Volume 109
Main Index

Issue 01

New Editor-in-Chief for The Journal of Physical Chemistry A and B G. C. Schatz p 1 DOI: 10.1021/jp040657x

New Method for Direct Linear-Scaling Calculation of Electron Density of Proteins Ye Mei, Da W. Zhang, and J. Z. H. Zhang pp 2–5 DOI: 10.1021/jp045109y

π−π Interaction in Pyridine Brijesh Kumar Mishra and N. Sathyamurthy pp 6–8 DOI: 10.1021/jp045218c

Lanthanide Organometallic Sandwich Nanowires: Formation Mechanism Natsuki Hosoya, Ryuta Takegami, Jun-ichi Suzumura, Keizo Yada, Kiichirou Koyasu, Ken Miyajima, Masaaki Mitsui, Mark B. Knickelbein, Satoshi Yabushita, and Atsushi Nakajima pp 9–12 DOI: 10.1021/jp0452103

Elementary Steps in Excited-State Proton Transfer Noam Agmon pp 13–35 DOI: 10.1021/jp047465m

Photodissociation of p-Xylene in Polar and Nonpolar Solutions M. Fujiwara, Y. Mouri, K. Ariki, and Y. Tanimoto pp 36–39 DOI: 10.1021/jp040522r

Dynamic Interaction between Alkylammonium Ions and β-Cyclodextrin by Means of Ultrasonic Relaxation Kyohei Yamaguchi, Takanori Fukahori, and Sadakatsu Nishikawa pp 40–43 DOI: 10.1021/jp0313223

Anomalous Microscopic Dielectric Response of Dipolar Solvents and Water Edward L. Mertz pp 44–56 DOI: 10.1021/jp047091x Supporting Info

NMR Relaxation Study of the Protonated Form of 1,8-Bis(dimethylamino)naphthalene in Isotropic Solution: Anisotropic Motion outside of Extreme Narrowing and Ultrafast Proton Transfer Piotr Bernatowicz, Jozef Kowalewski, and Dick Sandström pp 57–63 DOI: 10.1021/jp045454n Supporting Info

Collective Solvent Coordinates for the Infrared Spectrum of HOD in D2O Based on an ab Initio Electrostatic Map Tomoyuki Hayashi, Thomas la Cour Jansen, Wei Zhuang, and Shaul Mukamel pp 64–82 DOI: 10.1021/jp046685x Supporting Info

Time Evolution of Density Fluctuation in Supercritical Region. I. Non-hydrogen-bonded Fluids Studied by Dynamic Light Scattering Ken-ichi Saitow, Daisuke Kajiya and Keiko Nishikawa pp 83–91 DOI: 10.1021/jp046555o

Raman Investigation of the Ionic Liquid N-Methyl-N-propylpyrrolidinium Bis(trifluoromethanesulfonyl)imide and Its Mixture with LiN(SO2CF3)2 M. Castriota, T. Caruso, R. G. Agostino, E. Cazzanelli, W. A. Henderson, and S. Passerini pp 92–96 DOI: 10.1021/jp046030w

Reactivity of Atomic Cobalt with Molecular Oxygen: A Combined IR Matrix Isolation and Theoretical Study of the Formation and Structure of CoO2 Delphine Danset, Mohammad E. Alikhani, and Laurent Manceron pp 97–104 DOI: 10.1021/jp047327x

Characterization of Ground and Low-Lying Excited States of CoO4: A Combined Matrix Isolation and DFT Study Delphine Danset, Mohammad E. Alikhani, and Laurent Manceron pp 105–114 DOI: 10.1021/jp0473265

Structural and Conformational Properties of 1,2-Propadienylphosphine (Allenylphosphine) Studied by Microwave Spectroscopy and Quantum Chemical Calculations Harald Møllendal, Jean Demaison, Denis Petitprez, Georges Wlodarczak, and Jean-Claude Guillemin pp 115–121 DOI: 10.1021/jp047207p Supporting Info

Harmonic Theory of Thermal Two-Photon Absorption in Benzene Ming-Liang Zhang and Eli Pollak pp 122–132 DOI: 10.1021/jp046743e

Reversible Adduct Formation of Trimethylgallium and Trimethylindium with Ammonia J. Randall Creighton and George T. Wang pp 133–137 DOI: 10.1021/jp046491h

Morphology of Protonated Methanol Clusters: An Infrared Spectroscopic Study of Hydrogen Bond Networks of H+(CH3OH)n (n = 4−15) Asuka Fujii, Satoko Enomoto, Mitsuhiko Miyazaki, and Naohiko Mikami pp 138–141 DOI: 10.1021/jp0463464 Supporting Info

Use of a Solvatochromic Probe for Study of Solvation in Ternary Solvent Mixture Narayan Ray and Sanjib Bagchi pp 142–147 DOI: 10.1021/jp0456741

Study of Photoinduced N-Hydroxy-arylnitroxide Radicals (ArNO•OH) by Time-Resolved EPR Vincent Maurel, Jean-Marie Mouesca, Gérard Desfonds, and Serge Gambarelli pp 148–156 DOI: 10.1021/jp040634i Supporting Info

Gas-Phase Ion−Molecule Reactions of Metal−Carbide Cations MCn+ (M=Y and La; n=2, 4, and 6) with Benzene and Cyclohexane Investigated by FTICR Mass Spectrometry and DFT Calculations Rui Zhang, Adriana Dinca, Keith J. Fisher, Derek R. Smith, and Gary D. Willett pp 157–164 DOI: 10.1021/jp0378440

Pulse Radiolysis of Aqueous Thiocyanate Solution Bratoljub H. Milosavljevic and Jay A. LaVerne pp 165–168 DOI: 10.1021/jp046088a

Glycolaldehyde + OH Gas Phase Reaction: A Quantum Chemistry + CVT/SCT Approach Annia Galano, J. Raúl Alvarez-Idaboy, Ma. Esther Ruiz-Santoyo, and Annik Vivier-Bunge pp 169–180 DOI: 10.1021/jp047490s Supporting Info

Some Electronic Correlation Effects in the Topological Analysis of the Laplacian of the Electronic Charge Density in C-n-Butonium Cations Rosana M. Lobayan, Gladis L. Sosa, Alicia H. Jubert, and Nélida M. Peruchena pp 181–190 DOI: 10.1021/jp0469923

Estimates of the ab Initio Limit for Sulfur−π Interactions: The H2S−Benzene Dimer Tony P. Tauer, M. Elizabeth Derrick, and C. David Sherrill pp 191–196 DOI: 10.1021/jp046778e Supporting Info

Optimizing the Structures of Minimum and Transition State on the Free Energy Surface Sheng-Yong Yang, Iordan Hristov, Paul Fleurat-Lessard, and Tom Ziegler pp 197–204 DOI: 10.1021/jp045943n

New Dual Descriptor for Chemical Reactivity Christophe Morell, André Grand, and Alejandro Toro-Labbé pp 205–212 DOI: 10.1021/jp046577a

An ab Initio Study of SN2 Reactivity at C6 in Hexopyranose Derivatives. I. Influence of Dipole−Dipole Interactions in the Transition Structure Richard Dawes, Kathleen M. Gough, and Philip G. Hultin pp 213–217 DOI: 10.1021/jp0372892 Supporting Info

An ab Initio Study of SN2 Reactivity at C6 in Hexopyranose Derivatives. II. Role of Populations, Barriers, and Reaction Path Curvature Richard Dawes, Kathleen M. Gough, and Philip G. Hultin pp 218–223 DOI: 10.1021/jp0372901 Supporting Info

Interaction of Co+ and Co2+ with Glycine. A Theoretical Study E. Constantino, L. Rodríguez-Santiago, M. Sodupe, and J. Tortajada pp 224–230 DOI: 10.1021/jp047590y

Spin-Coupled Study of the Electronic Mechanism of the Hetero-Diels−Alder Reaction of Acrolein and Ethene Joshua J. Blavins, David L. Cooper, and Peter B. Karadakov pp 231–235 DOI: 10.1021/jp047431e Supporting Info

Ab Initio Probing of the Aromatic Oxygen Cluster O42+ Ben M. Elliott and Alexander I. Boldyrev pp 236–239 DOI: 10.1021/jp0473016

Charge Loss in Gas-Phase Multiply Negatively Charged Oligonucleotides Iwona Anusiewicz, Joanna Berdys-Kochanska, Cezary Czaplewski, Monika Sobczyk, Emma M. Daranowski, Piotr Skurski, and Jack Simons pp 240–249 DOI: 10.1021/jp046913n

Coulomb-Assisted Dissociative Electron Attachment: Application to a Model Peptide Monika Sobczyk, Iwona Anusiewicz, Joanna Berdys-Kochanska, Agnieszka Sawicka, Piotr Skurski, and Jack Simons pp 250–258 DOI: 10.1021/jp0463114

(M4H3X)2B2O2: Hydrometal Complexes (M = Ni, Mg) Containing Double Tetracoordinate Planar Nonmetal Centers (X = C, N) Si-Dian Li, Guang-Ming Ren, and Chang-Qing Miao pp 259–261 DOI: 10.1021/jp040259u

How Flexible Are Fleximer Nucleobases? A Computational Study Alma B. Bardon and Stacey D. Wetmore pp 262–272 DOI: 10.1021/jp046957w

Gas-Phase Study of the Chemistry and Coordination of Lead(II) in the Presence of Oxygen-, Nitrogen-, Sulfur-, and Phosphorus-Donating Ligands Ljiljana Puskar, Perdita E. Barran, Bridgette J. Duncombe, Daniel Chapman, and Anthony J. Stace pp 273–282 DOI: 10.1021/jp047637f

Complex Behavior in the Formaldehyde−Sulfite Reaction K. Kovacs, R. McIlwaine, K. Gannon, A. F. Taylor, and S. K. Scott pp 283–288 DOI: 10.1021/jp0464324

Issue 02

Ultrafast Dynamics of Single-Walled Carbon Nanotubes Dispersed in Polymer Films David J. Styers-Barnett, Stephen P. Ellison, Cheol Park, Kristopher E. Wise, and John M. Papanikolas pp 289–292 DOI: 10.1021/jp044636e

Resolution of Three Fluorescence Components in the Spectra of all-trans-1,6-Diphenyl-1,3,5-hexatriene under Isopolarizability Conditions1 Andrzej M. Turek, Govindarajan Krishnamoorthy, Donald F. Sears, Jr., Ivelitza Garcia, Olga Dmitrenko, and Jack Saltiel pp 293–303 DOI: 10.1021/jp045201u Supporting Info

