O3 → HOOO + CHn-1F4-n (n = 2,3) Reactions Qian Shu Li, Jing Yang, and Shaowen Zhang pp 11113–11119 DOI: 10.1021/jp0626317

Fluoroolefins as Peptide Mimetics: A Computational Study of Structure, Charge Distribution, Hydration, and Hydrogen Bonding Joseph J. Urban, Brendon G. Tillman, and William Andrew Cronin pp 11120–11129 DOI: 10.1021/jp062881n Supporting Info

Ab Initio Investigations of the Electric Field Dependence of the Geometric and Electronic Structures of Molecular Wires Yanwei Li, Jianwei Zhao, Xing Yin, and Geping Yin pp 11130–11135 DOI: 10.1021/jp0557058

Conformational Structure of Gaseous 3-Chloropropanoyl Chloride by Electron Diffraction, Normal Coordinate Analysis, and ab Initio Molecular Orbital, and Density Functional Theory Calculations Tore H. Johansen and Kolbjørn Hagen pp 11136–11144 DOI: 10.1021/jp064187d Supporting Info

Ab Initio/Density Functional Theory and Multichannel RRKM Study for the ClO + CH2O Reaction Yan Tian, Wen-Mei Wei, Zhi-Mei Tian, Hong-Yi Yang, Tian-Jing He, Fan-Chen Liu, and Dong-Ming Chen pp 11145–11150 DOI: 10.1021/jp061314x

Theoretical Insights, in the Liquid Phase, Into the Antioxidant Mechanism-Related Parameters in the 2-Monosubstituted Phenols Evangelos G. Bakalbassis, Alexandra T. Lithoxoidou, and Anastasios P. Vafiadis pp 11151–11159 DOI: 10.1021/jp061718p Supporting Info

High-Level ab Initio Studies of Hydrogen Abstraction from Prototype Hydrocarbon Systems Berhane Temelso, C. David Sherrill, Ralph C. Merkle, and Robert A. Freitas Jr. pp 11160–11173 DOI: 10.1021/jp061821e Supporting Info

Deprotonated Cytosine Anions: A Theoretical Prediction of Photoelectron Spectra Marco-Vinicio Vázquez and Ana Martínez, O. Dolgounitcheva and J. V. Ortiz pp 11174–11177 DOI: 10.1021/jp062721b

Structure of the Photodissociation Products of CCl4, CBr4, and CI4 in Solution Studied by DFT and ab Initio Calculations Qingyu Kong, Michael Wulff, Savo Bratos, Rodolphe Vuilleumier, Joonghan Kim, and Hyotcherl Ihee pp 11178–11187 DOI: 10.1021/jp062919w Supporting Info

Reaction Mechanism of Uracil Bromination by HBrO: A New Way To Generate the Enol−Keto Form of 5-Bromouracil Xingbang Hu, Haoran Li, and Wanchun Liang pp 11188–11193 DOI: 10.1021/jp062935t Supporting Info

Resonance Raman Excitation Profile of a Ruthenium(II) Complex of Dipyrido[2,3-a:3‘,2‘-c]phenazine Sarah L. Howell, Keith C. Gordon, Mark R. Waterland, King Hung Leung, and David Lee Phillips pp 11194–11199 DOI: 10.1021/jp063197b Supporting Info

Effect of Reagent Rotation on Isotopic Branching in (He, HD+) Collisions Ashwani Kumar Tiwari and N. Sathyamurthy pp 11200–11207 DOI: 10.1021/jp063470+

A New Method for Measuring the Diffusion Coefficient in a Gas Phase Fereshteh Rouholahnejad and Mahmoud Tabrizchi pp 11208–11213 DOI: 10.1021/jp061492q

DNA Cleavage by UVA Irradiation of NADH with Dioxygen via Radical Chain Processes Makiko Tanaka, Kei Ohkubo, and Shunichi Fukuzumi pp 11214–11218 DOI: 10.1021/jp064130r

Issue 39

Pseudo-Jahn−Teller Effect as the Origin of the Exalted Frequency of the b2u Kekulé Mode in the 11B2u Excited State of Benzene Lluís Blancafort and Miquel Solà pp 11219–11222 DOI: 10.1021/jp064885y

Quantum Simulation of Solution Phase Intramolecular Electron Transfer Rates in Betaine-30 Hyojoon Kim, Hyonseok Hwang and Peter J. Rossky pp 11223–11229 DOI: 10.1021/jp063222d

Energy-Flow Dynamics in the Molecular Channel of Propanal Photodissociation, C2H5CHO → C2H6 + CO: Direct ab Initio Molecular Dynamics Study Yuzuru Kurosaki pp 11230–11236 DOI: 10.1021/jp063452s

On the Ultrafast Infrared Spectroscopy of Anion Hydration Shell Hydrogen Bond Dynamics Bruno Nigro, Suyong Re, and Damien Laage, Rossend Rey, James T. Hynes pp 11237–11243 DOI: 10.1021/jp064846m

Study of the Structure, Energetics, and Vibrational Properties of Small Ammonia Clusters (NH3)n (n = 2−5) Using Correlated ab Initio Methods Paula E. Janeiro-Barral and Massimo Mella pp 11244–11251 DOI: 10.1021/jp063252g Supporting Info

Symmetry Properties of Vibrational Modes in Mesoporphyrin IX Dimethyl Ester Investigated by Polarization-Sensitive Resonance Raman and CARS Spectroscopy J. Koster, J. Popp, W. Kiefer, and S. Schlücker pp 11252–11259 DOI: 10.1021/jp062864y

The K2 23Πg State: New Observations and Analysis F. Xie, D. Li, Y. Chu, and Li Li, S. Magnier, V. B. Sovkov and V. S. Ivanov pp 11260–11264 DOI: 10.1021/jp063266m Supporting Info

Chemical Dynamics of the Formation of the 1,3-Butadiynyl Radical (C4H(X2Σ+)) and Its Isotopomers Xibin Gu, Ying Guo, Alexander M. Mebel, and Ralf I. Kaiser pp 11265–11278 DOI: 10.1021/jp063256l

Noise Perturbation in Functional Principal Component Analysis Filtering for Two-Dimensional Correlation Spectroscopy: Its Theory and Application to Infrared Spectra of a Poly(3-hydroxybutyrate) Thin Film Yun Hu, Boyan Li, Harumi Sato, Isao Noda, and Yukihiro Ozaki pp 11279–11290 DOI: 10.1021/jp062492t

Solvent Effects on the S0(11Ag-) → S2(11Bu+) Transition of β-Carotene, Echinenone, Canthaxanthin, and Astaxanthin in Supercritical CO2 and CF3H Zhenguo Chen, Changyoul Lee, Thomas Lenzer, and Kawon Oum pp 11291–11297 DOI: 10.1021/jp0643247

Primary Mechanism of the Thermal Decomposition of Tricyclodecane Olivier Herbinet, Baptiste Sirjean, Roda Bounaceur, René Fournet, Frédérique Battin-Leclerc, Gérard Scacchi, and Paul-Marie Marquaire pp 11298–11314 DOI: 10.1021/jp0623802

Absolute Rate Coefficients and Branching Percentages for the Reactions of POxCly- + N (4S3/2) and POxCly- + O (3P) at 298 K in a Selected-Ion Flow Tube Instrument John C. Poutsma, Anthony J. Midey, Timothy H. Thompson, and Albert A. Viggiano pp 11315–11319 DOI: 10.1021/jp063739p

Comparative Study of the Hypercoordinate Ions C7H9+ and C8H9+ by the ab Initio/GIAO-CCSD(T) Method Golam Rasul, G. K. Surya Prakash, and George A. Olah pp 11320–11323 DOI: 10.1021/jp060800h

Structural and Electronic Analysis of Lanthanide Complexes: Reactivity May Not Necessarily Be Independent of the Identity of the Lanthanide Atom − A DFT Study Sandra Schinzel, Martin Bindl, Marc Visseaux, and Henry Chermette pp 11324–11331 DOI: 10.1021/jp060876d Supporting Info

Estimation of Electronegativity Values of Elements in Different Valence States Keyan Li and Dongfeng Xue pp 11332–11337 DOI: 10.1021/jp062886k Supporting Info

Structure Absorption Spectra Correlation in a Series of 2,6-Dimethyl-4-arylpyrylium Salts N. Manoj, G. Ajayakumar, K. R. Gopidas, and C. H. Suresh pp 11338–11345 DOI: 10.1021/jp063867d

Experimental and Density Functional Theory Study of the Vibrational Properties of 2-Mercaptobenzimidazole in Interaction with Gold Th. Doneux, F. Tielens, P. Geerlings, and Cl. Buess-Herman pp 11346–11352 DOI: 10.1021/jp061582v

Characterization of Electronic Transition Energies and Trigonal Distortion of the (FeO6)9- Coordination Complex in the Al2O3:Fe3+ System: A Simple Method for Transition-Metal Ions in a Trigonal Ligand Field Kuang Xiao-Yu and Lu Cheng pp 11353–11358 DOI: 10.1021/jp062724o

The SPASIBA Force Field for Chondroitin Sulfate: Vibrational Analysis of d-Glucuronic and N-acetyl-d-Galactosamine 4-Sulfate Sodium Salts M. Meziane-Tani, P. Lagant, A. Semmoud, and G. Vergoten pp 11359–11370 DOI: 10.1021/jp063862g Supporting Info

Ab Initio Procedure for Aqueous-Phase pKa Calculation: The Acidity of Nitrous Acid Gabriel da Silva, Eric M. Kennedy, and Bogdan Z. Dlugogorski pp 11371–11376 DOI: 10.1021/jp0639243 Supporting Info

Configuration-Specific Kinetic Theory Applied to an Ideal Binary Gas Mixture Floyd L. Wiseman pp 11377–11380 DOI: 10.1021/jp062497q

Issue 40

Temperature Dependence of the Optical Rotation of Fenchone Calculated by Vibrational Averaging Brendan C. Mort and Jochen Autschbach pp 11381–11383 DOI: 10.1021/jp064877h Supporting Info

Interferometric Coherence Transfer Modulations in Triply Vibrationally Enhanced Four-Wave Mixing Mark A. Rickard, Andrei V. Pakoulev, Kathryn Kornau, Nathan A. Mathew, and John C. Wright pp 11384–11387 DOI: 10.1021/jp063917e

Search Space Mapping: Getting a Picture of Coherent Laser Control Janelle C. Shane, Vadim V. Lozovoy, and Marcos Dantus pp 11388–11391 DOI: 10.1021/jp0639997

Metastable Intermolecular Charge-Transfer Complexes with a Pentavalent Carbon Atom Fedor Y. Naumkin pp 11392–11395 DOI: 10.1021/jp064525a

Interface and Molecular Electronic Structure vs Tunneling Characteristics of CH3- and CF3-Terminated Thiol Monolayers on Au(111) Qiang Sun and Annabella Selloni pp 11396–11400 DOI: 10.1021/jp064905w

A Possible Union of Chemical Bonding, Reactivity, and Kinetics Pratim Kumar Chattaraj and Debesh Ranjan Roy pp 11401–11403 DOI: 10.1021/jp0649293

Time-Dependent Radiolytic Yields of the Solvated Electrons in 1,2-Ethanediol, 1,2-Propanediol, and 1,3-Propanediol from Picosecond to Microsecond Mingzhang Lin, Mehran Mostafavi, Yusa Muroya, Zhenhui Han, Isabelle Lampre, and Yosuke Katsumura pp 11404–11410 DOI: 10.1021/jp063764v

Excited-State Charge Transfer at a Conical Intersection: Effects of an Environment Irene Burghardt and James T. Hynes pp 11411–11423 DOI: 10.1021/jp057569c Supporting Info

Synthesis and Photophysical Investigation of New Porphyrin Derivatives with β-Pyrrole Ethynyl Linkage and Corresponding Dyad with [60] Fullerene Angelo Lembo, Pietro Tagliatesta, and Dirk M. Guldi pp 11424–11434 DOI: 10.1021/jp062735h Supporting Info

Femtosecond Spectroscopic Studies of the One- and Two-Photon Excited-State Dynamics of 2,2,17,17-Tetramethyloctadeca-5,9,13-trien-3,7,11,15-tetrayne: A Trimeric Oligodiacetylene Grzegorz M. Balkowski, Michiel Groeneveld, Hong Zhang, Cindy C. J. Hendrikx, Michael Polhuis, Han Zuilhof, and Wybren J. Buma pp 11435–11439 DOI: 10.1021/jp0635361

Upconverted Emission from Pyrene and Di-tert-butylpyrene Using Ir(ppy)3 as Triplet Sensitizer Wei Zhao and Felix N. Castellano pp 11440–11445 DOI: 10.1021/jp064261s Supporting Info

Solvent Effect on the Photophysical Properties of the Anticancer Agent Ellipticine S. Y. Fung, J. Duhamel, and P. Chen pp 11446–11454 DOI: 10.1021/jp062778y

Theoretical Investigation of Luminescence Behavior as a Function of Alkyl Chain Size in 4-Aminobenzonitrile Alicyclic Derivatives Isabel Gómez, Yannick Mercier, and Mar Reguero pp 11455–11461 DOI: 10.1021/jp062926k Supporting Info

Gas-Phase NMR Measurements, Absolute Shielding Scales, and Magnetic Dipole Moments of 29Si and 73Ge Nuclei W. Makulski, K. Jackowski, A. Antušek, and M. Jaszuński pp 11462–11466 DOI: 10.1021/jp062557s

Vibrational Spectroscopy and ab Initio Studies of Lithium Bis(oxalato)borate (LiBOB) in Different Solvents Roman Holomb, Wu Xu, Henrik Markusson, Patrik Johansson, and Per Jacobsson pp 11467–11472 DOI: 10.1021/jp0626824 Supporting Info

Time-Resolved IR Spectroscopy of N-Methylthioacetamide: Trans → Cis Isomerization upon n−π* and π−π* Excitation and Cis → Trans Photoreaction Valentina Cervetto, Harald Bregy, Peter Hamm, and Jan Helbing pp 11473–11478 DOI: 10.1021/jp062856h

UV Photolysis Products of Propiolic Acid in Noble-Gas Solids Esa Isoniemi, Leonid Khriachtchev, Maarit Makkonen, and Markku Räsänen pp 11479–11487 DOI: 10.1021/jp062080k

Infrared Spectra of the (AgCO)2 and AgnCO (n = 2−4) Molecules in Rare-Gas Matrices Ling Jiang and Qiang Xu pp 11488–11493 DOI: 10.1021/jp064129s

A Collision Theory-Based Derivation of Semiempirical Equations for Modeling Dispersive Kinetics and Their Application to a Mixed-Phase Crystal Decomposition Peter J. Skrdla pp 11494–11500 DOI: 10.1021/jp063534g Supporting Info

Proton Affinity of Canavanine and Canaline, Oxyanalogues of Arginine and Ornithine, from the Extended Kinetic Method Erica J. Andriole, Kathryn E. Colyer, Elizabeth Cornell, and John C. Poutsma pp 11501–11508 DOI: 10.1021/jp063081f Supporting Info

Experimental and Theoretical Studies of the Kinetics of the Reactions of OH Radicals with Acetic Acid, Acetic Acid-d3 and Acetic Acid-d4 at Low Pressure Deepali Vimal and Philip S. Stevens pp 11509–11516 DOI: 10.1021/jp063224y

Reaction of Hydroxyl Radicals with Azacytosines: A Pulse Radiolysis and Theoretical Study G. Pramod, K. P. Prasanthkumar, Hari Mohan, V. M. Manoj, P. Manoj, C. H. Suresh, and C. T. Aravindakumar pp 11517–11526 DOI: 10.1021/jp063958a Supporting Info

First-Principle Computational Study on the Full Conformational Space of l-Threonine Diamide, the Energetic Stability of Cis and Trans Isomers Michelle A. Sahai, Szilard N. Fejer, Bela Viskolcz, Emil F. Pai, and Imre G. Csizmadia pp 11527–11536 DOI: 10.1021/jp0680488 Supporting Info

Density Functional Study of Small Neutral and Charged Silver Cluster Hydrides Shuang Zhao, Zhi-Pan Liu, Zhen-Hua Li, Wen-Ning Wang, and Kang-Nian Fan pp 11537–11542 DOI: 10.1021/jp062985y Supporting Info

Characterizing Potential Surface Topographies through the Distribution of Saddles and Minima Graham Cox and R. Stephen Berry, Roy L. Johnston pp 11543–11550 DOI: 10.1021/jp0630572

Charge Transfer in Polypeptides: Effect of Secondary Structures on Charge-Transfer Integral and Site Energies N. Santhanamoorthi, P. Kolandaivel, and K. Senthilkumar pp 11551–11556 DOI: 10.1021/jp063069n Supporting Info

Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models Christopher J. Cramer, Armagan Kinal, Marta Włoch, Piotr Piecuch, and Laura Gagliardi pp 11557–11568 DOI: 10.1021/jp064232h Supporting Info

Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI) Mireia Güell, Eduard Matito, Josep M. Luis, Jordi Poater, and Miquel Solà pp 11569–11574 DOI: 10.1021/jp0631329

The Sign and Magnitude of 2hJ(F,F) and 1hJ(F,H) in FH···FH. A CLOPPA Analysis of Their Distance Dependence Claudia G. Giribet and Martín C. Ruiz de Azúa pp 11575–11583 DOI: 10.1021/jp060095c

Hartree−Fock−Heitler−London Method. 2. First and Second Row Diatomic Hydrides Giorgina Corongiu pp 11584–11598 DOI: 10.1021/jp064065l

Issue 41

Much Improved Upper Limit for the Rate Constant for the Reaction of O2+ with N2 A. A. Viggiano pp 11599–11601 DOI: 10.1021/jp064962p

The Kinetics of Thermal Decomposition of 1-Butyl-3-methylimidazolium Hexafluorophosphate Dzmitry H. Zaitsau, Yauheni U. Paulechka, and Gennady J. Kabo pp 11602–11604 DOI: 10.1021/jp064212f

Respective Contributions of Polar vs Enthalpy Effects in the Addition/Fragmentation of Mercaptobenzoxazole-Derived Thiyl Radicals and Analogues to Double Bonds J. Lalevée, X. Allonas, F. Morlet-Savary, and J. P. Fouassier pp 11605–11612 DOI: 10.1021/jp062991u Supporting Info

Activation of Electron-Transfer Reduction of Oxygen by Hydrogen Bond Formation of Superoxide Anion with Ammonium Ion Kei Ohkubo, Hironori Kitaguchi, and Shunichi Fukuzumi pp 11613–11616 DOI: 10.1021/jp064115m

Vibrational Spectra and Structures of H2O−NO, HDO−NO, and D2O−NO Complexes. An IR Matrix Isolation and DFT Study Nadia Dozova, Lahouari Krim, M. Esmaïl Alikhani, and Nelly Lacome pp 11617–11626 DOI: 10.1021/jp0625614

Generation of Gas-Phase VO2+, VOOH+, and VO2+−Nitrile Complex Ions by Electrospray Ionization and Collision-Induced Dissociation Zack Parsons, Chris Leavitt, Thanh Duong, Gary S. Groenewold, Garold L. Gresham, and Michael J. Van Stipdonk pp 11627–11635 DOI: 10.1021/jp062769p

Direct Dynamics Study on the Reaction of N2H4 with F Atom: A Hydrogen Abstraction Reaction? Xin Zhang and Qian Shu Li pp 11636–11644 DOI: 10.1021/jp063540c

Absorption Cross Sections of Formaldehyde at Wavelengths from 300 to 340 nm at 294 and 245 K Carina A. Smith, Francis D. Pope, Bríd Cronin, Clare B. Parkes, and Andrew J. Orr-Ewing pp 11645–11653 DOI: 10.1021/jp063713y Supporting Info

Diffusion Kinetics for Methanol in Polycrystalline Ice Patrick Marchand, Samuel Riou, and Patrick Ayotte pp 11654–11664 DOI: 10.1021/jp0640878

Estimation of Electronic Coupling for Intermolecular Electron Transfer from Cross-Reaction Data Stephen F. Nelsen, Michael N. Weaver, and Yun Luo, Jack R. Pladziewicz, Logan K. Ausman, Teresa L. Jentzsch, and Jessica J. O'Konek pp 11665–11676 DOI: 10.1021/jp064406v Supporting Info

Decomposition and Isomerization of 1,2-Benzisoxazole: Single-Pulse Shock-Tube Experiments, Quantum Chemical and Transition-State Theory Calculations Assa Lifshitz, Carmen Tamburu, Aya Suslensky, and Faina Dubnikova pp 11677–11683 DOI: 10.1021/jp063125k

Proton Transfers Induced by Lead(II) in a Uracil Nucleobase: A Study Based on Quantum Chemistry Calculations C. Gutlé, J.-Y. Salpin, T. Cartailler, J. Tortajada, and M.-P. Gaigeot pp 11684–11694 DOI: 10.1021/jp0621528

Molecular Motion in Crystalline Naphthalene: Analysis of Multi-Temperature X-Ray and Neutron Diffraction Data Silvia C. Capelli, Alberto Albinati, Sax A. Mason, Bertram T. M. Willis pp 11695–11703 DOI: 10.1021/jp062953a

Solvent Effects on the Photodissociation of Formic Acid: A Theoretical Study Yan-Cong Tian and Wei-Hai Fang pp 11704–11710 DOI: 10.1021/jp063967j Supporting Info

Structure and Stability of Networked Metallofullerenes of the Transition Metals Manuel Sparta, Knut J. Børve, and Vidar R. Jensen pp 11711–11716 DOI: 10.1021/jp064071h Supporting Info

Structure, Bonding, and Lowest Energy Transitions in Unsymmetrical Squaraines: A Computational Study K. Yesudas, G. Krishna Chaitanya, Ch. Prabhakar, K. Bhanuprakash, and V. Jayathirtha Rao pp 11717–11729 DOI: 10.1021/jp064074u

Preferential Site of Attack on Fullerene Cations: Frontier Orbitals and Rate Coefficients Kee Hag Lee, Changhoon Lee, Jinhee Kang, Sung Soo Park, Jeeyoung Lee, Sang Kuk Lee, and Diethard K. Bohme pp 11730–11733 DOI: 10.1021/jp0652749

A New Perspective in the Lewis Acid Catalyzed Ring Opening of Epoxides. Theoretical Study of Some Complexes of Methanol, Acetic Acid, Dimethyl Ether, Diethyl Ether, and Ethylene Oxide with Boron Trifluoride Patricia Saenz, Raúl E. Cachau, Gustavo Seoane, Martina Kieninger, and Oscar N. Ventura pp 11734–11751 DOI: 10.1021/jp061359y

On the Electronic Origin of Strain Energy: QTAIM Study of Perfluorocycloalkanes Antonio Vila and Ricardo A. Mosquera pp 11752–11759 DOI: 10.1021/jp061850p

Theoretical Study of Hydrogen Bonding Interaction in Nitroxyl (HNO) Dimer: Interrelationship of the Two N−H···O Blue-Shifting Hydrogen Bonds Ying Liu, Wenqing Liu, Haiyang Li, Jianguo Liu, and Yong Yang pp 11760–11764 DOI: 10.1021/jp060908x

The Singlet−Triplet Gap in Trimethylenmethane and the Ring-Opening of Methylenecyclopropane: A Multireference Brillouin−Wigner Coupled Cluster Study Jiří Brabec and Jiří Pittner pp 11765–11769 DOI: 10.1021/jp057546y

Experimental and Molecular Dynamics Studies of Dysprosium(III) Salt Solutions for a Better Representation of the Microscopic Features Used within the Binding Mean Spherical Approximation Theory Alexandre Ruas, Philippe Guilbaud, Christophe Den Auwer, Christophe Moulin, Jean-Pierre Simonin, Pierre Turq, and Philippe Moisy pp 11770–11779 DOI: 10.1021/jp0609636 Supporting Info

Issue 42

Lowest-Energy Structures of Water Clusters (H2O)11 and (H2O)13 Satya Bulusu, Soohaeng Yoo, Edo Aprà, Sotiris Xantheas, and Xiao Cheng Zeng pp 11781–11784 DOI: 10.1021/jp0655726 Supporting Info

Physicochemical Properties of Nitrate Aerosols: Implications for the Atmosphere Elizabeth R. Gibson, Paula K. Hudson, and Vicki H. Grassian pp 11785–11799 DOI: 10.1021/jp063821k

Solvent Effect on the Deactivation Processes of Benzophenone Ketyl Radicals in the Excited State Masanori Sakamoto, Xichen Cai, Mamoru Fujitsuka, and Tetsuro Majima pp 11800–11808 DOI: 10.1021/jp060129g Supporting Info

Near Edge X-ray Absorption Fine Structure Spectroscopy of Bacterial Hydroxamate Siderophores in Aqueous Solutions David C. Edwards and Satish C. B. Myneni pp 11809–11818 DOI: 10.1021/jp0611976

Observation of Ultraviolet Rotational Band Contours of the DNA Base Adenine: Determination of the Transition Moment Yonghoon Lee, Michael Schmitt, Karl Kleinermanns, and Bongsoo Kim pp 11819–11823 DOI: 10.1021/jp063890z

Energetics of Xylose Decomposition as Determined Using Quantum Mechanics Modeling Mark R. Nimlos, Xianghong Qian, Mark Davis, Michael E. Himmel, and David K. Johnson pp 11824–11838 DOI: 10.1021/jp0626770 Supporting Info

Combined CASSCF and MR-CI Study on Photoinduced Dissociation and Isomerization of Acryloyl Chloride Gang-Long Cui, Qian-Song Li, Feng Zhang, Wei-Hai Fang, and Jian-Guo Yu pp 11839–11846 DOI: 10.1021/jp063457p Supporting Info

Intramolecular H-Bonds: DFT and QTAIM Studies on 3-(Aminomethylene)pyran-2,4-dione and Its Derivatives Sławomir Janusz Grabowski and Magdalena Małecka pp 11847–11854 DOI: 10.1021/jp064997p

Interaction of Peroxyformic Acid with Water Molecules: A First-Principles Study Anant D. Kulkarni, Dhurba Rai, Libero J. Bartolotti, and Rajeev K. Pathak pp 11855–11861 DOI: 10.1021/jp0641536