Ionic Fragmentation on ClC(O)SCl. Evidence of a Highly Charged Molecular Ion and Confirmation of Unusual Dissociation Mechanisms for Halocarbonylsulfenyl Chlorides Mauricio F. Erben, Rosana M. Romano, and Carlos O. Della Védova pp 304–313 DOI: 10.1021/jp045732i

On the Titanium Oxide Neutral Cluster Distribution in the Gas Phase: Detection through 118 nm Single-Photon and 193 nm Multiphoton Ionization Yoshiyuki Matsuda and Elliot R. Bernstein pp 314–319 DOI: 10.1021/jp040670h

Time-Resolved Study of the Oxidation of Ethanol by Cerium(IV) Using Combined Quick-XANES, UV−Vis, and Raman Spectroscopies V. Briois, D. Lützenkirchen-Hecht, F. Villain, E. Fonda, S. Belin, B. Griesebock, and R. Frahm pp 320–329 DOI: 10.1021/jp046691t

Dehydrogenation of Ethylbenzene with Nitrous Oxide in the Presence of Mesoporous Silica Materials Modified with Transition Metal Oxides Piotr Kuśtrowski, Lucjan Chmielarz, Roman Dziembaj, Pegie Cool, and Etienne F. Vansant pp 330–336 DOI: 10.1021/jp0455881

Atmospheric Chemistry of Hydrofluoroethers: Reaction of a Series of Hydrofluoroethers with OH Radicals and Cl Atoms, Atmospheric Lifetimes, and Global Warming Potentials Nathan Oyaro, Stig R. Sellevåg, and Claus J. Nielsen pp 337–346 DOI: 10.1021/jp047860c Supporting Info

A Kinetic and Mechanistic Study of the Reactions of OH Radicals and Cl Atoms with 3,3,3-Trifluoropropanol under Atmospheric Conditions Tanya Kelly, Valérie Bossoutrot, Isabelle Magneron, Klaus Wirtz, Jack Treacy, Abdelwahid Mellouki, Howard Sidebottom, and Georges Le Bras pp 347–355 DOI: 10.1021/jp0467402

Reactions of Cu+(1S, 3D) with CH3Cl, CH2ClF, CHClF2, and CClF3 William S. Taylor, Cullen C. Matthews, and Kristin S. Parkhill pp 356–365 DOI: 10.1021/jp046106o

PCM Study of the Solvent and Substituent Effects on the Conformers, Intramolecular Hydrogen Bonds and Bond Dissociation Enthalpies of 2-Substituted Phenols Alexandra T. Lithoxoidou and Evangelos G. Bakalbassis pp 366–377 DOI: 10.1021/jp0462658 Supporting Info

Solvation Structure of Hydroxyl Radical by Car−Parrinello Molecular Dynamics Julia M. Khalack and Alexander P. Lyubartsev pp 378–386 DOI: 10.1021/jp0461807

Selectivity Descriptors for the Michael Addition Reaction as Obtained from Density Functional Based Approaches G. Madjarova, A. Tadjer, Tz. P. Cholakova, A. A. Dobrev, and T. Mineva pp 387–393 DOI: 10.1021/jp0461394

Molecular Structure and Internal Rotation in 2,3,5,6-Tetrafluoroanisole as Studied by Gas-Phase Electron Diffraction and Quantum Chemical Calculations Alexander V. Belyakov, Martina Kieninger, Raul E. Cachau, Oscar N. Ventura, and Heinz Oberhammer pp 394–399 DOI: 10.1021/jp046975d

Comparative Density Functional Theory Study of the Binding of Ligands to Cu+ and Cu2+: Influence of the Coordination and Oxidation State Jean-Marie Ducéré, Annick Goursot, and Dorothée Berthomieu pp 400–408 DOI: 10.1021/jp047971b

Issue 03

Electron Correlation as the Driving Force for Charge Transfer: Charge Migration Following Ionization in N-Methyl Acetamide Holger Hennig, Jörg Breidbach, and Lorenz S. Cederbaum pp 409–414 DOI: 10.1021/jp046232s

Formation and Characterization of the (η2-N2)Sc(H)OH and (η1-NN)xSc(H)OH (x = 1, 2) Complexes in Solid Argon Mohua Chen, Guanjun Wang, Gongyu Jiang, and Mingfei Zhou pp 415–420 DOI: 10.1021/jp045414j

Porphyrin Distortion from Resonance Raman Intensities of Out-of-Plane Modes: Computation and Modeling of N-Methylmesoporphyrin, a Ferrochelatase Transition State Analog Andrzej A. Jarzcki and Thomas G. Spiro pp 421–430 DOI: 10.1021/jp0470142

V, Nb, and Ta Complexes with Benzene in Solid Argon: An Infrared Spectroscopic and Density Functional Study Jonathan T. Lyon and Lester Andrews pp 431–440 DOI: 10.1021/jp046014z

Reduction of Chemical Reaction Networks Using Quasi-Integrals Ronny Straube, Dietrich Flockerzi, Stefan C. Müller, and Marcus J. B. Hauser pp 441–450 DOI: 10.1021/jp045665s

A Systematic Computational Study on the Reactions of HO2 with RO2: The HO2 + CH3O2(CD3O2) and HO2 + CH2FO2 Reactions Hua Hou and Baoshan Wang pp 451–460 DOI: 10.1021/jp046329e

Radical Production in the Radiolysis of Liquid Pyridine Jay A. LaVerne, I. Carmichael, and M. S. Araos pp 461–465 DOI: 10.1021/jp045786s

Comparison of CIS- and EOM-CCSD-Calculated Adiabatic Excited-State Structures. Changes in Charge Density on Going to Adiabatic Excited States Kenneth B. Wiberg, Yi-gui Wang, Anselmo E. de Oliveira, S. Ajith Perera, and Patrick H. Vaccaro pp 466–477 DOI: 10.1021/jp040558j Supporting Info

Density Functional Study of Lithium−Aromatic Sandwich Compounds and Their Crystals Hong Seok Kang pp 478–483 DOI: 10.1021/jp0464876

A Theoretical Model for Indirect Dissociative Electron Attachment Iwona Anusiewicz, Monika Sobczyk, Joanna Berdys-Kochanska, Piotr Skurski, and Jack Simons pp 484–492 DOI: 10.1021/jp046914f

Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes Kevin D. Nielson, Adri C. T. van Duin, Jonas Oxgaard, Wei-Qiao Deng, and William A. Goddard III pp 493–499 DOI: 10.1021/jp046244d Supporting Info

Theoretical Study of α/β-Alanine and Their Protonated/Alkali Metal Cationized Complexes S. Abirami, Y. M. Xing, C. W. Tsang, and N. L. Ma pp 500–506 DOI: 10.1021/jp047399o

Modeling Protic to Dipolar Aprotic Solvent Rate Acceleration and Leaving Group Effects in SN2 Reactions: A Theoretical Study of the Reaction of Acetate Ion with Ethyl Halides in Aqueous and Dimethyl Sulfoxide Solutions Daniel W. Tondo and Josefredo R. Pliego, Jr. pp 507–511 DOI: 10.1021/jp047386a

Density Functional Theory Study of the Jahn−Teller Effect and Spin−Orbit Coupling for Copper and Gold Trimers Yinghua Shen and Joseph J. BelBruno pp 512–519 DOI: 10.1021/jp040502p

Flexibility of “Polyunsaturated Fatty Acid Chains” and Peptide Backbones: A Comparative ab Initio Study Jacqueline M. S. Law, David H. Setiadi, Gregory A. Chass, Imre G. Csizmadia, and Béla Viskolcz pp 520–533 DOI: 10.1021/jp040546y Supporting Info

Photophysical and Spectroscopic Studies of Indigo Derivatives in Their Keto and Leuco Forms J. Seixas de Melo, A. P. Moura, and M. J. Melo: p 534 DOI: 10.1021/jp040753y

Field-Dependent Relaxation and Molecular Reorientation of C60 in Chlorobenzene Ned H. Martin, Mervat H. Issa, Robert A. McIntyre, and A. A. Rodriguez: p 534 DOI: 10.1021/jp044418l

Issue 04

Fast Excited-State Intramolecular Proton Transfer and Subnanosecond Dynamic Stokes Shift of Time-Resolved Fluorescence Spectra of the 5-Methoxysalicylic Acid/Diethyl ether Complex Mirosława Smoluch, Hem Joshi, Arjen Gerssen, Cees Gooijer, and Gert van der Zwan pp 535–541 DOI: 10.1021/jp0475281

Collision-Partner Dependence of Energy Transfer between the CH A2Δ and B2Σ- States Graham Richmond, Matthew L. Costen, and Kenneth G. McKendrick pp 542–553 DOI: 10.1021/jp045444m

Striving To Understand the Photophysics and Photochemistry of Thiophosgene: A Combined CASSCF and MR−CI Study Ling Lin, Feng Zhang, Wan-Jian Ding, Wei-Hai Fang, and Ruo-Zhuang Liu pp 554–561 DOI: 10.1021/jp046000t Supporting Info

Cu3C4-: A New Sandwich Molecule with Two Revolving C22- Units Anastassia N. Alexandrova and Alexander I. Boldyrev, Hua-Jin Zhai and Lai-Sheng Wang pp 562–570 DOI: 10.1021/jp047384q Supporting Info

Argon Predissociation Spectroscopy of the OH-·H2O and Cl-·H2O Complexes in the 1000−1900 cm-1 Region: Intramolecular Bending Transitions and the Search for the Shared-Proton Fundamental in the Hydroxide Monohydrate Eric G. Diken, Jeffrey M. Headrick, Joseph R. Roscioli, Joseph C. Bopp, and Mark A. Johnson, Anne B. McCoy, Xinchuan Huang, Stuart Carter, and Joel M. Bowman pp 571–575 DOI: 10.1021/jp045612a

Charge-Transfer-Type Fluorescence of 4-(1H-Pyrrol-1-yl)benzonitrile (PBN) and N-Phenylpyrrole (PP) in Cryogenic Matrixes: Evidence for Direct Excitation of the CT Band D. Schweke, H. Baumgarten, and Y. Haas, Wolfgang Rettig, Bernhard Dick pp 576–585 DOI: 10.1021/jp045629t Supporting Info

Thermal Decomposition of HO2NO2 (Peroxynitric Acid, PNA): Rate Coefficient and Determination of the Enthalpy of Formation Tomasz Gierczak, Elena Jiménez, Veronique Riffault, James B. Burkholder, and A. R. Ravishankara pp 586–596 DOI: 10.1021/jp046632f

Overtone-Induced Decarboxylation: A Potential Sink for Atmospheric Diacids M. Staikova, M. Oh, and D. J. Donaldson pp 597–602 DOI: 10.1021/jp046141v