Origin of Co-Conformational Selectivity in a [3]rotaxane Xiange Zheng and Karl Sohlberg pp 11862–11869 DOI: 10.1021/jp056665a

Theoretical Modeling of the Oxidation of Hydrazine by Iron(II) Phthalocyanine in the Gas Phase. Influence of the Metal Character Gloria I. Cárdenas-Jirón, Verónica Paredes-García, Diego Venegas-Yazigi, José H. Zagal, Maritza Páez, and Juan Costamagna pp 11870–11875 DOI: 10.1021/jp060647r

Insertion of Noble Gas Atoms into Cyanoacetylene: An ab Initio and Matrix Isolation Study Leonid Khriachtchev, Antti Lignell, Hanna Tanskanen, Jan Lundell, Harri Kiljunen, and Markku Räsänen pp 11876–11885 DOI: 10.1021/jp063731f

Dissociation Energies of the Cu and Ag Monohalides and of Ni Monofluoride D. L. Hildenbrand and K. H. Lau pp 11886–11889 DOI: 10.1021/jp064171n

Accurate Thermochemical Properties for Energetic Materials Applications. I. Heats of Formation of Nitrogen-Containing Heterocycles and Energetic Precursor Molecules from Electronic Structure Theory Keith E. Gutowski, Robin D. Rogers, and David A. Dixon pp 11890–11897 DOI: 10.1021/jp0643698 Supporting Info

A DFT Study on Dinuclear Metallocenes RMMR [R= (BCO)5, (BNN)5; M = Be, Mg, Ca, Zn, Cd] Qian Shu Li and Yu Xu pp 11898–11902 DOI: 10.1021/jp065010m

Issue 43

Nature of the Chemical Bond in Protonated Methane Felipe P. Fleming, André G. H. Barbosa, and Pierre M. Esteves pp 11903–11905 DOI: 10.1021/jp0654260 Supporting Info

Femtodynamics Reflected in Nanoseconds: Bimolecular Free Electron Transfer in Nonpolar Media Ortwin Brede and Sergej Naumov pp 11906–11918 DOI: 10.1021/jp063489c Supporting Info

Effect of High-Frequency Modes and Hot Transitions on Free Energy Gap Dependence of Charge Recombination Rate Serguei V. Feskov, Vladimir N. Ionkin, and Anatoly I. Ivanov pp 11919–11925 DOI: 10.1021/jp063280z

Photoisomerization of Disperse Red 1 Studied with Transient Absorption Spectroscopy and Quantum Chemical Calculations Mirosława Poprawa-Smoluch, Jacob Baggerman, Hong Zhang, Huub P. A. Maas, Luisa De Cola, and Albert M. Brouwer pp 11926–11937 DOI: 10.1021/jp054982b

Rotational Spectrum and Structure of the Carbonyl Sulfide−Trifluoromethane Weakly Bound Dimer Michal M. Serafin and Sean A. Peebles pp 11938–11943 DOI: 10.1021/jp064633x Supporting Info

Atmospheric Chemistry of Perfluoroaldehydes (CxF2x+1CHO) and Fluorotelomer Aldehydes (CxF2x+1CH2CHO): Quantification of the Important Role of Photolysis Malisa S. Chiappero, Fabio E. Malanca, Gustavo A. Argüello, Steven T. Wooldridge, Michael D. Hurley, James C. Ball, Timothy J. Wallington, Robert L. Waterland, and Robert C. Buck pp 11944–11953 DOI: 10.1021/jp064262k Supporting Info

The Electronic Spectrum of AuO: A Combined Theoretical and Experimental Study Leah C. O'Brien, Anne E. Oberlink, and Björn O. Roos pp 11954–11957 DOI: 10.1021/jp063394a Supporting Info

Excited-State Proton Transfer through Water Bridges and Structure of Hydrogen-Bonded Complexes in 1H-Pyrrolo[3,2-h]quinoline: Adiabatic Time-Dependent Density Functional Theory Study A. Kyrychenko and J. Waluk* pp 11958–11967 DOI: 10.1021/jp063426u

Platinum Testbeds: Interaction with Oxygen Lina R. Saenz, Perla B. Balbuena, and Jorge M. Seminario pp 11968–11974 DOI: 10.1021/jp064691i

Charge Transfer Study through the Determination of the Ionization Energies of Tetrapeptides X3-Tyr, X = Gly, Ala, or Leu. Influence of the Inclusion of One Glycine in Alanine and Leucine Containing Peptides Dominique Dehareng and Georges Dive pp 11975–11987 DOI: 10.1021/jp064255w

Computational Study of Multiple-Decker Sandwich and Rice-Ball Structures of Neutral Titanium−Benzene Clusters Jeremy Kua and Keaton M. Tomlin pp 11988–11994 DOI: 10.1021/jp065341z

Density Functional Study of the 13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes Eva Zurek, Chris J. Pickard, Brian Walczak and Jochen Autschbach pp 11995–12004 DOI: 10.1021/jp064540f Supporting Info

Koopmans' Theorem for Large Molecular Systems within Density Functional Theory Ji Luo, Zeng Quan Xue, Wei Min Liu, Jin Lei Wu, and Zhong Qin Yang pp 12005–12009 DOI: 10.1021/jp063669m

Successive Attachment of Electrons to Protonated Guanine: (G+H)• Radicals and (G+H)- Anions Jun D. Zhang, Yaoming Xie, and Henry F. Schaefer, III pp 12010–12016 DOI: 10.1021/jp0634454

Study of the C(3P) + OH(X2Π) → CO(X1Σg+) + H(2S) Reaction: A Fully Global ab Initio Potential Energy Surface of the X2A‘ State Alexandre Zanchet, Beatrice Bussery-Honvault and Pascal Honvault pp 12017–12025 DOI: 10.1021/jp064352p

Silicon Hydride Clusters Si5Hn (n = 3−12) and Their Anions: Structures, Thermochemistry, and Electron Affinities Chun Ping Li, Xiao Jun Li, and Ju Cai Yang pp 12026–12034 DOI: 10.1021/jp064502w Supporting Info

Combined Multireference Configuration Interaction/ Molecular Dynamics Approach for Calculating Solvatochromic Shifts: Application to the nO → π* Electronic Transition of Formaldehyde ZongRong Xu and Spiridoula Matsika pp 12035–12043 DOI: 10.1021/jp064520d

Ab Initio Prediction of the Gas- and Solution-Phase Acidities of Strong Brønsted Acids: The Calculation of pKa Values Less Than −10 Keith E. Gutowski and David A. Dixon pp 12044–12054 DOI: 10.1021/jp065243d Supporting Info

Gas Phase Ion Thermochemistry of Tetraaza Complexes Such as CyclamM2+ with H2O, CH3OH, NH3, and Other Ligands, Where M2+ = Mn2+, Ni2+, Cu2+, and Zn2+ Arthur T. Blades and Paul Kebarle pp 12055–12062 DOI: 10.1021/jp0637678

Negative-Tension Instability of Scroll Waves and Winfree Turbulence in the Oregonator Model S. Alonso, F. Sagués, and A. S. Mikhailov pp 12063–12071 DOI: 10.1021/jp064155q

Density Functional Studies of Actinyl Aquo Complexes Studied Using Small-Core Effective Core Potentials and a Scalar Four-Component Relativistic Method Grigory A. Shamov and Georg Schreckenbach p 12072 DOI: 10.1021/jp0662855

Issue 44

Experimental and Theoretical Characterization of Aluminum-Based Binary Superatoms of Al12X and Their Cluster Salts Minoru Akutsu, Kiichirou Koyasu, Junko Atobe, Natsuki Hosoya, Ken Miyajima, Masaaki Mitsui, and Atsushi Nakajima pp 12073–12076 DOI: 10.1021/jp065161p

Intrinsic Anion Oxidation Potentials Patrik Johansson pp 12077–12080 DOI: 10.1021/jp0653297 Supporting Info

A Simple Multichromophore Design for Energy Transfer in Distyrylbenzenes with Pyrene Pendants Cesar A. Sierra and Paul M. Lahti pp 12081–12088 DOI: 10.1021/jp060543g Supporting Info

Photoinduced Intramolecular Charge Transfer Reaction in (E)-3-(4-Methylamino-phenyl)-acrylic Acid Methyl Ester: A Fluorescence Study in Combination with TDDFT Calculation Amrita Chakraborty, Samiran Kar, D. N. Nath, and Nikhil Guchhait pp 12089–12095 DOI: 10.1021/jp0629846

Distribution of Internal States of CO from O (1D) + CO Determined with Time-Resolved Fourier Transform Spectroscopy Hui-Fen Chen, Yuan-Pern Lee pp 12096–12102 DOI: 10.1021/jp0640676

Ultrafast Relaxation Dynamics of the Excited States of Michler's Thione Jahur A. Mondal, Hirendra N. Ghosh, T. Mukherjee, and Dipak K. Palit pp 12103–12112 DOI: 10.1021/jp062543m

Optical and X-ray Emission Spectroscopy of High-Power Laser-Induced Dielectric Breakdown in Molecular Gases and Their Mixtures Dagmar Babánková, Svatopluk Civiš, Libor Juha, Michal Bittner, Jaroslav Cihelka, Miroslav Pfeifer, Jiří Skála, Andrzej Bartnik, Henryk Fiedorowicz, Janusz Mikolajczyk, Leszek Ryć, and Tereza Šedivcová pp 12113–12120 DOI: 10.1021/jp063689o Supporting Info

Nitrogen 1s Near-Edge X-ray Absorption Fine Structure Spectroscopy of Amino Acids: Resolving Zwitterionic Effects Edwige Otero and Stephen G. Urquhart pp 12121–12128 DOI: 10.1021/jp064082a Supporting Info

Matrix-Isolated van der Waals Complexes Formed between CS2 and Dihalogen Molecules XY, Where XY = Cl2, Br2, BrCl, ICl, or IBr Rosana M. Romano, A. Lorena Picone, and Anthony J. Downs pp 12129–12135 DOI: 10.1021/jp064432t

Tuning Excited-State Electron Transfer from an Adiabatic to Nonadiabatic Type in Donor−Bridge−Acceptor Systems and the Associated Energy-Transfer Process Kew-Yu Chen, Cheng-Chih Hsieh, Yi-Ming Cheng, Chin-Hung Lai, Pi-Tai Chou, and Tahsin J. Chow pp 12136–12144 DOI: 10.1021/jp063038s Supporting Info

Controlled Excitations of the Belousov−Zhabotinsky Reaction: Experimental Procedures Catalina Peralta, Claudia Frank, Alex Zaharakis, Carolyn Cammalleri, Matthew Testa, Stephen Chaterpaul, Christian Hilaire, Daniel Lang, Daniel Ravinovitch, Sabrina G. Sobel, and Harold M. Hastings pp 12145–12149 DOI: 10.1021/jp062512r

Kinetics Study of OH Radical Reactions with n-Octane, n-Nonane, and n-Decane at 240−340 K Using the Relative Rate/Discharge Flow/Mass Spectrometry Technique Zhuangjie Li, Sumitpal Singh, William Woodward, and Lan Dang pp 12150–12157 DOI: 10.1021/jp0638134

Equilibrium Phase Diagrams of Aqueous Mixtures of Malonic Acid and Sulfate/Ammonium Salts Dara Salcedo pp 12158–12165 DOI: 10.1021/jp063850v Supporting Info

Quantum Chemical and Statistical Rate Study of the Reaction of O(3P) with Allene: O-Addition and H-Abstraction Channels Thanh Lam Nguyen, Jozef Peeters, and Luc Vereecken pp 12166–12176 DOI: 10.1021/jp0639905 Supporting Info

Kinetics of the Reactions of CH2I, CH2Br, and CHBrCl Radicals with NO2 in the Temperature Range 220−360 K Arkke J. Eskola, Dorota Wojcik-Pastuszka, Emil Ratajczak, and Raimo S. Timonen pp 12177–12183 DOI: 10.1021/jp064197e

Kinetics of the CN + HCNO Reaction Wenhui Feng and John F. Hershberger pp 12184–12190 DOI: 10.1021/jp0650073

Comparison of the Localization of an Electron As Determined by the Two-Particle Distribution Function and by the Single-Particle Sharing Index Robert L. Fulton pp 12191–12203 DOI: 10.1021/jp0633401

Theoretical Investigation of Linalool Oxidation Carina Bäcktorp, J. R. Tobias Johnson Wass, Itai Panas, Maria Sköld, Anna Börje, and Gunnar Nyman pp 12204–12212 DOI: 10.1021/jp0603278 Supporting Info

DFT and TDDFT Study Related to Electron Transfer in Nonbonded Porphine···C60 Complexes Teemu L. J. Toivonen, Terttu I. Hukka, Oana Cramariuc, Tapio T. Rantala, and Helge Lemmetyinen pp 12213–12221 DOI: 10.1021/jp062156c

Theoretical Study of Two-Photon Absorption Properties of a Series of Ferrocene-Based Chromophores Xiang-Biao Zhang, Ji-Kang Feng, Ai-Min Ren, and Chia-Chung Sun pp 12222–12230 DOI: 10.1021/jp062350z Supporting Info

Electronic Structure Analysis and Electron Detachment Energies of Polynitrogen Pentagonal Aromatic Anions Junia Melin, Manoj K. Mishra, and J. V. Ortiz pp 12231–12235 DOI: 10.1021/jp0632743