Carbodiimide Production from Cyanamide by UV Irradiation and Thermal Reaction on Amorphous Water Ice Fabrice Duvernay, Thierry Chiavassa, Fabien Borget, and Jean-Pierre Aycard pp 603–608 DOI: 10.1021/jp0459256

Raman Spectroscopic Studies on Single Supersaturated Droplets of Sodium and Magnesium Acetate Liang-Yu Wang, Yun-Hong Zhang, and Li-Jun Zhao pp 609–614 DOI: 10.1021/jp0458811

Generalizing the Breakdown of the Maximum Hardness and Minimum Polarizabilities Principles for Nontotally Symmetric Vibrations to Non-π-Conjugated Organic Molecules Miquel Torrent-Sucarrat, Miquel Duran, Josep M. Luis, and Miquel Solà pp 615–621 DOI: 10.1021/jp0470804

Bonding Patterns in a Strong 3c2e C−H···C Hydrogen Bond Donald B. DuPré pp 622–628 DOI: 10.1021/jp046542a

Proton Transfer of NH3−HCl Catalyzed by Only One Molecule Ru-Jiao Li, Zhi-Ru Li, Di Wu, Wei Chen, Ying Li, Bing-Qiang Wang, and Chia-Chung Sun pp 629–634 DOI: 10.1021/jp047092p

Ab Initio Study of Cyclobutane: Molecular Structure, Ring-Puckering Potential, and Origin of the Inversion Barrier Eric D. Glendening and Arthur M. Halpern pp 635–642 DOI: 10.1021/jp0405097

Role of Hartree−Fock and Kohn−Sham Orbitals in the Basis Set Superposition Error for Systems Linked by Hydrogen Bonds Jorge Garza, José-Zeferino Ramírez, and Rubicelia Vargas pp 643–651 DOI: 10.1021/jp046492+

Gas-Phase Stability of Tetrahedral Multiply Charged Anions: A Conceptual and Computational DFT Study Goedele Roos, Frank De Proft, and Paul Geerlings pp 652–658 DOI: 10.1021/jp046207m

Exploring the Lower Limit in Hydrogen Bonds: Analysis of Weak C−H···O and C−H···π Interactions in Substituted Coumarins from Charge Density Analysis Parthapratim Munshi and Tayur N. Guru Row pp 659–672 DOI: 10.1021/jp046388s Supporting Info

Monte Carlo Studies of Isomers, Structures, and Properties in Benzene−Cyclohexane Clusters: Computation Strategy and Application to the Dimer and Trimer, (C6H6)(C6H12)n, n = 1−2 David C. Easter, David A. Terrell, and Jessica A. Roof pp 673–689 DOI: 10.1021/jp045183g Supporting Info

Electronic Structure of Mercury Oligomers and Exciplexes: Models for Long-Range/Multicenter Bonding in Phosphorescent Transition-Metal Compounds Mohammad A. Omary, Pankaj Sinha, Paul S. Bagus, and Angela K. Wilson pp 690–702 DOI: 10.1021/jp045143c

Quantum-Chemical Investigation of the Electroabsorption Spectra of Directly Meso−Meso-Linked Porphyrin Arrays: Essential Role of Charge-Transfer Excited States Accidentally Overlapping with Soret Bands Yoichi Matsuzaki, Atsushi Nogami, Yuji Iwaki and Nobuhiro Ohta, Naoya Yoshida, Naoki Aratani, and Atsuhiro Osuka, Kazuyoshi Tanaka pp 703–713 DOI: 10.1021/jp040570b Supporting Info

In-Plume Thermodynamics of the MALDI Generation of Fluorofullerene Anions Alexey V. Streletskii, Ilya N. Ioffe, Sotirios G. Kotsiris, Mark P. Barrow, Thomas Drewello, Steven H. Strauss, and Olga V. Boltalina pp 714–719 DOI: 10.1021/jp046243l Supporting Info

The 5-Dehydro-m-xylylene Triradical and Its Nitrogen and Phosphorus Derivatives: Open-Shell Doublet versus Quartet Ground State. Hue Minh Thi Nguyen, G. Gopakumar, Jozef Peeters, and Minh Tho Nguyen: p 720 DOI: 10.1021/jp0443660

Issue 05

Doubly Vibrationally Enhanced Four-Wave Mixing in Crotononitrile Nicholas J. Condon and John C. Wright pp 721–729 DOI: 10.1021/jp045963p

Simulation of a Crossover from the Precipitation Wave to Moving Liesegang Pattern Formation Ferenc Izsák and István Lagzi pp 730–733 DOI: 10.1021/jp047111v

Absorption and Emission Study of 2‘,7‘-Difluorofluorescein and Its Excited-State Buffer-Mediated Proton Exchange Reactions Angel Orte, Luis Crovetto, Eva M. Talavera, Noël Boens, and Jose M. Alvarez-Pez pp 734–747 DOI: 10.1021/jp046786v

A Theoretical and Experimental Study of Water Complexes of m-Aminobenzoic Acid MABA·(H2O)n (n = 1 and 2) Yonggang He, Chengyin Wu, and Wei Kong pp 748–753 DOI: 10.1021/jp0460644

Structures and Energetics of BenSin and Be2nSin (n = 1−4) Clusters R. C. Binning, Jr. and Daniel E. Bacelo pp 754–758 DOI: 10.1021/jp0459413

Solvatochromism of a Novel Betaine Dye Derived from Purine Anna Masternak, Grazyna Wenska, Jan Milecki, Bohdan Skalski, and Stefan Franzen pp 759–766 DOI: 10.1021/jp047098e Supporting Info

High-Resolution Electronic Spectrum of the p-Difluorobenzene−Water Complex: Structure and Internal Rotation Dynamics Cheolhwa Kang and David W. Pratt, Martin Schäfer pp 767–772 DOI: 10.1021/jp046004y

Benchmark Calculations of Reaction Energies, Barrier Heights, and Transition-State Geometries for Hydrogen Abstraction from Methanol by a Hydrogen Atom Jingzhi Pu and Donald G. Truhlar pp 773–778 DOI: 10.1021/jp045574v

Spectroscopic and Optimization Modeling Study of Nitrous Acid in Aqueous Solution Eoin Riordan, Nicholas Minogue, David Healy, Paul O'Driscoll, and John R. Sodeau pp 779–786 DOI: 10.1021/jp040269v

Characterization of Acridine Species Adsorbed on (NH4)2SO4, SiO2, Al2O3, and MgO by Steady-State and Time-Resolved Fluorescence and Diffuse Reflectance Techniques Ideliz Negrón-Encarnación, Rafael Arce, and Maricruz Jiménez pp 787–797 DOI: 10.1021/jp045758+ Supporting Info

Comparative ab Initio Study of the Structures and Stabilities of the Ethane Dication C2H62+ and Its Silicon Analogues Si2H62+ and CSiH62+ Golam Rasul, G. K. Surya Prakash, and George A. Olah pp 798–801 DOI: 10.1021/jp0404652 Supporting Info

Interpretation of Conformational Effects on 2-endo-Norborneol by Natural Chemical Shielding Analysis Peter R. Seidl, J. Walkimar de M. Carneiro, J. Glauco R. Tostes, Andreas Koch, and Erich Kleinpeter pp 802–806 DOI: 10.1021/jp0467393 Supporting Info

Treatment of Dilute Clusters of Methanol and Water by ab Initio Quantum Mechanical Calculations Eli Ruckenstein, Ivan L. Shulgin, and Jeffrey L. Tilson pp 807–815 DOI: 10.1021/jp046536e

Theoretical Revisit of Regioselectivities of Diels−Alder Reactions: Orbital-Based Reevaluation of Multicentered Reactivity in Terms of Reactive Hybrid Orbitals Hajime Hirao and Tomohiko Ohwada pp 816–824 DOI: 10.1021/jp048111y Supporting Info

Computational Investigation of the Weakly Bound Dimers HOX···SO3 (X = F, Cl, Br) Mohammad Solimannejad, Ljupo Pejov pp 825–831 DOI: 10.1021/jp047323s

Conformational Analysis and Rotational Barriers of Alkyl- and Phenyl-Substituted Urea Derivatives Vyacheslav S. Bryantsev, Timothy K. Firman, and Benjamin P. Hay pp 832–842 DOI: 10.1021/jp0457287 Supporting Info

Hydrogen Bonding in Phenol, Water, and Phenol−Water Clusters R. Parthasarathi, V. Subramanian, and N. Sathyamurthy pp 843–850 DOI: 10.1021/jp046499r Supporting Info

ReaxFFMgH Reactive Force Field for Magnesium Hydride Systems Sam Cheung, Wei-Qiao Deng, Adri C. T. van Duin, and William A. Goddard III pp 851–859 DOI: 10.1021/jp0460184

Structure−Property Relationship in py-Hexahydrocinchonidine Diastereomers: Ab Initio and NMR Study György Szöllösi, Abhijit Chatterjee, Péter Forgó, Mihály Bartók, and Fujio Mizukami pp 860–868 DOI: 10.1021/jp045882t

Influence of Dipolar Interactions on Radical Pair Recombination Reactions Subject to Weak Magnetic Fields Anthony R. O'Dea, Ailsa F. Curtis, Nicholas J. B. Green, Christiane R. Timmel, and P. J. Hore pp 869–873 DOI: 10.1021/jp0456943

An Exhaustive Conformational Analysis of N-Acetyl-l-cysteine-N-methylamide. Identification of the Complete Set of Interconversion Pathways on the ab Initio and DFT Potential Energy Hypersurface J. A. Bombasaro, M. A. Zamora, H. A. Baldoni, and R. D. Enriz pp 874–884 DOI: 10.1021/jp0460386 Supporting Info

Second Hyperpolarizability (γ) of Singlet Diradical System: Dependence of γ on the Diradical Character Masayoshi Nakano, Ryohei Kishi, Tomoshige Nitta, Takashi Kubo, Kazuhiro Nakasuji, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, and Kizashi Yamaguchi pp 885–891 DOI: 10.1021/jp046322x

Density Functional Study of the Conformational Space of 4C1 d-Glucuronic Acid Balázs Nyerges and Attila Kovács pp 892–897 DOI: 10.1021/jp047451g Supporting Info

Post-Hartree−Fock Studies on the Structure of Bis(ortho-substituted phenyl)methylenes Carl Trindle pp 898–904 DOI: 10.1021/jp0473467 Supporting Info

Refractive Index of Liquid Water in Different Solvent Models Kristian O. Sylvester-Hvid and Kurt V. Mikkelsen, Thomas M. Nymand, Per-Olof Åstrand pp 905–914 DOI: 10.1021/jp046556g

Infrared and ab Initio Studies on 1,2,4,5-Tetrafluorobenzene Clusters with Methanol and 2,2,2-Trifluoroethanol: Presence and Absence of an Aromatic C−H···O Hydrogen Bond V. Venkatesan, A. Fujii, T. Ebata, and N. Mikami pp 915–921 DOI: 10.1021/jp046153g Supporting Info

Inverse Potassium Hydride: A Theoretical Study Agnieszka Sawicka, Piotr Skurski, and Jack Simons pp 922–927 DOI: 10.1021/jp0455576

High-Level ab Initio Thermochemical Data for Halides of Chromium, Manganese, and Iron Ida M. B. Nielsen and Mark D. Allendorf pp 928–933 DOI: 10.1021/jp045182o

Theoretical Studies on the Heats of Formation and the Interactions among the Difluoroamino Groups in Polydifluoroaminocubanes Xue-Hai Ju, Yu-Min Li, and He-Ming Xiao pp 934–938 DOI: 10.1021/jp045071p

Heats of Formation of the Propionyl Ion and Radical and 2,3-Pentanedione by Threshold Photoelectron Photoion Coincidence Spectroscopy James P. Kercher, Elizabeth A. Fogleman, Hideya Koizumi, Bálint Sztáray, and Tomas Baer pp 939–946 DOI: 10.1021/jp0458497

Matrix Isolation and Theoretical Study of the Photochemical Reaction of CrCl2O2 with Chloroethenes Kathryn A. Antle and Bruce S. Ault pp 947–953 DOI: 10.1021/jp045746o

Photochemistry of Diiodomethane in Solution Studied by Femtosecond and Nanosecond Laser Photolysis. Formation and Dark Reactions of the CH2I−I Isomer Photoproduct and its Role in Cyclopropanation of Olefins Alexander N. Tarnovsky, Villy Sundström, Eva Åkesson, and Torbjörn Pascher: p 954 DOI: 10.1021/jp044262p

Issue 06

Comparative FTIR Spectroscopy of HX Adsorbed on Solid Water: Ragout-Jet Water Clusters vs Ice Nanocrystal Arrays J. P. Devlin, M. Fárník and M. A. Suhm, V. Buch pp 955–958 DOI: 10.1021/jp044212k

Structure of Gas Phase Radical Cation of 1,3,6,8-Tetraazatricyclo[4.4.1.13,8] Dodecane Determined from Zero Kinetic Energy Photoelectron Spectroscopy Yonggang He, Chengyin Wu, Wei Kong, Kevin P. Schultz, and Stephen F. Nelsen pp 959–961 DOI: 10.1021/jp0444619 Supporting Info

Probing Centrifugal Barriers in Unimolecular Dissociation of the Allyl Radical Luca Castiglioni, Andreas Bach, and Peter Chen pp 962–964 DOI: 10.1021/jp044417t

On the Chemical and Electrochemical One-Electron Reduction of Peroxynitrous Acid Christophe Kurz, Xiuqiong Zeng, Stefan Hannemann, Reinhard Kissner, and Willem H. Koppenol pp 965–969 DOI: 10.1021/jp046123d

Ultrafast Photoinduced Charge Separation Resulting from Self-assembly of a Green Perylene-based Dye into π-Stacked Arrays Michael J. Fuller, Louise E. Sinks, Boris Rybtchinski, Jovan M. Giaimo, Xiyou Li, and Michael R. Wasielewski pp 970–975 DOI: 10.1021/jp044796q

Magnetic Field Dependence of Electron Spin Polarization Generated through Radical−Triplet Interactions Eli Stavitski, Linn Wagnert, and Haim Levanon pp 976–980 DOI: 10.1021/jp044937o

Water-Catalyzed O−H Insertion/HI Elimination Reactions of Isodihalomethanes (CH2X−I, Where X = Cl, Br, I) with Water and the Dehalogenation of Dihalomethanes in Water-Solvated Environments Xufeng Lin, Xiangguo Guan, Wai Ming Kwok, Cunyuan Zhao, Yong Du, Yun-Liang Li, and David Lee Phillips pp 981–998 DOI: 10.1021/jp0450843 Supporting Info

Structure−Optical Property Relationships in Organometallic Sydnones Thomas M. Cooper, Benjamin C. Hall, Daniel G. McLean, Joy E. Rogers, Aaron R. Burke, Kenneth Turnbull, Andrew Weisner, Albert Fratini, Yao Liu, and Kirk S. Schanze pp 999–1007 DOI: 10.1021/jp046806t Supporting Info

Laboratory Intercomparison of the Ozone Absorption Coefficients in the Mid-infrared (10 μm) and Ultraviolet (300−350 nm) Spectral Regions B. Picquet-Varrault, J. Orphal, J.-F. Doussin, P. Carlier, and J.-M. Flaud pp 1008–1014 DOI: 10.1021/jp0405411

Effect of Temperature and Concentration on the Structure of N-Methylacetamide−Water Complexes: Near-Infrared Spectroscopic Study Mirosław A. Czarnecki and Krzysztof Z. Haufa pp 1015–1021 DOI: 10.1021/jp0471150

Imaging the Mode-Selected Predissociation of OCS+[(v1v2v3)2Σ+] Chushuan Chang, Chu-Yung Luo, and Kopin Liu pp 1022–1025 DOI: 10.1021/jp040717z

Reactions of Gold Atoms and Small Clusters with CO: Infrared Spectroscopic and Theoretical Characterization of AunCO (n = 1−5) and Aun(CO)2 (n = 1, 2) in Solid Argon Ling Jiang and Qiang Xu pp 1026–1032 DOI: 10.1021/jp045681p

Absolute Intensities of CH Stretching Overtones in Alkenes Zimei Rong and Bryan R. Henry, Timothy W. Robinson and Henrik G. Kjaergaard pp 1033–1041 DOI: 10.1021/jp040639f

Investigation of Efflorescence of Inorganic Aerosols Using Fluorescence Spectroscopy Man Yee Choi and Chak K. Chan pp 1042–1048 DOI: 10.1021/jp048103h

Gas-Phase Ion/Molecule Reactions in C5F8 K. Hiraoka, K. Fujita, M. Ishida, T. Ichikawa, H. Okada, K. Hiizumi, A. Wada, and K. Takao, S. Yamabe and N. Tsuchida pp 1049–1056 DOI: 10.1021/jp040251k Supporting Info

Gas-Phase Interaction of H2S with O2: A Kinetic and Quantum Chemistry Study of the Potential Energy Surface Alejandro Montoya, Karina Sendt, and Brian S. Haynes pp 1057–1062 DOI: 10.1021/jp047903p Supporting Info

Shock Wave Study on the Thermal Unimolecular Decomposition of Allyl Radicals Ravi X. Fernandes, Binod Raj Giri, Horst Hippler, Chatuna Kachiani, and Frank Striebel pp 1063–1070 DOI: 10.1021/jp047482b

Time-Resolved Gas-Phase Kinetic and Quantum Chemical Studies of the Reaction of Silylene with Nitric Oxide Rosa Becerra, Sarah-Jane Bowes and J. Steven Ogden, J. Pat Cannady, Matthew J. Almond and Robin Walsh pp 1071–1080 DOI: 10.1021/jp045600p

S-Oxygenation of Thiocarbamides I: Oxidation of Phenylthiourea by Chlorite in Acidic Media Tabitha R. Chigwada, Edward Chikwana, and Reuben H. Simoyi pp 1081–1093 DOI: 10.1021/jp0458654

S-Oxygenation of Thiocarbamides II: Oxidation of Trimethylthiourea by Chlorite and Chlorine Dioxide Tabitha R. Chigwada and Reuben H. Simoyi pp 1094–1104 DOI: 10.1021/jp045650u

Electron-Transfer Oxidation of Coenzyme B12 Model Compounds and Facile Cleavage of the Cobalt(IV)−Carbon Bond via Charge-Transfer Complexes with Bases. A Negative Temperature Dependence of the Rates Kei Ohkubo and Shunichi Fukuzumi pp 1105–1113 DOI: 10.1021/jp0453008 Supporting Info

Density Functional Theory Predictions of Isotropic Hyperfine Coupling Constants L. Hermosilla, P. Calle, J. M. García de la Vega, and C. Sieiro pp 1114–1124 DOI: 10.1021/jp0466901 Supporting Info

A Theoretical Study of Nitrogen-Rich Phosphorus Nitrides P(Nn)m Lijie Wang, Peter L. Warburton, and Paul G. Mezey pp 1125–1130 DOI: 10.1021/jp0404495

Stabilization Energies of the Hydrogen-Bonded and Stacked Structures of Nucleic Acid Base Pairs in the Crystal Geometries of CG, AT, and AC DNA Steps and in the NMR Geometry of the 5‘-d(GCGAAGC)-3‘ Hairpin: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels Iwona Dbkowska, Haydee Valdes Gonzalez, Petr Jureka, and Pavel Hobza pp 1131–1136 DOI: 10.1021/jp046738a

Simulating Vapor−Liquid Nucleation of Water: A Combined Histogram-Reweighting and Aggregation-Volume-Bias Monte Carlo Investigation for Fixed-Charge and Polarizable Models Bin Chen, J. Ilja Siepmann, and Michael L. Klein pp 1137–1145 DOI: 10.1021/jp0463722

An Example Where Orbital Relaxation Is an Important Contribution to the Fukui Function Libero J. Bartolotti and Paul W. Ayers pp 1146–1151 DOI: 10.1021/jp0462207

The Amide Rotational Barrier in Isonicotinamide: Dynamic NMR and Ab Initio Studies Garett M. Leskowitz, Nima Ghaderi, Ryan A. Olsen, Kari Pederson, Mary E. Hatcher, and Leonard J. Mueller pp 1152–1158 DOI: 10.1021/jp0460689

Theoretical Study of Hydrogen-Bonded Complexes of Chlorophenols with Water or Ammonia: Correlations and Predictions of pKa Values Jun Han, Richard L. Deming, and Fu-Ming Tao pp 1159–1167 DOI: 10.1021/jp045936z Supporting Info

Vibronic Structure of the Permanganate Absorption Spectrum from Time-Dependent Density Functional Calculations Johannes Neugebauer and Evert Jan Baerends, Marcel Nooijen pp 1168–1179 DOI: 10.1021/jp0456990

Modeling NMR Chemical Shift: A Survey of Density Functional Theory Approaches for Calculating Tensor Properties Travis H. Sefzik, Domenic Turco, and Robbie J. Iuliucci, Julio C. Facelli pp 1180–1187 DOI: 10.1021/jp0455780