Induction of an Aromatic Six-Membered Nitrogen Ring via Cation−π Interaction Hongxia Duan, Zhen Gong, Jiagao Cheng, Weiliang Zhu, Kaixian Chen, and Hualiang Jiang pp 12236–12240 DOI: 10.1021/jp063348a

Density Functional Study of Chemical Stability and Nitrogen Encapsulation of C48N12 and C58N12 Jin Qiang Hou and Hong Seok Kang pp 12241–12248 DOI: 10.1021/jp0628535 Supporting Info

Local Aromaticity in Natural Nucleobases and Their Size-Expanded Benzo-Fused Derivatives Oscar Huertas, Jordi Poater, Miguel Fuentes-Cabrera, Modesto Orozco, Miquel Solà, and F. Javier Luque pp 12249–12258 DOI: 10.1021/jp063790t Supporting Info

Bond Length and Local Energy Density Property Connections for Non-Transition-Metal Oxide-Bonded Interactions G. V. Gibbs, M. A. Spackman, D. Jayatilaka, K. M. Rosso, and D. F. Cox pp 12259–12266 DOI: 10.1021/jp062992m

Spin−Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and Biradicals - A Density Functional and Ab Initio Study Sebastian Sinnecker, Frank Neese pp 12267–12275 DOI: 10.1021/jp0643303 Supporting Info

Ab Initio Study on One-Way Photoisomerization of the Maleic Acid and Fumaric Acid Anion Radical System as a Model System of Their Esters Masato Sumita and Kazuya Saito pp 12276–12281 DOI: 10.1021/jp064377o Supporting Info

Gaseous Arginine Conformers and Their Unique Intramolecular Interactions Sanliang Ling, Wenbo Yu, Zhijian Huang, Zijing Lin, Maciej Harañczyk, and Maciej Gutowski pp 12282–12291 DOI: 10.1021/jp0645115 Supporting Info

Spectroscopic and Computational Studies of the Intramolecular Hydrogen Bonding of 2-Indanol Abdulaziz A. Al-Saadi, Martin Wagner, and Jaan Laane pp 12292–12297 DOI: 10.1021/jp064644q Supporting Info

Molecular Electrostatic Potential Devices on Graphite and Silicon Surfaces Norma L. Rangel and Jorge M. Seminario pp 12298–12302 DOI: 10.1021/jp064766i Supporting Info

Electronic States and Spectroscopic Properties of SiTe and SiTe+ Surya Chattopadhyaya, Anup Pramanik, Amartya Banerjee, and Kalyan Kumar Das pp 12303–12311 DOI: 10.1021/jp062610c

DFT/B3LYP Study of the Substituent Effect on the Reaction Enthalpies of the Individual Steps of Single Electron Transfer−Proton Transfer and Sequential Proton Loss Electron Transfer Mechanisms of Phenols Antioxidant Action Erik Klein and Vladimír Lukeš pp 12312–12320 DOI: 10.1021/jp063468i

Chemically Accurate Thermochemistry of Cadmium: An ab Initio Study of Cd + XY (X = H, O, Cl, Br; Y = Cl, Br) Benjamin C. Shepler and Kirk A. Peterson pp 12321–12329 DOI: 10.1021/jp063771j

Computer-Aided Design of Promising Photochemical Alkoxy Radical Precursors Mario Arnone and Bernd Engels pp 12330–12337 DOI: 10.1021/jp063876m Supporting Info

Density Functional Calculations of 3He Chemical Shift in Endohedral Helium Fullerenes: Neutral, Anionic, and Di-Helium Species Michal Straka and Juha Vaara pp 12338–12341 DOI: 10.1021/jp0638991

Very Large Infrared Two-Photon Absorption Cross Section of Asymmetric Zinc Porphyrin Aggregates: Role of Intermolecular Interaction and Donor−Acceptor Strengths Paresh Chandra Ray and Zuhail Sainudeen pp 12342–12347 DOI: 10.1021/jp063930z

Quantitative Structure−Activity (Affinity) Relationship (QSAR) Study on Protonation and Cationization of α-Amino Acids Fung-Ming Siu and Chi-Ming Che pp 12348–12354 DOI: 10.1021/jp064332n Supporting Info

Issue 45

Two-Dimensional Fluorescence (Excitation/Emission) Spectroscopy as a Probe of Complex Chemical Environments Neil J. Reilly, Timothy W. Schmidt, and Scott H. Kable pp 12355–12359 DOI: 10.1021/jp064411z

Theoretical Study on the Excitation Energies of Six Tautomers of Guanine: Evidence for the Assignment of the Rare Tautomers Hui Chen and Shuhua Li pp 12360–12362 DOI: 10.1021/jp064513p Supporting Info

Solvent Mediated Intramolecular Photoinduced Electron Transfer in a Fluorene-Perylene Bisimide Derivative Edda E. Neuteboom, Stefan C. J. Meskers, Edwin H. A. Beckers, Stéphanie Chopin, and René A. J. Janssen pp 12363–12371 DOI: 10.1021/jp061905n Supporting Info

Ultrafast Electron-Transfer and Solvent Adiabaticity Effects in Viologen Charge-Transfer Complexes Aravindan Ponnu, Jiha Sung, and Kenneth G. Spears pp 12372–12384 DOI: 10.1021/jp0617322

Effect of Strain on the Photoisomerization and Stability of a Congested Azobenzenophane: A Combined Experimental and Computational Study Elisa Bassotti, Paola Carbone, Alberto Credi, Marco Di Stefano, Stefano Masiero, Fabrizia Negri, Giorgio Orlandi, and Gian Piero Spada pp 12385–12394 DOI: 10.1021/jp062428b

Infrared and Ultraviolet Absorptions of Matrix Isolated C6O2 Dmitry Strelnikov, Roman Reusch, and Wolfgang Krätschmer pp 12395–12399 DOI: 10.1021/jp063676a Supporting Info

Terahertz-Laser Control of Large Amplitude Vibrational Motion in the Sub-One-Cycle Pulse Limit N. Došlić pp 12400–12405 DOI: 10.1021/jp064363i

A Theoretical Investigation of p-Hydroxyphenacyl Caged Phototrigger Compounds: An Examination of the Excited State Photochemistry of p-Hydroxyphenacyl Acetate Xuebo Chen, Chensheng Ma, Wai Ming Kwok, Xiangguo Guan, Yong Du, and David Lee Phillips pp 12406–12413 DOI: 10.1021/jp064490e Supporting Info

Simultaneous Measurements of Visible (400−700 nm) and Infrared (3.4 μm) NO2 Absorption Denis G. Dufour, James R. Drummond, C. Thomas McElroy, Clive Midwinter, Peter F. Bernath, Kaley A. Walker, and Caroline Nowlan pp 12414–12418 DOI: 10.1021/jp0634306

Multireference Configuration Interaction Calculation of the 2A‘ ‘−2A‘ ‘ Transition of Halogen- and Methyl-Substituted Vinoxy Radicals Makoto Yamaguchi, Satoshi Inomata, and Nobuaki Washida pp 12419–12426 DOI: 10.1021/jp0647840 Supporting Info

Gas-Phase Ion Chemistry of BF3/NH3 Mixtures Federico Pepi, Andreina Ricci, Stefania Garzoli, and Marzio Rosi pp 12427–12433 DOI: 10.1021/jp0648036

Variable Temperature and EPR Frequency Study of Two Aqueous Gd(III) Complexes with Unprecedented Sharp Lines Alain Borel, Hoon Kang, Christelle Gateau, Marinella Mazzanti, R. B. Clarkson, and R. Linn Belford pp 12434–12438 DOI: 10.1021/jp065445+ Supporting Info

Theoretical Study on the Mechanism for the Addition Reaction of SiH3 with Propylene and Acetic Acid Yongjun Liu, Zhiguo Wang, and Yourui Suo pp 12439–12442 DOI: 10.1021/jp063623t Supporting Info

Atmospheric Chemistry of n-CxF2x+1CHO (x = 1, 2, 3, 4): Fate of n-CxF2x+1C(O) Radicals M. D. Hurley, J. C. Ball, and T. J. Wallington, M. P. Sulbaek Andersen and O. J. Nielsen, D. A. Ellis, J. W. Martin, and S. A. Mabury pp 12443–12447 DOI: 10.1021/jp064029m

Nucleation Simulations Using the Fluid Dynamics Software FLUENT with the Fine Particle Model FPM Erik Herrmann, Heikki Lihavainen, Antti-Pekka Hyvärinen, Ilona Riipinen, Martin Wilck, Frank Stratmann, and Markku Kulmala pp 12448–12455 DOI: 10.1021/jp064604m

Combined Kinetic Analysis of Solid-State Reactions: A Powerful Tool for the Simultaneous Determination of Kinetic Parameters and the Kinetic Model without Previous Assumptions on the Reaction Mechanism L. A. Pérez-Maqueda, J. M. Criado, and P. E. Sánchez-Jiménez pp 12456–12462 DOI: 10.1021/jp064792g

Theoretical Investigations on Thermal Rearrangement Reactions of (Aminomethyl)silane Yongming Yu and Shengyu Feng pp 12463–12469 DOI: 10.1021/jp065454i Supporting Info

TD-DFT Description of Photoabsorption and Electron Transfer in a Covalently Bonded Porphyrin−Fullerene Dyad Oana Cramariuc, Terttu I. Hukka, Tapio T. Rantala, and Helge Lemmetyinen pp 12470–12476 DOI: 10.1021/jp062834v

Thermochemistry of 2,5-Thiophenedicarboxylic Acid María Victoria Roux, Manuel Temprado, Pilar Jiménez, Concepción Foces-Foces, Rafael Notario, Sergey P. Verevkin, and Joel F. Liebman pp 12477–12483 DOI: 10.1021/jp0636524

Hydration Phenomena of Sodium and Potassium Hydroxides by Water Molecules Anupriya Kumar, Mina Park, Joo Youn Huh, Han Myoung Lee, and Kwang S. Kim pp 12484–12493 DOI: 10.1021/jp063726b Supporting Info

Spectroscopic and Theoretical Studies of the Zn(II) Chelation with Hydroxyflavones Christine Lapouge, Laetitia Dangleterre, and Jean-Paul Cornard pp 12494–12500 DOI: 10.1021/jp064362q

Activation of Methane by the Iron Dimer Cation. A Theoretical Study Sandro Chiodo, Ivan Rivalta, Maria del Carmen Michelini, Nino Russo, and Emilia Sicilia, Jesus M. Ugalde pp 12501–12511 DOI: 10.1021/jp064611a

An ab Initio Benchmark Study of Hydrogen Bonded Formamide Dimers Jann A. Frey and Samuel Leutwyler pp 12512–12518 DOI: 10.1021/jp064730q Supporting Info

Estimation of Intramolecular Hydrogen Bond Energy via Molecular Tailoring Approach Milind M. Deshmukh, Shridhar R. Gadre, and Libero J. Bartolotti pp 12519–12523 DOI: 10.1021/jp065836o Supporting Info

Ab Initio Molecular Orbital Investigation of the Amine-Alanes (CH3)nH3-nAlNX3 and Phosphane-Alanes (CH3)nH3-nAlPX3 (X = H, F, and Cl; n = 0−3) Complexes A. F. Jalbout and A. Boutalib pp 12524–12527 DOI: 10.1021/jp063882i

Theoretical Investigation of the Binding Energies of the Iodide Ion and Xenon Atom with Decaborane Ilias Sioutis and Russell M. Pitzer pp 12528–12534 DOI: 10.1021/jp064437q

Theoretical Thermodynamics and the Nature of Interactions of the Quasi-Binary NaCl−SnCl2 System Julia Saloni, Szczepan Roszak, Miroslaw Miller, and Jerzy Leszczynski pp 12535–12539 DOI: 10.1021/jp065180z

Solute Dependence of Mobility of Solvent Molecules in Solvophobic Solute Solutions: Dielectric Relaxation of Nonpolar Solute/Alcohol Mixtures. A. Nagao, T. Yamaguchi, T. Matsuoka, and S. Koda: p 12540 DOI: 10.1021/jp065294a

Issue 46

Formation of Low-Temperature Cirrus from H2SO4/H2O Aerosol Droplets A. Bogdan, M. J. Molina, K. Sassen, and M. Kulmala pp 12541–12542 DOI: 10.1021/jp065898e

Karplus-Type Equations for 1J(X−Y) in Molecules HmX−YHn: (X, Y = N, O, P, S) Janet E. Del Bene and José Elguero pp 12543–12545 DOI: 10.1021/jp066503u

Dynamics of Insertion Reactions of H2 Molecules with Excited Atoms F. J. Aoiz and L. Bañares, V. J. Herrero pp 12546–12565 DOI: 10.1021/jp063815o Supporting Info

Solvent Effect on the Photochemical Properties of Symmetrically Substituted trans-3,3‘,5,5‘-Tetramethoxystilbene Junpei Hayakawa, Masashi Ikegami, Takuo Mizutani, Md. Wahadoszamen, Atsuya Momotake, Yoshinobu Nishimura, and Tatsuo Arai pp 12566–12571 DOI: 10.1021/jp065075p