A Study by Spectroelectrochemical FTIR and Density Functional Theory Calculations of the Reversible Complexing Ability of an Electroactive Tetrathiafulvalene Crown C. Wartelle, P. M. Viruela, R. Viruela, E. Ortí, F. X. Sauvage, E. Levillain, F. Le Derf, and M. Sallé pp 1188–1195 DOI: 10.1021/jp045397y

Through-Space and Through-Bond Mixed Charge Transfer Mechanisms on the Hydrazine Oxidation by Cobalt(II) Phthalocyanine in the Gas Phase V. Paredes-García, G. I. Cárdenas-Jirón, D. Venegas-Yazigi, J. H. Zagal, M. Páez, and J. Costamagna pp 1196–1204 DOI: 10.1021/jp045223g

Excited-State Mixed Valence in a Diphenyl Hydrazine Cation: Spectroscopic Consequences of Coupling and Transition Dipole Moment Orientation Jenny V. Lockard and Jeffrey I. Zink, Dwight A. Trieber II, Asgeir E. Konradsson, Michael N. Weaver, and Stephen F. Nelsen pp 1205–1215 DOI: 10.1021/jp044750x Supporting Info

Polyoxometalates in Solution: Molecular Dynamics Simulations on the α-PW12O403- Keggin Anion in Aqueous Media Xavier López, Carlos Nieto-Draghi, Carles Bo, Josep Bonet Avalos, and Josep M. Poblet pp 1216–1222 DOI: 10.1021/jp046862u

Gauche Effect in 1,2-Difluoroethane. Hyperconjugation, Bent Bonds, Steric Repulsion Lionel Goodman, Hongbing Gu, and Vojislava Pophristic pp 1223–1229 DOI: 10.1021/jp046290d

The Kinetics of Addition and Fragmentation in Reversible Addition Fragmentation Chain Transfer Polymerization: An ab Initio Study Michelle L. Coote pp 1230–1239 DOI: 10.1021/jp046131u Supporting Info

The Fulvenediyls and Related Biradicals: Molecular and Electronic Structure Michael Winkler pp 1240–1246 DOI: 10.1021/jp0461044 Supporting Info

Ultraviolet Photolysis of CH2I2 in Methanol: O−H Insertion and HI Elimination Reactions To Form a Dimethoxymethane Product Xiangguo Guan, Xufeng Lin, Wai Ming Kwok, Yong Du, Yun-Liang Li, Cunyuan Zhao, Dongqi Wang, and David Lee Phillips pp 1247–1256 DOI: 10.1021/jp046060z Supporting Info

Separation of σ and π Energies Andreas M. Köster, Patrizia Calaminici, Gerald Geudtner, and Zeferino Gómez-Sandoval pp 1257–1259 DOI: 10.1021/jp045636h

Spectroscopic and Structural Characterization of Chlorine Loading Effects on Mo/Si:Ti Catalysts in Oxidative Dehydrogenation of Ethane Chang Liu and Umit S. Ozkan pp 1260–1268 DOI: 10.1021/jp045726m

Issue 07

Rotational Flexibility in NH4+−Encapsulated 18-Crown-6 Studied by Molecular Dynamics and Positron Annihilation: Where Does the Positron Localize? Alok D. Bokare and Archita Patnaik pp 1269–1271 DOI: 10.1021/jp046360g

Transition State Dynamics of Arn·(IHI) (n = 0−20) José G. López and Anne B. McCoy pp 1272–1278 DOI: 10.1021/jp045862r

Interaction Mechanism of Some Alkyl Iodides with Femtosecond Laser Pulses C. Kosmidis, P. Siozos, S. Kaziannis, L. Robson, K. W. D. Ledingham, P. McKenna, and D. A. Jaroszynski pp 1279–1285 DOI: 10.1021/jp045500j

The Dimerization of SnCl2(g): Mass Spectrometric and Theoretical Studies K. Hilpert, S. Roszak, J. Saloni, M. Miller, P. Lipkowski, and J. Leszczynski pp 1286–1294 DOI: 10.1021/jp0460691

Synthesis and Photophysical Properties of Models for Twisted PRODAN and Dimethylaminonaphthonitrile Brittany N. Davis and Christopher J. Abelt pp 1295–1298 DOI: 10.1021/jp046050y

Pulse Radiolysis of Supercritical Water. 3. Spectrum and Thermodynamics of the Hydrated Electron David M. Bartels, Kenji Takahashi, Jason A. Cline, Timothy W. Marin, and Charles D. Jonah pp 1299–1307 DOI: 10.1021/jp0457141 Supporting Info

Observation of the Ã− Electronic Transition of the 1-C3H7O2 and 2-C3H7O2 Radicals Using Cavity Ringdown Spectroscopy Sergey J. Zalyubovsky, Brent G. Glover, Terry A. Miller, Carrigan Hayes, John K. Merle, and Christopher M. Hadad pp 1308–1315 DOI: 10.1021/jp0457850

Self-Consistent Approach for Simplifying the Molecular Interpretation of Nonlinear Optical and Multiphoton Phenomena Andrew J. Moad and Garth J. Simpson pp 1316–1323 DOI: 10.1021/jp045866w

Theoretical Investigation of the Influence of Ligands on Structural and Electronic Properties of Indium Phosphide Clusters Sudip Roy and Michael Springborg pp 1324–1329 DOI: 10.1021/jp046257r

Core Excitations of Biphenyl I. Minkov, F. Gel'mukhanov, and H. Ågren, R. Friedlein, C. Suess, and W. R. Salaneck pp 1330–1336 DOI: 10.1021/jp045447z

Observation of the First Hydration Layer of Isolated Cations and Anions through the FTIR-ATR Difference Spectra Zun-Feng Wei, Yun-Hong Zhang, Li-Jun Zhao, Jun-Hua Liu, and Xiao-Hong Li pp 1337–1342 DOI: 10.1021/jp0453865

Magnetic Circular Dichroism and Absorption Spectra of Phosphinidene in Noble-Gas Matrices Jeremy J. Harrison and Bryce E. Williamson pp 1343–1347 DOI: 10.1021/jp0453156

Role of Charge Distribution in the Reactant and Product in Double Layer Effects: Construction of Corrected Tafel Plots Maria Yu. Rusanova, Galina A. Tsirlina, Renat R. Nazmutdinov, and W. Ronald Fawcett pp 1348–1356 DOI: 10.1021/jp046917s

Turing Patterns, Spatial Bistability, and Front Interactions in the [ClO2, I2, I-, CH2(COOH)2] Reaction Damián E. Strier, Patrick De Kepper, and Jacques Boissonade pp 1357–1363 DOI: 10.1021/jp046138b

Heterogeneous Reactions of HX + HONO and I2 on Ice Surfaces: Kinetics and Linear Correlations Guowang Diao and Liang T. Chu pp 1364–1373 DOI: 10.1021/jp045965+

Coexistence of Two Bifurcation Regimes in a Closed Ferroin-Catalyzed Belousov−Zhabotinsky Reaction Jichang Wang, Jinpei Zhao, Yu Chen, Qingyu Gao, and Yumei Wang pp 1374–1381 DOI: 10.1021/jp0456279

Laboratory Studies of Butane Nucleation on Organic Haze Particles: Application to Titan's Clouds Daniel B. Curtis, David L. Glandorf, Owen B. Toon, Margaret A. Tolbert, Christopher P. McKay, and Bishun N. Khare pp 1382–1390 DOI: 10.1021/jp045596h

Low Temperature NH(X 3Σ-) Radical Reactions with NO, Saturated, and Unsaturated Hydrocarbons Studied in a Pulsed Supersonic Laval Nozzle Flow Reactor between 53 and 188 K Christopher Mullen and Mark A. Smith pp 1391–1399 DOI: 10.1021/jp045541f

Recrossings and Transition-State Theory Huw O. Pritchard pp 1400–1404 DOI: 10.1021/jp045262s

Density Changes Accompanying Wave Propagation in the Cerium-Catalyzed Belousov−Zhabotinsky Reaction Motohiro Kasuya, Koji Hatanaka, Jonathan Hobley, Hiroshi Fukumura, and Hana Sevcíkova pp 1405–1410 DOI: 10.1021/jp046001l

Magnesium Monocationic Complexes: A Theoretical Study of Metal Ion Binding Energies and Gas-Phase Association Kinetics Robert C. Dunbar, Simon Petrie pp 1411–1419 DOI: 10.1021/jp046777m

An Experimental and Theoretical Evaluation of the Reactions of Silver Hyponitrite with Phosphorus Halides. In Search of the Elusive Phosphorus-Containing Hyponitrites Hyun Joo, M. A. Salam Biswas, William E. Hill, and Michael L. McKee pp 1420–1429 DOI: 10.1021/jp045984j Supporting Info

Theoretical Study of the Electronic Gas-Phase Spectrum of Glycine, Alanine, and Related Amines and Carboxylic Acids Anders Osted, Jacob Kongsted, and Ove Christiansen pp 1430–1440 DOI: 10.1021/jp045697f

Potential Energy Surface for the F(2P3/2,2P1/2) + CH4 Hydrogen Abstraction Reaction. Kinetics and Dynamics Study Cipriano Rángel, Marta Navarrete, and J. Espinosa-García pp 1441–1448 DOI: 10.1021/jp044765v

Optical Rotation Calculation of a Highly Flexible Molecule: The Case of Paraconic Acid D. Marchesan, S. Coriani, C. Forzato, P. Nitti, and G. Pitacco, K. Ruud pp 1449–1453 DOI: 10.1021/jp047108b

Perfluoroadamantane and Its Negative Ion Qian-shu Li and Xue-jun Feng, Yaoming Xie and Henry F. Schaefer III pp 1454–1457 DOI: 10.1021/jp040538h

Theoretical Study of Main-Group Metal−Borazine Sandwich Complexes Hong Seok Kang pp 1458–1467 DOI: 10.1021/jp046279d

Density Functional Study on the Reaction Mechanism of Proton Transfer in 2-Pyridone: Effect of Hydration and Self-Association Aiping Fu, Hongliang Li, Dongmei Du, and Zhengyu Zhou pp 1468–1477 DOI: 10.1021/jp0453764 Supporting Info

Why Isn't the N20 Dodecahedron Ideal for Three-Coordinate Nitrogen? Douglas L. Strout pp 1478–1480 DOI: 10.1021/jp045316y

Thermochemical Properties of the Gaseous Bromo-iodides of Dy and of the Na−Dy Tetrahalo Complexes D. L. Hildenbrand and K. H. Lau, J. W. Baglio and C. W. Struck pp 1481–1486 DOI: 10.1021/jp045642d