Microwave Spectrum, Structure, and Quantum Chemical Studies of a Compound of Potential Astrochemical and Astrobiological Interest: Z-3-Amino-2-propenenitrile Eva Askeland, Harald Møllendal, Einar Uggerud, Jean-Claude Guillemin, Juan-Ramon Aviles Moreno, Jean Demaison, and Thérèse R. Huet pp 12572–12584 DOI: 10.1021/jp064152d Supporting Info

Reactions of Gadolinium Atoms and Dimers with CO: Formation of Gadolinium Carbonyls and Photoconversion to CO Activated Molecules Xi Jin, Ling Jiang, Qiang Xu, and Mingfei Zhou pp 12585–12591 DOI: 10.1021/jp064751k

Absorption Studies of Neutral Retinal Schiff Base Chromophores Iben B. Nielsen, Michael Åxman Petersen, Lutz Lammich, Mogens Brøndsted Nielsen, and Lars H. Andersen pp 12592–12596 DOI: 10.1021/jp064901r

IR Spectroscopy of Hydrogen-Bonded 2-Fluoropyridine−Methanol Clusters Yoshinori Nibu, Ryosuke Marui, and Hiroko Shimada pp 12597–12602 DOI: 10.1021/jp065042+

Observation of Cysteine Thiolate and -S···H−O Intermolecular Hydrogen Bond Hin-Koon Woo, Kai-Chung Lau, Xue-Bin Wang, and Lai-Sheng Wang pp 12603–12606 DOI: 10.1021/jp0643799

Negative Droplets from Positive Electrospray Joshua T. Maze, Thaddeus C. Jones, and Martin F. Jarrold pp 12607–12612 DOI: 10.1021/jp064581b

Computational Study of Noncovalent Complexes between Formamide and Formic Acid Elsa Sánchez-García, Luis A. Montero, and Wolfram Sander pp 12613–12622 DOI: 10.1021/jp0553636

Hydrogen Bonding in Substituted Formic Acid Dimers L. Senthilkumar, Tapan K. Ghanty, Swapan K. Ghosh, and P. Kolandaivel pp 12623–12628 DOI: 10.1021/jp061285q Supporting Info

Electronic Structure of the [MNH2]+ (M = Sc−Cu) Complexes Marc F. A. Hendrickx and Sergiu Clima pp 12629–12635 DOI: 10.1021/jp062452p

A Topological Investigation of the Nonlinear Optical Compound: Iodoform Octasulfur David J. Wolstenholme, Katherine N. Robertson, Eduardo Mesa Gonzalez, and T. Stanley Cameron pp 12636–12643 DOI: 10.1021/jp064181o Supporting Info

Theoretical Studies of the Transition-State Structures and Free Energy Barriers for Base-Catalyzed Hydrolysis of Amides Ying Xiong and Chang-Guo Zhan pp 12644–12652 DOI: 10.1021/jp063140p

Photochemical Isomerization Reactions of Cyanopyrroles: A Theoretical Study Ming-Der Su pp 12653–12661 DOI: 10.1021/jp063674q Supporting Info

Ab Initio Quantum Chemical Investigation of the Ground and Excited States of Salicylic Acid Dimer Shruti Maheshwary, U. Lourderaj, and N. Sathyamurthy pp 12662–12669 DOI: 10.1021/jp063523n

Geometries and Electronic Properties of the Tungsten-Doped Germanium Clusters: WGen (n = 1−17) Jin Wang and Ju-Guang Han pp 12670–12677 DOI: 10.1021/jp0636219

Si−O Bonded Interactions in Silicate Crystals and Molecules: A Comparison G. V. Gibbs, D. Jayatilaka, M. A. Spackman, D. F. Cox, and K. M. Rosso pp 12678–12683 DOI: 10.1021/jp063881q

Electronic Structure and Spectroscopic Properties of the Two Structural Isomers of Donor−Acceptor Substituted Sesquifulvalene in the Gas and Solution Phases - A Case Study of Sudden Polarization Tapas Kar, Nabamita Panja, and Prasanta Kumar Nandi pp 12684–12692 DOI: 10.1021/jp0640124 Supporting Info

Detailed Kinetic Study of the Ring Opening of Cycloalkanes by CBS-QB3 Calculations B. Sirjean, P. A. Glaude, M. F. Ruiz-Lopez, and R. Fournet pp 12693–12704 DOI: 10.1021/jp0651081 Supporting Info

Arene−Cation Interactions of Positive Quadrupole Moment Aromatics and Arene−Anion Interactions of Negative Quadrupole Moment Aromatics Aimee Clements and Michael Lewis pp 12705–12710 DOI: 10.1021/jp065175v Supporting Info

Issue 47

Stochastic Analysis of the Parity-Violating Energy Differences between Enantiomers and Its Implications for the Origin of Biological Chirality Gábor Lente pp 12711–12713 DOI: 10.1021/jp0658344 Supporting Info

Shedding Light on Biomolecule Conformational Dynamics Using Fluorescence Measurements of Trapped Ions Anthony T. Iavarone, Denis Duft, and Joel H. Parks pp 12714–12727 DOI: 10.1021/jp064933e

Ion Yields of Thin MALDI Samples: Dependence on Matrix and Metal Substrate and Implications for Models R. Knochenmuss, G. McCombie, and M. Faderl pp 12728–12733 DOI: 10.1021/jp064760t

Photoinduced Electron Transfer and Excitation Energy Transfer in Directly Linked Zinc Porphyrin/Zinc Phthalocyanine Composite Fuyuki Ito, Yukihide Ishibashi, Sazzadur Rahman Khan, Hiroshi Miyasaka, Kazuya Kameyama, Mitsuhiko Morisue, Akiharu Satake, Kazuya Ogawa, and Yoshiaki Kobuke pp 12734–12742 DOI: 10.1021/jp062822+

Proton-Transfer Reaction of 4-Methyl 2,6-Diformyl Phenol in Cyclodextrin Nanocage Madhuri Mukhopadhyay, Debi Banerjee, and Samaresh Mukherjee pp 12743–12751 DOI: 10.1021/jp063724r

Degenerate Electron Exchange Reaction of n-Alkane Radical Cations in Solution Vsevolod I. Borovkov, Nina P. Gritsan, Iliya V. Yeletskikh, Viktor A. Bagryansky, and Yuri N. Molin pp 12752–12759 DOI: 10.1021/jp0638944

Intramolecular Charge Transfer and Dielectric Solvent Relaxation in n-Propyl Cyanide. N-Phenylpyrrole and 4-Dimethylamino-4‘-cyanostilbene Sergey I. Druzhinin, Victor A. Galievsky, Toshitada Yoshihara, and Klaas A. Zachariasse pp 12760–12768 DOI: 10.1021/jp0652547 Supporting Info

Ultrafast Structural Dynamics of Photochromic Indolylfulgimides Studied by Vibrational Spectroscopy and DFT Calculations Florian O. Koller, Wolfgang J. Schreier, Tobias E. Schrader, Arne Sieg, Stephan Malkmus, Christine Schulz, Steffen Dietrich, Karola Rück-Braun, Wolfgang Zinth, and Markus Braun pp 12769–12776 DOI: 10.1021/jp0657787

Electron Spectroscopy, Molecular Structures, and Binding Energies of Al- and Cu-Imidazole Xu Wang, Jung Sup Lee, and Dong-Sheng Yang pp 12777–12784 DOI: 10.1021/jp0649605 Supporting Info

Group 4 Transition-Metal Atom Reactions with CS2 and OCS: Infrared Spectra and Density Functional Calculations of SMCS, SM-(η2-CS), SMCO, and OMCS in Solid Argon Alexander B. Baker and Lester Andrews pp 12785–12792 DOI: 10.1021/jp064433l

Spectroscopic Identification of Carbenium and Ammonium Isomers of Protonated Aniline (AnH+): IR Spectra of Weakly Bound AnH+−Ln Clusters (L = Ar, N2) Felix M. Pasker, Nicola Solcà, and Otto Dopfer pp 12793–12804 DOI: 10.1021/jp064571a

Proton Transfer Mediated by the Vibronic Coupling in Oxygen Core Ionized States of Glyoxalmonoxime Studied by Infrared−X-ray Pump−Probe Spectroscopy V. C. Felicíssimo, F. F. Guimarães, A. Cesar, F. Gel'mukhanov, and H. Ågren pp 12805–12813 DOI: 10.1021/jp065036d

Anion Photoelectron Spectroscopy and Density Functional Investigation of Vanadium Carbide Clusters K. L. Knappenberger, Jr., C. E. Jones, Jr., M. A. Sobhy, I. Iordanov, J. Sofo, and A. W. Castleman, Jr. pp 12814–12821 DOI: 10.1021/jp065273g

Ring-Expansion Reactions in the Thermal Decomposition of tert-Butyl-1,3-cyclopentadiene W. Sean McGivern, Jeffrey A. Manion, and Wing Tsang pp 12822–12831 DOI: 10.1021/jp0633695 Supporting Info

Gas-Phase Reactions of Atomic Lanthanide Cations with CO2 and CS2: Room-Temperature Kinetics and Periodicities in Reactivity Ping Cheng, Gregory K. Koyanagi, and Diethard K. Bohme pp 12832–12838 DOI: 10.1021/jp0637431

Contribution to the Chemistry of the Belousov−Zhabotinsky Reaction. Products of the Ferriin−Bromomalonic Acid and the Ferriin−Malonic Acid Reactions László Hegedüs, Horst-Dieter Försterling, Lavinia Onel, Mária Wittmann, and Zoltán Noszticzius pp 12839–12844 DOI: 10.1021/jp064708x

Kinetics and Mechanisms of CF3CHFOCH3, CF3CHFOC(O)H, and FC(O)OCH3 Reactions with OH Radicals L. Chen, S. Kutsuna, K. Tokuhashi, and A. Sekiya pp 12845–12851 DOI: 10.1021/jp064917h

Absolute Rate Coefficient of the OH + CH3C(O)OH Reaction at T = 287−802 K. The Two Faces of Pre-reactive H-Bonding Victor G. Khamaganov, Vung Xuan Bui, Shaun A. Carl, and Jozef Peeters pp 12852–12859 DOI: 10.1021/jp064922l

Computed Structures of Two Known Yb@C74 Isomers Zdeněk Slanina, Filip Uhlík, and Shigeru Nagase pp 12860–12863 DOI: 10.1021/jp062730k

Binding Energies of First Row Diatomics in the Light of the Interacting Quantum Atoms Approach A. Martín Pendás, E. Francisco, and M. A. Blanco pp 12864–12869 DOI: 10.1021/jp063607w

Hydride Affinities of Some Substituted Alkynes: Prediction by DFT Calculations and Rationalization by Triadic Formula Robert Vianello, Nena Peran, and Zvonimir B. Maksić pp 12870–12881 DOI: 10.1021/jp064463o

Full Spectral Decomposition of Ring Currents E. Steiner, A. Soncini, and P. W. Fowler pp 12882–12886 DOI: 10.1021/jp063760q Supporting Info

Study of Hydrogen Bonding in Liquid Crystalline Solvent by Fourier Transform Infrared Spectroscopy Guillaume Palaprat, Jean-Daniel Marty, Corinne Routaboul, Armand Lattes, Anne-Françoise Mingotaud, and Monique Mauzac pp 12887–12890 DOI: 10.1021/jp063987l

Theoretical Studies on the Ene Reaction Mechanisms of Propene and Cyclopropene with Ethylene and Cyclopropene: Concerted or Stepwise Shogo Sakai pp 12891–12899 DOI: 10.1021/jp064588t

Time-Dependent Density Functional Theory Study of Fe2(CO)9 Low-Lying Electronic Excited States Luca Bertini, Claudio Greco, Luca De Gioia, and Piercarlo Fantucci pp 12900–12907 DOI: 10.1021/jp0646022

Time Dependent Density Functional Theory Modeling of Specific Rotation and Optical Rotatory Dispersion of the Aromatic Amino Acids in Solution Matthew D. Kundrat and Jochen Autschbach pp 12908–12917 DOI: 10.1021/jp064636+

A Combined QM/MM Molecular Dynamics Simulations Study of Nitrate Anion (NO3-) in Aqueous Solution Anan Tongraar, Piyawan Tangkawanwanit, and Bernd Michael Rode pp 12918–12926 DOI: 10.1021/jp064779w

Calculation of Electron Affinities of Polycyclic Aromatic Hydrocarbons and Solvation Energies of Their Radical Anion Leon D. Betowski, Mark Enlow, Lee Riddick, and Donald H. Aue pp 12927–12946 DOI: 10.1021/jp065785v Supporting Info

Transverse Acoustic Modes of Biogenic and α,ω-Polyamines: A Study by Inelastic Neutron Scattering and Raman Spectroscopies Coupled to DFT Calculations Luís A. E. Batista de Carvalho, M. Paula M. Marques, and John Tomkinson pp 12947–12954 DOI: 10.1021/jp064837d

σ- and π-Bond Strengths in Main Group 3−5 Compounds Daniel J. Grant and David A. Dixon pp 12955–12962 DOI: 10.1021/jp065085q Supporting Info

Frequency Analysis of Amide-Linked Rotaxane Mimetics Werner Reckien, Barbara Kirchner, and Sigrid D. Peyerimhoff pp 12963–12970 DOI: 10.1021/jp065327m

Donor−Acceptor−Donor Tetrazines Containing a Ferrocene Unit: Synthesis, Electrochemical and Spectroscopic Properties Izabela Janowska, Fabien Miomandre, Gilles Clavier, Pierre Audebert, Janusz Zakrzewski, Khuyen Hoang Thi, and Isabelle Ledoux-Rak pp 12971–12975 DOI: 10.1021/jp062186f

Issue 48

Combined Genetic Algorithm and Multiple Linear Regression (GA-MLR) Optimizer: Application to Multi-exponential Fluorescence Decay Surface Jacek J. Fisz pp 12977–12985 DOI: 10.1021/jp063998e

Conformational Analysis. 24. Structure and Composition of Gaseous Oxalyl Fluoride, C2F2O2: Electron-Diffraction Investigation Augmented by Data from Microwave Spectroscopy and Molecular Orbital Calculations Dwayne T. Friesen, Tom R. Borgers, Lise Hedberg, and Kenneth Hedberg pp 12986–12991 DOI: 10.1021/jp062575+ Supporting Info

IR Spectrum of the H5O2+ Cation in the Context of Proton Disolvates L−H+−L Evgenii S. Stoyanov and Christopher A. Reed pp 12992–13002 DOI: 10.1021/jp062879w

Toroidal Hopping of a Single Hole through the Circularly-Arrayed Naphthyl Groups in Hexanaphthylbenzene Cation Radical Vincent J. Chebny, Ruchi Shukla, and Rajendra Rathore pp 13003–13006 DOI: 10.1021/jp063654o Supporting Info

Investigation of the UV/Visible Absorption Spectra of Merocyanine Dyes Using Time-Dependent Density Functional Theory Maxime Guillaume and Benoît Champagne, Freddy Zutterman pp 13007–13013 DOI: 10.1021/jp064059p

Fingerprints of Delocalized Transition States in Quantum Dynamics Hermann Frank von Horsten, Guntram Rauhut, and Bernd Hartke pp 13014–13021 DOI: 10.1021/jp063051c

Temperature-Dependent Complex Indices of Refraction for Crystalline (NH4)2SO4 M. E. Earle, R. G. Pancescu, B. Cosic, A. Y. Zasetsky, and J. J. Sloan pp 13022–13028 DOI: 10.1021/jp064704s Supporting Info

Kinetic and Product Study of the Gas-Phase Reactions of OH Radicals, NO3 Radicals, and O3 with (C2H5O)2P(S)CH3 and (C2H5O)3PS Sara M. Aschmann and Roger Atkinson pp 13029–13035 DOI: 10.1021/jp065382v

Theoretical Study on the Optoelectronic Properties of Electron-Withdrawing Substituted Diethynylfluorenyl Gold(I) Complexes Yi Liao, Guo-Chun Yang, Ji-Kang Feng, Li-Li Shi, Shuang-Yang Yang, Li Yang, and Li Yang, and Ai-Min Ren pp 13036–13044 DOI: 10.1021/jp061326i Supporting Info

Excited-State Ab Initio Calculations and Multidimensional Franck−Condon Simulations on Guanine Igor Pugliesi and Klaus Müller-Dethlefs pp 13045–13057 DOI: 10.1021/jp062494d Supporting Info

Enthalpies of Formation, Bond Dissociation Energies, and Molecular Structures of the n-Aldehydes (Acetaldehyde, Propanal, Butanal, Pentanal, Hexanal, and Heptanal) and Their Radicals Gabriel da Silva and Joseph W. Bozzelli pp 13058–13067 DOI: 10.1021/jp063772b Supporting Info

Theoretical Study of the Antioxidant Properties of Pyridoxine Jon M. Matxain, Mikael Ristilä, Åke Strid, and Leif A. Eriksson pp 13068–13072 DOI: 10.1021/jp065115p Supporting Info

Molecular Electrostatic Potentials and Hydrogen Bonding in α-, β-, and γ-Cyclodextrins Rahul V. Pinjari, Kaustubh A. Joshi, and Shridhar P. Gejji pp 13073–13080 DOI: 10.1021/jp065169z

A Coupled Car-Parrinello Molecular Dynamics and EXAFS Data Analysis Investigation of Aqueous Co2+ Riccardo Spezia, Magali Duvail, Pierre Vitorge, Thierry Cartailler, Jeanine Tortajada, Giovanni Chillemi, Paola D‘Angelo, and Marie-Pierre Gaigeot pp 13081–13088 DOI: 10.1021/jp064688z

DFT/TDDFT Study of LanthanideIII Mono- and Bisporphyrin Complexes Meng-Sheng Liao, John D. Watts, and Ming-Ju Huang pp 13089–13098 DOI: 10.1021/jp0632236 Supporting Info

The Nature of Variations of Ammonia Proton Affinity in an Argon Environment Jaroslaw J. Szymczak, Jan Urban, Szczepan Roszak, and Jerzy Leszczynski pp 13099–13105 DOI: 10.1021/jp057166c Supporting Info

Asymptotic Extrapolation Scheme for Large-Scale Calculations with Hybrid Coupled Cluster and Molecular Dynamics Simulations Karol Kowalski and Marat Valiev pp 13106–13111 DOI: 10.1021/jp064266p

Interpretation of the Gas-Phase Solvent Deuterium Kinetic Isotope Effects in the SN2 Reaction Mechanism: Comparison of Theoretical and Experimental Results in the Reaction of Microsolvated Fluoride Ions with Methyl Halides Gustavo E. Davico pp 13112–13121 DOI: 10.1021/jp0627168 Supporting Info

Thermosolvatochromism of Betaine Dyes Revisited: Theoretical Calculations of the Concentrations of Alcohol−Water Hydrogen-bonded Species and Application to Solvation in Aqueous Alcohols Erick L. Bastos, Priscilla L. Silva, and Omar A. El Seoud: p 13122 DOI: 10.1021/jp068091v

Issue 49

Superabsorbing Fullerenes: Spectral and Kinetic Characterization of Photoinduced Interactions in Perylenediimide−Fullerene-C60 Dyads Jérôme Baffreau, Stéphanie Leroy-Lhez, Piétrick Hudhomme, Michiel M. Groeneveld, Ivo H. M. van Stokkum, and René M. Williams pp 13123–13125 DOI: 10.1021/jp066415+ Supporting Info

Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States Yan Zhao and Donald G. Truhlar pp 13126–13130 DOI: 10.1021/jp066479k Supporting Info

Classical vs Quantum Vibrational Energy Relaxation Pathways in Solvated Polyatomic Molecules Being J. Ka and Eitan Geva pp 13131–13138 DOI: 10.1021/jp063907d

Ultrafast Electron Transfer in a Nanocavity. Dimethylaniline to Coumarin Dyes in Hydroxypropyl γ-Cyclodextrin Subhadip Ghosh, Sudip Kumar Mondal, Kalyanasis Sahu, and Kankan Bhattacharyya pp 13139–13144 DOI: 10.1021/jp064412r

Ultrafast Intersystem Crossing in 9,10-Anthraquinones and Intramolecular Charge Separation in an Anthraquinone-Based Dyad Hendrik J. van Ramesdonk, Bartholomeus H. Bakker, Michiel M. Groeneveld, Jan W. Verhoeven, Ben D. Allen, James P. Rostron, and Anthony Harriman pp 13145–13150 DOI: 10.1021/jp0663098 Supporting Info

Infrared Spectra and Density Functional Calculations of CH2=MHX and CHMH2X Complexes Prepared in Reactions of Methyl Halides with Mo and W Atoms Han-Gook Cho and Lester Andrews pp 13151–13162 DOI: 10.1021/jp064085n Supporting Info

Computational Study of the Reaction of Atomic Oxygen with Acetone in the Gas Phase Hua Hou, Yuzhen Li, and Baoshan Wang pp 13163–13171 DOI: 10.1021/jp065346w Supporting Info

Effects of Conjugation in Length and Dimension on Spectroscopic Properties of Fluorene-Based Chromophores from Experiment and Theory Kiet A. Nguyen, Joy E. Rogers, Jonathan E. Slagle, Paul N. Day, Ramamurthi Kannan, Loon-Seng Tan, Paul A. Fleitz, and Ruth Pachter pp 13172–13182 DOI: 10.1021/jp0642645 Supporting Info

Vibrational Structures of Dimethyl Sulfide and Ethylene Sulfide Cations Studied by Vacuum-Ultraviolet Mass-Analyzed Threshold Ionization (MATI) Spectroscopy Sunyoung Choi, Kyo-Won Choi, and Sang Kyu Kim, Sangyoon Chung and Sungyul Lee pp 13183–13187 DOI: 10.1021/jp0651079

Rotational Spectra and Conformational Structures of 1-Phenyl-2-propanol, Methamphetamine, and 1-Phenyl-2-propanone M. J. Tubergen, R. J. Lavrich, D. F. Plusquellic, and R. D. Suenram pp 13188–13194 DOI: 10.1021/jp064810u Supporting Info

Temporary Anion States and Dissociative Electron Attachment to Isothiocyanates Alberto Modelli and Derek Jones pp 13195–13201 DOI: 10.1021/jp064961x

Systematic Approach To Obtain Analytic Solutions of Quasi Steady State Species in Reduced Mechanisms Tianfeng Lu and Chung K. Law pp 13202–13208 DOI: 10.1021/jp064482y

Measurement of the Concentration of Mn2+ and Mn3+ in the Manganese-Catalyzed 1,4-Cyclohexanedione−Acid−Bromate Reaction Using Redox-Triggered Magnetic Resonance Spectroscopy Melanie M. Britton pp 13209–13214 DOI: 10.1021/jp065197h

Heterogeneous Chemistry of Butanol and Decanol with Sulfuric Acid: Implications for Secondary Organic Aerosol Formation Nicholas P. Levitt, Jun Zhao, and Renyi Zhang pp 13215–13220 DOI: 10.1021/jp065245y

Rate Coefficient for the Reaction SiO + Si2O2 at T = 10−1000 K André S. Pimentel, Francisco das C. A. Lima, and Albérico B. F. da Silva pp 13221–13226 DOI: 10.1021/jp065462z

Electronic Structure of DNA Nucleobases and Their Dinucleotides Explored by Soft X-ray Spectroscopy Yoshihisa Harada, Tomoyuki Takeuchi, Hiori Kino, Akiko Fukushima, Kaoru Takakura, Kotaro Hieda, Aiko Nakao, Shik Shin, and Hidetoshi Fukuyama pp 13227–13231 DOI: 10.1021/jp062720j

Polyacene Spacers in Intramolecular Magnetic Coupling Md. Ehesan Ali and Sambhu N. Datta pp 13232–13237 DOI: 10.1021/jp0633594 Supporting Info

Conical Intersections in Thymine Serhiy Perun and Andrzej L. Sobolewski, Wolfgang Domcke pp 13238–13244 DOI: 10.1021/jp0633897 Supporting Info

Ionic−Covalent Character of Metal and Nonmetal Oxides J. A. Duffy pp 13245–13248 DOI: 10.1021/jp063846j

Inelastic Electron Tunneling Spectroscopy and Vibrational Coupling Liuming Yan pp 13249–13252 DOI: 10.1021/jp0646675

Theoretical and Experimental Studies of the Spin Trapping of Inorganic Radicals by 5,5-Dimethyl-1-Pyrroline N-Oxide (DMPO). 1. Carbon Dioxide Radical Anion Frederick A. Villamena, Edward J. Locigno, Antal Rockenbauer, Christopher M. Hadad, and Jay L. Zweier pp 13253–13258 DOI: 10.1021/jp064892m Supporting Info

The p-Difluorobenzene−Argon S1 Excited State Intermolecular Potential Energy Surface José Luis Cagide Fajín and Berta Fernández, Peter M. Felker pp 13259–13263 DOI: 10.1021/jp064897j

Group Additivity Methods without Group Values Ilie Fishtik pp 13264–13269 DOI: 10.1021/jp0649753 Supporting Info

Aromatic Hydrocarbon Nitration under Tropospheric and Combustion Conditions. A Theoretical Mechanistic Study Giovanni Ghigo, Mauro Causà, Andrea Maranzana, and Glauco Tonachini pp 13270–13282 DOI: 10.1021/jp064459c Supporting Info

Do Hydroxyl Radical−Water Clusters, OH(H2O)n, n = 1−5, Exist in the Atmosphere? Marco A. Allodi, Meghan E. Dunn, Jovan Livada, Karl N. Kirschner, and George C. Shields pp 13283–13289 DOI: 10.1021/jp064468l Supporting Info

Rate-Determining Cooperative Effects of Bimolecular Reactions in Solution Carlo Canepa pp 13290–13294 DOI: 10.1021/jp063120n

Relativistic Study on Emission Mechanism in Palladium and Platinum Complexes Takeshi Matsushita, Toshio Asada, and Shiro Koseki pp 13295–13302 DOI: 10.1021/jp0632992 Supporting Info

Theoretical Study on Molecular Property of Protactinium(V) and Uranium(VI) Oxocations: Why Does Protactinium(V) Form Monooxo Cations in Aqueous Solution? Takashi Toraishi, Takao Tsuneda, and Satoru Tanaka pp 13303–13309 DOI: 10.1021/jp0641435 Supporting Info