Issue 08

Fundamental Excitations of the Shared Proton in the H3O2- and H5O2+ Complexes Eric G. Diken, Jeffrey M. Headrick, Joseph R. Roscioli, Joseph C. Bopp, and Mark A. Johnson, Anne B. McCoy pp 1487–1490 DOI: 10.1021/jp044155v

Time-Resolved Spectroscopy of the Excited Singlet States of Tirapazamine and Desoxytirapazamine Xiaofeng Shi, James S. Poole, Ijeoma Emenike, Gotard Burdzinski, and Matthew S. Platz pp 1491–1496 DOI: 10.1021/jp0457040 Supporting Info

Kinetics of Intramolecular Charge Transfer with N-Phenylpyrrole in Alkyl Cyanides Toshitada Yoshihara, Sergey I. Druzhinin, Attila Demeter, Nikolaus Kocher, Dietmar Stalke, and Klaas A. Zachariasse pp 1497–1509 DOI: 10.1021/jp046586j Supporting Info

Solvation and Thermalization of Electrons Generated by above-the-Gap (12.4 eV) Two-Photon Ionization of Liquid H2O and D2O Rui Lian, Robert A. Crowell, and Ilya A. Shkrob pp 1510–1520 DOI: 10.1021/jp045657b Supporting Info

Self-Assembled Aggregates of the Carotenoid Zeaxanthin: Time-Resolved Study of Excited States Helena Hörvin Billsten, Villy Sundström, and Tomáš Polívka pp 1521–1529 DOI: 10.1021/jp044847j

A Quantum Wave Packet Dynamical Study of the Electronic and Spin−Orbit Coupling Effects on the Resonances in Cl(2P) + H2 Scattering Subhas Ghosal and Susanta Mahapatra pp 1530–1540 DOI: 10.1021/jp044972v

Appearance Potential of CF3+ in the Dissociative Photoionization of CF3Br E. A. Walters and J. T. Clay, J. R. Grover pp 1541–1547 DOI: 10.1021/jp040610b

Density Functional Theory and QT Atoms-in-Molecules Study on the Hydration of Cu(I) and Ag(I) Ions and Sulfides Boris Ni and James R. Kramer, Nick H. Werstiuk pp 1548–1558 DOI: 10.1021/jp046712j Supporting Info

Modulation of the Photophysical Properties of C60 by Electronic Confinement Effect F. Márquez and M. J. Sabater pp 1559–1563 DOI: 10.1021/jp045263k

Small, Nonstoichiometric Zinc Sulfide Clusters Krum Chuchev and Joseph J. BelBruno pp 1564–1569 DOI: 10.1021/jp0404908

Solvent-Dependent Vibrational Frequencies and Reorganization Energies of Two Merocyanine Chromophores Weinan Leng, Frank Würthner, and Anne Myers Kelley pp 1570–1575 DOI: 10.1021/jp045145x

First Singlet (n,π*) Excited State of Hydrogen-Bonded Complexes between Water and Pyrimidine Zheng-Li Cai and Jeffrey R. Reimers pp 1576–1586 DOI: 10.1021/jp048309i Supporting Info

Observation of Adducts in the Reaction of Cl Atoms with XCH2I (X = H, CH3, Cl, Br, I) Using Cavity Ring-Down Spectroscopy Shinichi Enami, Satoshi Hashimoto, and Masahiro Kawasaki, Yukio Nakano and Takashi Ishiwata, Kenichi Tonokura, Timothy J. Wallington pp 1587–1593 DOI: 10.1021/jp047297y

Theoretical Study on Structures and Stability of C4P Isomers Guang-tao Yu, Yi-hong Ding, Xu-ri Huang, and Chia-chung Sun pp 1594–1602 DOI: 10.1021/jp045393t

Comparison of Quantum Mechanical and Experimental Gas-Phase Basicities of Amines and Alcohols Eirik F. da Silva pp 1603–1607 DOI: 10.1021/jp0452251 Supporting Info

Hard−Soft Acid−Base Interactions of Silylenes and Germylenes Julianna Oláh, Frank De Proft, Tamás Veszprémi, and Paul Geerlings pp 1608–1615 DOI: 10.1021/jp0468556 Supporting Info

Density Functional Study of the Structures of Lead Sulfide Clusters (PbS)n (n = 1−9) Hongxia Zeng, Zoltan A. Schelly, Kaori Ueno-Noto, and Dennis S. Marynick pp 1616–1620 DOI: 10.1021/jp040457l Supporting Info

Ring Conserved Isodesmic Reactions: A New Method for Estimating the Heats of Formation of Aromatics and PAHs R. Sivaramakrishnan, Robert S. Tranter, and K. Brezinsky pp 1621–1628 DOI: 10.1021/jp045076m Supporting Info

Solvent Effects on the SN2 Reaction: Application of the Density Functional Theory-Based Effective Fragment Potential Method Ivana Adamovic and Mark S. Gordon pp 1629–1636 DOI: 10.1021/jp040665d

[NHN]+ Hydrogen Bonding in Protonated 1,8-Bis(dimethylamino)-2,7-dimethoxynaphthalene. X-ray Diffraction, Infrared, and Theoretical ab Initio and DFT Studies Valery A. Ozeryanskii, Alexander F. Pozharskii, Agnieszka J. Bieńko, Wanda Sawka-Dobrowolska, and Lucjan Sobczyk pp 1637–1642 DOI: 10.1021/jp040618l

The 6-31B(d) Basis Set and the BMC-QCISD and BMC-CCSD Multicoefficient Correlation Methods Benjamin J. Lynch, Yan Zhao, and Donald G. Truhlar pp 1643–1649 DOI: 10.1021/jp045847m Supporting Info

Conformational Stabilities of 1,1-Dicyclopropylethene Determined from Variable-Temperature Infrared Spectra of Xenon Solutions and ab Initio Calculations James R. Durig, Chao Zheng, Gamil A. Guirgis, and Charles J. Wurrey pp 1650–1661 DOI: 10.1021/jp040609c Supporting Info

Comparative DFT Study of the Spin Trapping of Methyl, Mercapto, Hydroperoxy, Superoxide, and Nitric Oxide Radicals by Various Substituted Cyclic Nitrones Frederick A. Villamena, Christopher M. Hadad, and Jay L. Zweier pp 1662–1674 DOI: 10.1021/jp0451492 Supporting Info

Analysis of the Effect of Spin−Orbit Coupling on the Electronic Structure and Excitation Spectrum of the Bi22- Anion in (K-crypt)2Bi2 on the Basis of Relativistic Electronic Structure Calculations Dadi Dai and Myung-Hwan Whangbo, Angel Ugrinov and Slavi C. Sevov, Fan Wang and Lemin Li, Antoine Villesuzanne, Aleksey B. Alekseyev, Heinz-Peter Liebermann, and Robert J. Buenker pp 1675–1683 DOI: 10.1021/jp044675q

Far- and Mid-Infrared of Crystalline 2,2‘-Bithiophene: Ab Initio Analysis and Comparison with Infrared Response P. Hermet, J.-L. Bantignies, A. Rahmani, and J.-L. Sauvajol, M. R. Johnson, F. Serein pp 1684–1691 DOI: 10.1021/jp045519m

Hydrophilic Interactions between Organic and Water Molecules as Models for Monolayers at the Gas/Water Interface A. Ivanova, A. Tadjer, N. Tyutyulkov, and B. Radoev pp 1692–1702 DOI: 10.1021/jp044646f

A Combined Computational and Experimental Study of the Hydrogen-Bonded Dimers of Xanthine and Hypoxanthine Thomas Hupp, Christian Sturm, Eline M. Basílio Janke, Montserrat Pérez Cabre, Klaus Weisz, and Bernd Engels pp 1703–1712 DOI: 10.1021/jp0460588 Supporting Info

Theoretical Study of the Human DNA Repair Protein HOGG1 Activity Patric Schyman, Jonas Danielsson, Miroslav Pinak, and Aatto Laaksonen pp 1713–1719 DOI: 10.1021/jp045686m

Phenol vs Water Molecule Interacting with Various Molecules: σ-type, π-type, and χ-type Hydrogen Bonds, Interaction Energies, and Their Energy Components Indrajit Bandyopadhyay, Han Myung Lee, and Kwang S. Kim pp 1720–1728 DOI: 10.1021/jp0449657

A Study on the Intermolecular Hydrogen Bonds of α-Glycylglycine in Its Actual Crystalline Phase Using ab Initio Calculated 14N and 2H Nuclear Quadrupole Coupling Constants Fatemeh Elmi and Nasser L. Hadipour pp 1729–1733 DOI: 10.1021/jp046216v

Bond Additivity Corrections for G3B3 and G3MP2B3 Quantum Chemistry Methods Bharthwaj Anantharaman and Carl F. Melius pp 1734–1747 DOI: 10.1021/jp045883l Supporting Info

On the Mechanism of Hydrogen Transfer in the HSCH(O) (S)CHOH and HSNO SNOH Reactions Soledad Gutiérrez-Oliva, Bárbara Herrera, Alejandro Toro-Labbé, and Henry Chermette pp 1748–1751 DOI: 10.1021/jp0452756

Photodissociation of Acetone in Air: Dependence on Pressure and Wavelength. Behavior of the Excited Singlet State Martin Emrich and Peter Warneck p 1752 DOI: 10.1021/jp0407627

Issue 09

Investigating the Effect of the Zwitterion/Lactone Equilibrium of Rhodamine B on the Cybotactic Region of the Acetonitrile/scCO2 Cosolvent Andreas Gahlmann, Kimberly D. Kester, and Steven G. Mayer pp 1753–1757 DOI: 10.1021/jp0472818

Intramolecular NH/π Complexes of 2-Allylaniline Derivatives in the Ground and Excited States Edgar A. Leo, Rosa Tormos, Sandra Monti, Luis R. Domingo, and Miguel A. Miranda pp 1758–1763 DOI: 10.1021/jp046031o Supporting Info

Effect of Water, Methanol, and Acetonitrile on Solvent Relaxation and Rotational Relaxation of Coumarin 153 in Neat 1-Hexyl-3-methylimidazolium Hexafluorophosphate Debdeep Chakrabarty, Anjan Chakraborty, Debabrata Seth, and Nilmoni Sarkar pp 1764–1769 DOI: 10.1021/jp0460339

Dissociation of Sulfur Dioxide by Ultraviolet Multiphoton Absorption between 224 and 232 nm Amitavikram A. Dixit, Yuxiu Lei, Keon Woo Lee, Edwin Quiñones, Paul L. Houston pp 1770–1775 DOI: 10.1021/jp0453010

Triplet Photophysics of Gold(III) Porphyrins Mattias P. Eng, Thomas Ljungdahl, Joakim Andréasson, Jerker Mårtensson, and Bo Albinsson pp 1776–1784 DOI: 10.1021/jp0449399 Supporting Info

Hydrogen-Bonded Complexes of Lumichrome Ewa Sikorska, Igor V. Khmelinskii, Maciej Kubicki, Wiesław Prukała, Grażyna Nowacka, Aleksander Siemiarczuk, Jacek Koput, Luis F. V. Ferreira, and Marek Sikorski pp 1785–1794 DOI: 10.1021/jp045550o Supporting Info

Solvent Adiabaticity Effects on Ultrafast Electron Transfer in Viologen Charge Transfer Complexes Andrew M. Moran, Ponnu Aravindan, and Kenneth G. Spears pp 1795–1801 DOI: 10.1021/jp0466082

Dissociative Photoionization and Thermochemistry of Dihalomethane Compounds Studied by Threshold Photoelectron Photoion Coincidence Spectroscopy A. F. Lago, James P. Kercher, András Bödi, Bálint Sztáray, B. Miller, D. Wurzelmann, and Tomas Baer pp 1802–1809 DOI: 10.1021/jp045337s

Effect of OH Internal Torsion on the OH-Stretching Spectrum of cis,cis-HOONO Daniel P. Schofield and Henrik G. Kjaergaard pp 1810–1814 DOI: 10.1021/jp0448999 Supporting Info

Probing the Electronic Structure of [2Fe-2S] Clusters with Three Coordinate Iron Sites by Use of Photoelectron Spectroscopy You-Jun Fu, Xin Yang, Xue-Bin Wang, and Lai-Sheng Wang pp 1815–1820 DOI: 10.1021/jp045177k

Theoretical Calculation of Structures and Proton Transfer in Hydrated Ammonia−Hydrogen Chloride Clusters Toshio Asada, Seisuke Takitani, and Shiro Koseki pp 1821–1827 DOI: 10.1021/jp045933m

Excitation, Ionization, and Fragmentation of Chiral Molecules in Asymmetric Microenvironments: A Mass-Resolved R2PI Spectroscopic Study Susanna Piccirillo, Flaminia Rondino, Daniele Catone, Anna Giardini Guidoni, Alessandra Paladini, Mario Tacconi, Mauro Satta, and Maurizio Speranza pp 1828–1835 DOI: 10.1021/jp044510h

Theoretical Study of O2−H2O: Potential Energy Surface, Molecular Vibrations, and Equilibrium Constant at Atmospheric Temperatures Akiyoshi Sabu, Satomi Kondo, Ryu Saito, Yasuko Kasai, and Kenro Hashimoto pp 1836–1842 DOI: 10.1021/jp0482518 Supporting Info

Reaction of Hydrogen Atoms with Hydroxide Ions in High-Temperature and High-Pressure Water Timothy W. Marin and Charles D. Jonah, David M. Bartels pp 1843–1848 DOI: 10.1021/jp046737i

Atmospheric Chemistry of 4:2 Fluorotelomer Alcohol (n-C4F9CH2CH2OH): Products and Mechanism of Cl Atom Initiated Oxidation in the Presence of NOx M. P. Sulbaek Andersen and O. J. Nielsen, M. D. Hurley, J. C. Ball, and T. J. Wallington, D. A. Ellis, J. W. Martin, and S. A. Mabury pp 1849–1856 DOI: 10.1021/jp045672g

Reflected Shock Tube Studies of High-Temperature Rate Constants for OH + CH4 → CH3 + H2O and CH3 + NO2 → CH3O + NO N. K. Srinivasan, M.-C. Su, J. W. Sutherland, and J. V. Michael pp 1857–1863 DOI: 10.1021/jp040679j Supporting Info

Temperature Dependence of the Mass Accommodation Coefficients of 2-Nitrophenol, 2-Methylphenol, 3-Methylphenol, and 4-Methylphenol on Aqueous Surfaces Gontrand Leyssens, Florent Louis, and Jean-Pierre Sawerysyn pp 1864–1872 DOI: 10.1021/jp0474430 Supporting Info

Modeling Chlorite−Iodide Reaction Dynamics Using a Chlorine Dioxide−Iodide Reaction Mechanism Maryam Jowza and Simeen Sattar, Robert J. Olsen pp 1873–1878 DOI: 10.1021/jp0457895

Kinetics and Mechanistic Studies of the Atmospheric Oxidation of Alkynes Laurence Y. Yeung, Michael J. Pennino, Angela M. Miller, and Matthew J. Elrod pp 1879–1889 DOI: 10.1021/jp0454671

Ab Initio and Direct Dynamics Studies of the Reaction of Singlet Methylene with Acetylene and the Lifetime of the Cyclopropene Complex Hua-Gen Yu and James T. Muckerman pp 1890–1896 DOI: 10.1021/jp045049w

Molecular Structure and Conformational Composition of 2-Chloro-1-phenylethanone, ClH2C - C(=O)Ph, Obtained Using Gas-Phase Electron-Diffraction Data and Results from Theoretical Calculations Kirsten Aarset and Kolbjørn Hagen pp 1897–1902 DOI: 10.1021/jp0404192

Structures of Cationized Proline Analogues: Evidence for the Zwitterionic Form Andrew S. Lemoff, Matthew F. Bush, and Evan R. Williams pp 1903–1910 DOI: 10.1021/jp0466800

Electron and Nuclear Positions in the Short Hydrogen Bond in Urotropine-N-oxide·Formic Acid Cara L. Nygren, Chick C. Wilson, and John F. C. Turner pp 1911–1919 DOI: 10.1021/jp047187r Supporting Info

Control of Local Ionization and Charge Transfer in the Bifunctional Molecule 2-Phenylethyl-N,N-dimethylamine Using Rydberg Fingerprint Spectroscopy Wei Cheng, Narayanan Kuthirummal, Jaimie L. Gosselin, Theis I. Sølling, Rainer Weinkauf, and Peter M. Weber pp 1920–1925 DOI: 10.1021/jp046400g

Anion−Tri-s-triazine Bonding: A Case for Anion Recognition Wenxu Zheng, Ning-Bew Wong, and Anmin Tian pp 1926–1932 DOI: 10.1021/jp045827k

Environmental Effects on the Spectroscopic Properties of Gallic Acid: A Combined Classical and Quantum Mechanical Study Chiara Cappelli, Benedetta Mennucci, and Susanna Monti pp 1933–1943 DOI: 10.1021/jp044781s Supporting Info

Relative Stability of Mixed [3 + 1] Tc and Re Complexes: a Computational and Conceptual DFT Study B. Safi, J. Mertens, F. De Proft, R. Alberto, and P. Geerlings pp 1944–1951 DOI: 10.1021/jp045448r Supporting Info

Determination of the Chelating Site Preferentially Involved in the Complex of Lead(II) with Caffeic Acid: A Spectroscopic and Structural Study L. Boilet, J. P. Cornard, and C. Lapouge pp 1952–1960 DOI: 10.1021/jp047703d

Characterization of the Oxidation Products of Styryl-Substituted Terthiophenes and Sexithiophenes Using Electronic Absorption Spectroscopy and Time-Dependent DFT Tracey M. Clarke, Keith C. Gordon, David L. Officer, and Daina K. Grant pp 1961–1973 DOI: 10.1021/jp0404551 Supporting Info

Reaction Paths of Tautomerization between Hydroxypyridines and Pyridones Noriko Tsuchida and Shinichi Yamabe pp 1974–1980 DOI: 10.1021/jp040451w Supporting Info

Oxo−Hydroxy Tautomerism of 5-Fluorouracil: Water-Assisted Proton Transfer Nadezhda Markova, Venelin Enchev, and Iliana Timtcheva pp 1981–1988 DOI: 10.1021/jp046132m

Refinement of Borate Structures from 11B MAS NMR Spectroscopy and Density Functional Theory Calculations of 11B Electric Field Gradients Michael Ryan Hansen, Georg K. H. Madsen, Hans J. Jakobsen, and Jørgen Skibsted pp 1989–1997 DOI: 10.1021/jp045767i Supporting Info

Orientational Ordering of a Bent-Core Mesogen by Two-Dimensional 13C NMR Spectroscopy J. Xu, K. Fodor-Csorba, and Ronald Y. Dong pp 1998–2005 DOI: 10.1021/jp045644y

Linear Free-Energy Relationships and the Density Functional Theory: An Analog of the Hammett Equation Yamil Simón-Manso pp 2006–2011 DOI: 10.1021/jp0454467 Supporting Info

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 pp 2012–2018 DOI: 10.1021/jp045141s Supporting Info

Oxidation of CO by SO2: A Theoretical Study George B. Bacskay and John C. Mackie pp 2019–2025 DOI: 10.1021/jp045086n

Effect of Substituents on the Strength of A−Cl- (A = Si, Ge, and Sn) Bonds in Hypervalent Systems: ACl5-, ACl4F-, and A(CH3)3Cl2- Changtong Hao, Jennifer D. Kaspar, Catherine E. Check, Kim C. Lobring, Thomas M. Gilbert, and Lee S. Sunderlin pp 2026–2034 DOI: 10.1021/jp040743x Supporting Info

Issue 10

Proton Affinities of Borane−Amines: Consequences on Dihydrogen Bonding G. Naresh Patwari pp 2035–2038 DOI: 10.1021/jp044445b Supporting Info

From Alcohols to Sugars - How Does the Reactivity of α-Hydroxyalkyl Radicals Change with Structure? A Quantitative Examination by Pulse Radiolysis P. Yadav and B. S. Madhava Rao, S. N. Batchelor, P. O'Neill pp 2039–2042 DOI: 10.1021/jp050216t

Hydrogen-Bond Formation between Isoindolo[2,1-a]indol-6-one and Aliphatic Alcohols in n-Hexane Attila Demeter and Tibor Bérces pp 2043–2049 DOI: 10.1021/jp045495j

Nonadiabatic Time-Dependent Wave Packet Study of the D+ + H2 Reaction System Tian-Shu Chu and Ke-Li Han pp 2050–2056 DOI: 10.1021/jp0451391

Three Dimensional Quantum Dynamics of (H-, H2) and Its Isotopic Variants Aditya Narayan Panda, Kousik Giri, and N. Sathyamurthy pp 2057–2061 DOI: 10.1021/jp044953l

One Electron Oxidation Induced Dimerization of 5-Hydroxytryptophol: Role of 5-Hydroxy Substitution G. H. Naik, K. Indira Priyadarsini, D. K. Maity, and Hari Mohan pp 2062–2068 DOI: 10.1021/jp048157r