Stereoisomer Discrimination in Complexes of Halogen-Substituted Difuranes and Li or Na Cations Isabel Rozas, Ibon Alkorta, and José Elguero pp 13310–13316 DOI: 10.1021/jp064386x Supporting Info

TDDFT Studies of Absorption and SERS Spectra of Pyridine Interacting with Au20 Christine M. Aikens and George C. Schatz pp 13317–13324 DOI: 10.1021/jp065206m Supporting Info

Thermodynamic Functions of Conformational Changes: Conformational Network of Glycine Diamide Folding, Entropy Lowering, and Informational Accumulation Szilard N. Fejer, Imre G. Csizmadia, and Bela Viskolcz pp 13325–13331 DOI: 10.1021/jp065595k Supporting Info

DFT Studies on the Magnetic Exchange Across the Cyanide Bridge Mihail Atanasov, Peter Comba, and Claude A. Daul pp 13332–13340 DOI: 10.1021/jp066020q Supporting Info

Issue 50

Fast Processes and Intermediates in Photochemistry of 7-Dimethyl-germanorbornadiene Margarita V. Kaletina, Victor F. Plyusnin, Vyacheslav P. Grivin, Valeriy V. Korolev, and Tatyana V. Leshina pp 13341–13348 DOI: 10.1021/jp0604950

Singlet−Triplet Splittings and Their Relevance to the Spin-Dependent Exciton Formation in Light-Emitting Polymers: An EOM/CCSD Study Liping Chen, Lingyun Zhu, and Zhigang Shuai pp 13349–13354 DOI: 10.1021/jp0652998

Site-Specific Hydrogen-Bonding Interaction between N-Acetylproline Amide and Protic Solvent Molecules: Comparisons of IR and VCD Measurements with MD Simulations Kwang-Im Oh, Jaebeom Han, Kyung-Koo Lee, Seungsoo Hahn, Hogyu Han, and Minhaeng Cho pp 13355–13365 DOI: 10.1021/jp065475c Supporting Info

Semiempirical Formula for the Estimation of Organic Radical Ion Mobility in Liquid n-Alkanes Vsevolod I. Borovkov pp 13366–13369 DOI: 10.1021/jp0665170

Asymmetry in Platinum Acetylide Complexes: Confinement of the Triplet Exciton to the Lowest Energy Ligand Thomas M. Cooper, Douglas M. Krein, Aaron R. Burke, Daniel G. McLean, Joy E. Rogers, and Jonathan E. Slagle pp 13370–13378 DOI: 10.1021/jp0654516 Supporting Info

Fluorescence Spectroscopic Properties and Crystal Structure of a Series of Donor−Acceptor Diphenylpolyenes Yoriko Sonoda, Midori Goto, Seiji Tsuzuki, and Nobuyuki Tamaoki pp 13379–13387 DOI: 10.1021/jp064937j Supporting Info

Theoretical IR Spectra for Water Clusters (H2O)n (n = 6−22, 28, 30) and Identification of Spectral Contributions from Different H-Bond Conformations in Gaseous and Liquid Water Annika Lenz and Lars Ojamäe pp 13388–13393 DOI: 10.1021/jp066372x Supporting Info

A Study of Cysteamine Ionization in Solution by Raman Spectroscopy and Theoretical Modeling Laurynas Riauba, Gediminas Niaura, Olegas Eicher-Lorka, and Eugenijus Butkus pp 13394–13404 DOI: 10.1021/jp063816g Supporting Info

Polar Group Enhanced Gas-Phase Acidities of Carboxylic Acids: An Investigation of Intramolecular Electrostatic Interaction Jianhua Ren pp 13405–13411 DOI: 10.1021/jp0624855

High-Resolution Infrared Study of Vinyl Fluoride in the 750−1050 cm-1 Region: Rovibrational Analysis and Resonances Involving the ν8, ν10, and ν11 Fundamentals Nicola Tasinato, Paolo Stoppa, A. Pietropolli Charmet, Santi Giorgianni, and Alberto Gambi pp 13412–13418 DOI: 10.1021/jp064013w

Dramatic Pressure-Dependent Quenching Effects in Supercritical CO2 Assessed by the Fluorescence of 4‘-Dimethylamino-3-hydroxyflavone. Thermodynamic versus Kinetics Control of Excited-State Intramolecular Proton Transfer Monica Barroso, Nitin Chattopadhyay, Andrey S. Klymchenko, Alexander P. Demchenko, Luis G. Arnaut, and Sebastião J. Formosinho pp 13419–13424 DOI: 10.1021/jp0643606

Photoion Photoelectron Coincidence Spectroscopy of Primary Amines RCH2NH2 (R = H, CH3, C2H5, C3H7, i-C3H7): Alkylamine and Alkyl Radical Heats of Formation by Isodesmic Reaction Networks Andras Bodi, James P. Kercher, Curtis Bond, Patcharica Meteesatien, Bálint Sztáray, and Tomas Baer pp 13425–13433 DOI: 10.1021/jp064739s Supporting Info

Effects of Hydrogen Bonding on the Ring Stretching Modes of Pyridine Erik R. Berg, Sarah A. Freeman, Daniel D. Green, and Darin J. Ulness pp 13434–13446 DOI: 10.1021/jp0655367 Supporting Info

Slow Manifold Structure in Explosive Kinetics. 1. Bifurcations of Points-at-Infinity in Prototypical Models F. Creta, A. Adrover, S. Cerbelli, M. Valorani, and M. Giona pp 13447–13462 DOI: 10.1021/jp0636064

Slow Manifold Structure in Explosive Kinetics. 2. Extension to Higher Dimensional Systems M. Giona, A. Adrover, F. Creta, and M. Valorani pp 13463–13474 DOI: 10.1021/jp063608o

Coexistence of Wave Propagation and Oscillation in the Photosensitive Belousov−Zhabotinsky Reaction on a Circular Route Satoshi Nakata, Sayaka Morishima, Takatoshi Ichino, and Hiroyuki Kitahata pp 13475–13478 DOI: 10.1021/jp0636221

Decomposition Behavior of M(DPM)n (DPM = 2,2,6,6-Tetramethyl-3,5-heptanedionato; n = 2, 3, 4) Yinzhu Jiang, Mingfei Liu, Yanyan Wang, Haizheng Song, Jianfeng Gao, and Guangyao Meng pp 13479–13486 DOI: 10.1021/jp064010j

S−S Bond Mesolysis in α,α‘-Dinaphthyl Disulfide Radical Anion Generated during γ-Radiolysis and Pulse Radiolysis in Organic Solution Minoru Yamaji, Sachiko Tojo, Kazuyuki Takehira, Seiji Tobita, Mamoru Fujitsuka, and Tetsuro Majima pp 13487–13491 DOI: 10.1021/jp0645770 Supporting Info

Mechanism of the OH-Initiated Oxidation of Glycolaldehyde over the Temperature Range 233−296 K Nadezhda I. Butkovskaya, Nicolas Pouvesle, Alexandre Kukui, and Georges Le Bras pp 13492–13499 DOI: 10.1021/jp064993k

Rate Constants and H Atom Branching Ratios of the Gas-Phase Reactions of Methylidyne CH(X2Π) Radical with a Series of Alkanes Jean-Christophe Loison, Astrid Bergeat, Françoise Caralp, and Yacine Hannachi pp 13500–13506 DOI: 10.1021/jp065831r

Utilizing Relativistic Effective Core Potentials for Accurate Calculations of Molecular Polarizabilities on Transition Metal Compounds Nicholas P. Labello, Antonio M. Ferreira, and Henry A. Kurtz pp 13507–13513 DOI: 10.1021/jp0611121

Induced Super-halogen Behavior of Metal Moieties in Halogen-Doped Clusters: LinI(-) and AlnI(-), n = 13, 1, 2, 3 Hobart Leung and Fedor Y. Naumkin pp 13514–13520 DOI: 10.1021/jp0631937

Host−Guest Complexation Affected by pH and Length of Spacer for Hydroxyazobenzene-Modified Cyclodextrins Tetsuo Kuwabara, Kazuyo Shiba, Hiroki Nakajima, Mayumi Ozawa, Naoya Miyajima, Masakazu Hosoda, Noriyuki Kuramoto, and Yasutada Suzuki pp 13521–13529 DOI: 10.1021/jp063892j

Optimizing the Performance of the Multiconfiguration Molecular Mechanics Method Oksana Tishchenko and Donald G. Truhlar pp 13530–13536 DOI: 10.1021/jp0640833

A Combined Experimental and Quantum Chemistry Study of Selenium Chemical Shift Tensors Bryan A. Demko, Klaus Eichele, and Roderick E. Wasylishen pp 13537–13550 DOI: 10.1021/jp064543s Supporting Info

Comparison of SCC-DFTB and NDDO-Based Semiempirical Molecular Orbital Methods for Organic Molecules Kurt W. Sattelmeyer, Julian Tirado-Rives, and William L. Jorgensen pp 13551–13559 DOI: 10.1021/jp064544k Supporting Info

Quantum Chemical Study of Low Temperature Oxidation Mechanism of Dibenzofuran Mohammednoor Altarawneh, Bogdan Z. Dlugogorski, Eric M. Kennedy, and John C. Mackie pp 13560–13567 DOI: 10.1021/jp065135r Supporting Info

Solid-State 23Na NMR Study of Sodium Lariat Ether Receptors Exhibiting Cation−π Interactions David L. Bryce, Samyuktha Adiga, Elizabeth K. Elliott, and George W. Gokel pp 13568–13577 DOI: 10.1021/jp065171q Supporting Info

Transferability of Quantum Topological Atoms in Terms of Electrostatic Interaction Energy Michel Rafat, Majeed Shaik, and Paul L. A. Popelier pp 13578–13583 DOI: 10.1021/jp0652190

Theoretical Insight into the Spectroscopy and Photochemistry of Isoalloxazine, the Flavin Core Ring Teresa Climent, Remedios González-Luque, Manuela Merchán, and Luis Serrano-Andrés pp 13584–13590 DOI: 10.1021/jp065772h Supporting Info

Photostability Via Sloped Conical Intersections: A Computational Study of the Excited States of the Naphthalene Radical Cation Katherine F. Hall, Martial Boggio-Pasqua, Michael J. Bearpark, and Michael A. Robb pp 13591–13599 DOI: 10.1021/jp064711g

Density Functional Theory Study of 14N Isotropic Hyperfine Coupling Constants of Organic Radicals L. Hermosilla, P. Calle, J. M. García de la Vega, and C. Sieiro pp 13600–13608 DOI: 10.1021/jp064900z Supporting Info

The Case of the Weak N−X Bond: Ab Initio, Semi-Experimental, and Experimental Equilibrium Structures of XNO (X = H, F, Cl, OH) and FNO2 Jean Demaison, Attila G. Császár, and Alix Dehayem-Kamadjeu pp 13609–13617 DOI: 10.1021/jp064769v

Thermochemistry of Acetonyl and Related Radicals Ahmed M. El-Nahas, Joseph W. Bozzelli, John M. Simmie, Maria V. Navarro, Gráinne Black, and Henry J. Curran pp 13618–13623 DOI: 10.1021/jp065003y Supporting Info

Thermochemistry and Kinetics of Hydrogen Abstraction by Methyl Radical from Polycyclic Aromatic Hydrocarbons Karen Hemelsoet, Veronique Van Speybroeck, Damian Moran, Guy B. Marin, Leo Radom, and Michel Waroquier pp 13624–13631 DOI: 10.1021/jp065141n Supporting Info

Ground-State Enthalpies: Evaluation of Electronic Structure Approaches with Emphasis on the Density Functional Method B. Delley pp 13632–13639 DOI: 10.1021/jp0653611 Supporting Info

Ab initio Characterization of Electron Transfer Coupling in Photoinduced Systems: Generalized Mulliken−Hush with Configuration-Interaction Singles Chao-Ping Hsu pp 13640–13641 DOI: 10.1021/jp0670440

Issue 51

Interaction of Polar Molecules with Resonant Radio Frequency Electric Fields: Imaging of the NO Molecular Beam Splitting J. O. Cáceres, M. Morato, and A. González Ureña pp 13643–13645 DOI: 10.1021/jp0668201

Excited-State Proton Transfer from Pyranine to Acetate in γ-Cyclodextrin and Hydroxypropyl γ-Cyclodextrin Sudip Kumar Mondal, Kalyanasis Sahu, Subhadip Ghosh, Pratik Sen, and Kankan Bhattacharyya pp 13646–13652 DOI: 10.1021/jp063436v

Photophysics of an Indigo Derivative (Keto and Leuco Structures) with Singular Properties J. Seixas de Melo, R. Rondão, H. D. Burrows, M. J. Melo, S. Navaratnam, R. Edge, and G. Voss pp 13653–13661 DOI: 10.1021/jp057451w Supporting Info

Photophysical Properties of a 1,2,3,4,5,6-Hexasubstituted Fullerene Derivative Khin K. Chin, Shih-Ching Chuang, Billy Hernandez, Matthias Selke, Christopher S. Foote, and Miguel A. Garcia-Garibay pp 13662–13666 DOI: 10.1021/jp064358e

Quenching of Singlets and Triplets by Reversible Ionization Followed by Charge Recombination A. I. Burshtein pp 13667–13675 DOI: 10.1021/jp064201m

Photoinduced Bimolecular Electron Transfer Investigated by Femtosecond Time-Resolved Infrared Spectroscopy Omar F. Mohammed, Natalie Banerji, Bernhard Lang, Erik T. J. Nibbering, and Eric Vauthey pp 13676–13680 DOI: 10.1021/jp066079x

Direct Dynamics Simulations of O(3P) + HCl at Hyperthermal Collision Energies Jon P. Camden and George C. Schatz pp 13681–13685 DOI: 10.1021/jp0664162

Electrolyte Screening Effect on the Photoprotolytic Cycle of Excited Photoacid in Ice Anna Uritski, Pavel Leiderman, and Dan Huppert pp 13686–13695 DOI: 10.1021/jp066127d

Optical and Photophysical Properties of Indolocarbazole Derivatives Michel Belletête, Nicolas Blouin, Pierre-Luc T. Boudreault, Mario Leclerc, and Gilles Durocher pp 13696–13704 DOI: 10.1021/jp066143a

Vaporization Thermodynamic Studies by High-Temperature Mass Spectrometry on Some Three-Phase Regions over the MnO−TeO2 Binary Line in the Mn−Te−O Ternary System T. S. Lakshmi Narasimhan, M. Sai Baba, and R. Viswanathan pp 13705–13711 DOI: 10.1021/jp064011b Supporting Info

Infrared Vibrational Autodetachment Spectroscopy of Microsolvated Benzonitrile Radical Anions Toshihiko Maeyama, Izumi Yagi, Yasuhiro Murota, Asuka Fujii, and Naohiko Mikami pp 13712–13716 DOI: 10.1021/jp064389+ Supporting Info

Cationic and Anionic Fragmentation of Dichloromethane following Inner-Shell (Cl 1s) Photoexcitation A. F. Lago, J. Z. Dávalos, U. Kerdpin, and A. S. Schlachter pp 13717–13723 DOI: 10.1021/jp063423h

Intracluster Ion−Molecule Reactions of Ti+ with C2H5OH and CF3CH2OH Clusters: Influence of Fluorine Substituents on Chemical Reactivity Young-Mi Koo, Tae Kyu Kim, Dong Woon Jung, and Kwang-Woo Jung pp 13724–13730 DOI: 10.1021/jp064596+

Dynamics of 9-Hydroxyphenalenone Studied by One-Dimensional Solid-State Spin Exchange NMR Daisuke Kuwahara, Hiroyuki Koyano, Taisuke Manaka, Hideaki Nakamura, Tomoyuki Mochida, and Tadashi Sugawara pp 13731–13735 DOI: 10.1021/jp065374e

Infrared Spectra and Ab Initio Calculations for the F-−(CH4)n (n = 1−8) Anion Clusters Z. M. Loh, R. L. Wilson, D. A. Wild, and E. J. Bieske, J. M. Lisy, B. Njegic and M. S. Gordon pp 13736–13743 DOI: 10.1021/jp0654112 Supporting Info

Raman Spectral Conformational Order Indicators in Perdeuterated Alkyl Chain Systems Zhaohui Liao and Jeanne E. Pemberton pp 13744–13753 DOI: 10.1021/jp0655219 Supporting Info

Altering the Emission Behavior with the Turn of a Thiophene Ring: The Photophysics of Condensed Ring Systems of Alternating Benzenes and Thiophenes Brigitte Wex, Bilal R. Kaafarani, Evgeny O. Danilov, and Douglas C. Neckers pp 13754–13758 DOI: 10.1021/jp065548s Supporting Info

Infrared Spectra of the Complexes of Trifluoroethene with Dimethyl Ether, Acetone, and Oxirane: A Cryosolution Study Wouter A. Herrebout, Sofie N. Delanoye, Bert U. W. Maes, and Benjamin J. van der Veken pp 13759–13768 DOI: 10.1021/jp065502z

Empirical Determination of the Harmonic Force Constants in Benzene. 4. The Fermi Resonances Svetoslav Rashev, David C. Moule, Svetlana T. Djambova pp 13769–13774 DOI: 10.1021/jp065912n

Furan−Formic Acid Dimers: An ab Initio and Matrix Isolation Study Elsa Sánchez-García, Arthur Mardyukov, Marc Studentkowski, Luis A. Montero, and Wolfram Sander pp 13775–13785 DOI: 10.1021/jp065064w Supporting Info

Matrix Isolation and Theoretical Study of the Reaction of Substituted Phosphines with CrCl2O2 Adam J. Delson and Bruce S. Ault pp 13786–13791 DOI: 10.1021/jp066215y

Spectroscopic Signatures of Halogens in Clathrate Hydrate Cages. 1. Bromine Galina Kerenskaya, Ilya U. Goldschleger, V. Ara Apkarian, and Kenneth C. Janda pp 13792–13798 DOI: 10.1021/jp064523q

Heterogeneous Uptake of Ozone on Reactive Components of Mineral Dust Aerosol: An Environmental Aerosol Reaction Chamber Study Praveen K. Mogili, Paul D. Kleiber, Mark A. Young, and Vicki H. Grassian pp 13799–13807 DOI: 10.1021/jp063620g

Competitive Consecutive Electron Transfer in Determination of Ionization Potentials: Ketene Derivatives Vadim V. Krongauz and Hye Yeong Kim pp 13808–13815 DOI: 10.1021/jp0641637

EPR Studies of Amine Radical Cations. Part 2. Thermal and Photo-Induced Rearrangements of Propargylamine and Allylamine Radical Cations in Low-Temperature Freon Matrices Wolfgang Knolle, Igor Janovský, and Sergej Naumov, Ffrancon Williams pp 13816–13826 DOI: 10.1021/jp064825s

Chain Photoreduction of CCl3F in TiO2 Suspensions: Enhancement Induced by O2 Kurt Winkelmann, Robert L. Calhoun, and German Mills pp 13827–13835 DOI: 10.1021/jp0648893

Dynamics Study of the OH + O3 Atmospheric Reaction with Both Reactants Vibrationally Excited Lei Zhang, Pingya Luo, Zhiyu Huang, and António J. C. Varandas pp 13836–13842 DOI: 10.1021/jp066273j

Influence of Reagent Rotation on (H-, D2) and (D-, H2) Collisions: A Quantum Mechanical Study Kousik Giri and N. Sathyamurthy pp 13843–13849 DOI: 10.1021/jp062675f

An All-Atom Force Field for Metallocenes José N. Canongia Lopes, P. Cabral do Couto, and Manuel E. Minas da Piedade pp 13850–13856 DOI: 10.1021/jp062896l Supporting Info

Covalent Interaction and Semiempirical Modeling of Small Molecules G. Speranza, L. Minati, and M. Anderle pp 13857–13863 DOI: 10.1021/jp0635314

Diffusion-Controlled Reactions: Hydrodynamic Interaction between Charged, Uniformly Reactive Spherical Reactants Stuart Allison pp 13864–13867 DOI: 10.1021/jp065356x

Ionic Association of Hydroperoxide Anion HO2- in the Binding Mean Spherical Approximation. Spectroscopic Study of Hydrogen Peroxide in Concentrated Sodium Hydroxide Solutions Jerzy Chlistunoff, Jean-Pierre Simonin pp 13868–13876 DOI: 10.1021/jp065852l

On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions Kirk A. Peterson and Benjamin C. Shepler, Detlev Figgen and Hermann Stoll pp 13877–13883 DOI: 10.1021/jp065887l Supporting Info

Quantum Mechanical Size and Steric Hindrance Joshua W. Hollett, Aaron Kelly, Raymond A. Poirier pp 13884–13888 DOI: 10.1021/jp066011h

Isomer Stability and Bond-Breaking Energies of N8C8H8 Cages Roshawnda Cottrell, DeAna McAdory, Jacqueline Jones, Ami Gilchrist, Danielle Shields, and Douglas L. Strout pp 13889–13894 DOI: 10.1021/jp066032b Supporting Info

Density Functional Study on Geometrical Features and Electronic Structures of Di-μ-oxo-Bridged [Mn2O2(H2O)8]q+ with Mn(II), Mn(III), and Mn(IV) Masaki Mitani, Yohei Wakamatsu, Takeharu Katsurada, and Yasunori Yoshioka pp 13895–13914 DOI: 10.1021/jp0571877

Dual-Basis Analytic Gradients. 1. Self-Consistent Field Theory Ryan P. Steele, Yihan Shao, Robert A. DiStasio, Jr., and Martin Head-Gordon pp 13915–13922 DOI: 10.1021/jp065444h Supporting Info

Ab Initio Study of Hydrogen-Bond Formation between Cyclic Ethers and Selected Amino Acid Side Chains Peter I. Nagy and Paul W. Erhardt pp 13923–13932 DOI: 10.1021/jp061113t Supporting Info

Quantum Mechanical Calculations of Tryptophan and Comparison with Conformations in Native Proteins Ersin Yurtsever, Deniz Yuret, and Burak Erman pp 13933–13938 DOI: 10.1021/jp062921n

New Findings on the Diels−Alder Reactions. An Analysis Based on the Bonding Evolution Theory Slawomir Berski, Juan Andrés, Bernard Silvi, and Luis R. Domingo pp 13939–13947 DOI: 10.1021/jp068071t Supporting Info

Computational Study on the Bond Dissociation Enthalpies in the Enolic and Ketonic Forms of β-Diketones: Their Influence on Metal−Ligand Bond Enthalpies José R. B. Gomes and Manuel A. V. Ribeiro da Silva pp 13948–13955 DOI: 10.1021/jp064286r Supporting Info

Theoretical Investigation of One-Photon and Two-Photon Absorption Properties for Multiply N-Confused Porphyrins Zhao-Di Yang, Ji-Kang Feng, Ai-Min Ren, and Chia-Chung Sun pp 13956–13965 DOI: 10.1021/jp0642802

Ground and Lowest-Lying Electronic States of CoN. A Multiconfigurational Study João Paulo Gobbo and Antonio Carlos Borin pp 13966–13973 DOI: 10.1021/jp065005i

Is NO3 Formed during the Decomposition of Nitramine Explosives? Karl K. Irikura and Russell D. Johnson, III pp 13974–13978 DOI: 10.1021/jp065611d Supporting Info

Quantum Chemical Study of the Structure and Thermochemistry of the Five-Membered Nitrogen-Containing Heterocycles and Their Anions and Radicals Gabriel da Silva, Eric E. Moore, and Joseph W. Bozzelli pp 13979–13988 DOI: 10.1021/jp065150w Supporting Info

Theoretical Studies of Symmetric Five-Membered Heterocycle Derivatives of Carbazole and Fluorene: Precursors of Conducting Polymers Jacek Doskocz, Marek Doskocz, Szczepan Roszak, Jadwiga Soloducho, and Jerzy Leszczynski pp 13989–13994 DOI: 10.1021/jp0658896 Supporting Info

Sum-over-States Calculation of the Specific Rotations of Some Substituted Oxiranes, Chloropropionitrile, Ethane, and Norbornenone Kenneth B. Wiberg, Yi-gui Wang, Shaun M. Wilson, Patrick H. Vaccaro, and James R. Cheeseman pp 13995–14002 DOI: 10.1021/jp0655221 Supporting Info

Origin of the Single Chain Magnet Behavior of the Co(H2L)(H2O) Compound with a 1D Structure Andrei V. Palii, Sergei M. Ostrovsky, Sophia I. Klokishner, Oleg S. Reu, Zhong-Ming Sun, Andrei V. Prosvirin, Han-Hua Zhao, Jiang-Gao Mao, and K. R. Dunbar pp 14003–14012 DOI: 10.1021/jp063871p

Ab Initio Exploration of Rearrangement Reactions: Intramolecular Hydrogen Scrambling Processes in Acetone Clotilde S. Cucinotta, Alice Ruini, Alessandra Catellani, and András Stirling pp 14013–14017 DOI: 10.1021/jp064263c

Tunneling through Weak Interactions: Comparison of Through-Space-, H-Bond-, and Through-Bond-Mediated Tunneling Westin Kurlancheek and Robert J. Cave pp 14018–14028 DOI: 10.1021/jp064621b

Investigation on the Correlation between the Interaction Energies of All Substituted Groups and the Molecular Stabilities of Nitro Compounds Chaoyang Zhang pp 14029–14035 DOI: 10.1021/jp063734s

Effect of Adsorption Site, Size, and Composition of Pt/Au Bimetallic Clusters on the CO Frequency: A Density Functional Theory Study Mark M. Sadek and Lichang Wang pp 14036–14042 DOI: 10.1021/jp065286u

Spatiotemporal Dynamics of the Landolt Reaction in an Open Spatial Reactor with Conical Geometry Vincent Labrot, Anne Hochedez, Philippe Cluzeau, and Patrick De Kepper pp 14043–14049 DOI: 10.1021/jp064728z

Calorimetrically Measurable Enthalpic Isotope Effect Kent Ballard, Richard C. Reiter, and Cheryl D. Stevenson pp 14050–14053 DOI: 10.1021/jp065873f

What Is So Special about the Sorption Behavior of Highly Fluorinated Compounds? Kai-Uwe Goss and Guido Bronner: p 14054 DOI: 10.1021/jp0681045

Estimation of Electronic Coupling for Intermolecular Electron Transfer from Cross-Reaction Data p 14054 DOI: 10.1021/jp068111t