Cα−H Bond-Stretching Frequency in Alcohols as a Probe of Hydrogen-Bonding Strength: A Combined Vibrational Spectroscopic and Theoretical Study of n-[1-D]Propanol S. Jarmelo, N. Maiti, V. Anderson, P. R. Carey, and R. Fausto pp 2069–2077 DOI: 10.1021/jp046683c

Photophysics of Octabutoxy Phthalocyaninato-Ni(II) in Toluene: Ultrafast Experiments and DFT/TDDFT Studies Tissa C. Gunaratne, Alexey V. Gusev, Xinzhan Peng, Angela Rosa, Giampaolo Ricciardi, Evert Jan Baerends, Corrado Rizzoli, Malcolm E. Kenney, and Michael A. J. Rodgers pp 2078–2089 DOI: 10.1021/jp0457444 Supporting Info

Femtosecond Fluorescence Dynamics of Rotation-Restricted Azobenzenophanes: New Evidence on the Mechanism of trans → cis Photoisomerization of Azobenzene Ying-Chih Lu and Eric Wei-Guang Diau, Hermann Rau pp 2090–2099 DOI: 10.1021/jp044934b

Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes Johannes Neugebauer and Evert Jan Baerends, Evtim V. Efremov, Freek Ariese, and Cees Gooijer pp 2100–2106 DOI: 10.1021/jp045360d Supporting Info

Protonated Serine Octamer Cluster: Structure Elucidation by Gas-Phase H/D Exchange Reactions Ulf Mazurek, Orit Geller, and Chava Lifshitz, Melinda A. McFarland, Alan G. Marshall, Bryan G. Reuben pp 2107–2112 DOI: 10.1021/jp0451344

Influence of Localized Excited States on the Transition Moment Directions of Charge Transfer Complex Absorptions D. Levy and B. R. Arnold pp 2113–2119 DOI: 10.1021/jp044969b Supporting Info

Breaking of Ketene Bonds during HCl Addition to Trimethylsilylketene Nathalie Piétri, Anouk Gaudel-Siri, Isabelle Couturier-Tamburelli, Jean-Marc Pons, and Jean-Pierre Aycard pp 2120–2126 DOI: 10.1021/jp044862o Supporting Info

Anharmonic, Temperature, and Matrix Effects on the Molecular Structure and Vibrational Frequencies of Lanthanide Trihalides LnX3 (Ln = La, Lu; X = F, Cl) Giuseppe Lanza and Camilla Minichino pp 2127–2138 DOI: 10.1021/jp045843h

Calculation of Vibrational Spectra of Linear Tetrapyrroles. 3. Hydrogen-Bonded Hexamethylpyrromethene Dimers Maria-Andrea Mroginski, Károly Németh, Tanja Bauschlicher, Werner Klotzbücher, Richard Goddard, Oliver Heinemann, Peter Hildebrandt, and Franz Mark pp 2139–2150 DOI: 10.1021/jp045805y Supporting Info

Rydberg−Valence Mixing in the Carbon 1s Near-Edge X-ray Absorption Fine Structure Spectra of Gaseous Alkanes Stephen G. Urquhart and Rob Gillies pp 2151–2159 DOI: 10.1021/jp045370e

UV-Induced Trithione → Trithiol Triple Proton Transfer in Trithiocyanuric Acid Isolated in Low-Temperature Matrixes Hanna Rostkowska, Leszek Lapinski, Artem Khvorostov, and Maciej J. Nowak pp 2160–2166 DOI: 10.1021/jp045243i

Ar-Matrix IR Spectra of 5-Halouracils Interpreted by Means of DFT Calculations Jan Cz. Dobrowolski, Joanna E. Rode, Robert Kołos, Michał H. Jamróz, Krzysztof Bajdor, and Aleksander P. Mazurek pp 2167–2182 DOI: 10.1021/jp045213f Supporting Info

Modeling the Competitive Dissociation of Protonated 2,3-Butanedione. The Enthalpy of Formation of Methylhydroxycarbene Xinping Liu, Michael L. Gross, and Paul G. Wenthold pp 2183–2189 DOI: 10.1021/jp0452094 Supporting Info

Mechanistic Studies of the Pyrolysis of 1,3-Butadiene, 1,3-Butadiene-1,1,4,4-d4, 1,2-Butadiene, and 2-Butyne by Supersonic Jet/Photoionization Mass Spectrometry Steven D. Chambreau, Jessy Lemieux, Liming Wang, and Jingsong Zhang pp 2190–2196 DOI: 10.1021/jp045010r

248-nm Laser Photolysis of CHBr3/O-Atom Mixtures: Kinetic Evidence for UV CO(A) Chemiluminescence in the Reaction of Methylidyne Radicals with Atomic Oxygen Ghanshyam L. Vaghjiani pp 2197–2206 DOI: 10.1021/jp046172q

IR Kinetic Spectroscopy Investigation of the CH4 + O(1D) Reaction Hong-bing Chen, W. D. Thweatt, Jinjin Wang, Graham P. Glass, and R. F. Curl pp 2207–2216 DOI: 10.1021/jp045521d

A Fast Flow Tube Study of Gas Phase H/D Exchange of Multiply Protonated Ubiquitin Orit Geller and Chava Lifshitz pp 2217–2222 DOI: 10.1021/jp044737c

Influence of Pb(II) on the Radical Properties of Humic Substances and Model Compounds E. Giannakopoulos, K. C. Christoforidis, A. Tsipis, M. Jerzykiewicz, and Y. Deligiannakis pp 2223–2232 DOI: 10.1021/jp045121q Supporting Info

Thermochemical Properties, Rotation Barriers, and Group Additivity for Unsaturated Oxygenated Hydrocarbons and Radicals Resulting from Reaction of Vinyl and Phenyl Radical Systems with O2 Nadia Sebbar and Henning Bockhorn, Joseph W. Bozzelli, pp 2233–2253 DOI: 10.1021/jp046285+ Supporting Info

Multifrequency Time-Resolved Electron Paramagnetic Resonance Investigations after Photolysis of Phosphine Oxide Photoinitiators. Dependence of Triplet Mechanism Chemically Induced Dynamic Electron Polarization on Microwave Frequency Timofei N. Makarov, Anton N. Savitsky, Klaus Möbius, Dieter Beckert, and Henning Paul pp 2254–2263 DOI: 10.1021/jp0454725 Supporting Info

Detailed Modeling of the Reaction of C2H5 + O2 Hans-Heinrich Carstensen, Chitralkumar V. Naik, and Anthony M. Dean pp 2264–2281 DOI: 10.1021/jp0451142 Supporting Info

Atmospheric Chemistry of Diethyl Methylphosphonate, Diethyl Ethylphosphonate, and Triethyl Phosphate Sara M. Aschmann, Ernesto C. Tuazon, and Roger Atkinson pp 2282–2291 DOI: 10.1021/jp0446938

Non-Watson−Crick Base Pairing in RNA. Quantum Chemical Analysis of the cis Watson−Crick/Sugar Edge Base Pair Family Judit E. Šponer, Nad'a Špaková, Petr Kulhánek, Jerzy Leszczynski, and Jiří Šponer pp 2292–2301 DOI: 10.1021/jp050132k Supporting Info

Comparison of the Photophysical Properties of Osmium(II) Bis(2,2‘:6‘,2‘ ‘-terpyridine) and the Corresponding Ethynylated Derivative Andrew C. Benniston, Anthony Harriman, Peiyi Li, and Craig A. Sams pp 2302–2309 DOI: 10.1021/jp045637+ Supporting Info

Steric Strain versus Hyperconjugative Stabilization in Ethane Congeners Lingchun Song, Yuchun Lin, Wei Wu, Qianer Zhang, and Yirong Mo pp 2310–2316 DOI: 10.1021/jp044700s

Influence of Substituents on the Anharmonicity of νs(OH) Vibration in Phenol Derivatives Explored by Experimental and Theoretical Approach Bogusława Czarnik-Matusewicz, Maria Rospenk, Aleksander Koll, and Janez Mavri pp 2317–2324 DOI: 10.1021/jp0455273 Supporting Info

Elucidation of the Electronic Structure of Molecules with the Help of NMR Spin−Spin Coupling Constants: The FH Molecule Jürgen Gräfenstein, Tell Tuttle, and Dieter Cremer pp 2325–2339 DOI: 10.1021/jp045463w

Comprehensive Density Functional Theory Study on Serine and Related Ions in Gas Phase: Conformations, Gas Phase Basicities, and Acidities Ren Miao, Chen Jin, Gaosheng Yang, Jin Hong, Chunmei Zhao, and Longgen Zhu pp 2340–2349 DOI: 10.1021/jp0453919 Supporting Info

Ab Initio Study of the Influence of Trimer Formation on One- and Two-Bond Spin−Spin Coupling Constants Across an X−H−Y Hydrogen Bond: AH:XH:YH3 Complexes for A, X = 19F, 35Cl and Y = 15N, 31P Janet E. Del Bene, José Elguero, Ibon Alkorta, Otilia Mó, and Manuel Yáñez pp 2350–2355 DOI: 10.1021/jp0406666

Unimolecular and Bimolecular Calculations for HN2 P. J. S. B. Caridade, S. P. J. Rodrigues, F. Sousa, and A. J. C. Varandas pp 2356–2363 DOI: 10.1021/jp045102g

Theoretical Study on Stability and Properties of NC2O Isomers Guang-tao Yu, Yi-hong Ding, Xu-ri Huang, Hong-tao Bai, and Chia-chung Sun pp 2364–2372 DOI: 10.1021/jp044886v Supporting Info

A TDDFT Study of the Optical Response of DNA Bases, Base Pairs, and Their Tautomers in the Gas Phase Argyrios Tsolakidis and Efthimios Kaxiras pp 2373–2380 DOI: 10.1021/jp044729w

Ozonolysis of Fluoroethene: Theoretical Study of Unimolecular Decomposition Paths of Primary and Secondary Fluorozonide Ivan Ljubić and Aleksandar Sabljić pp 2381–2393 DOI: 10.1021/jp044706h Supporting Info

Direct Observation of the 4-Methoxyphenylnitrene Intersystem Crossing from S1 to T1 Using Picosecond Kerr-Gated Time-Resolved Resonance Raman Spectroscopy Wai Ming Kwok, Pik Ying Chan, and David Lee Phillips pp 2394–2400 DOI: 10.1021/jp044670t Supporting Info

Theoretical and Experimental Study of the Product Branching in the Reaction of Acetic Acid with OH Radicals F. De Smedt, X. V. Bui, T. L. Nguyen, J. Peeters, and L. Vereecken pp 2401–2409 DOI: 10.1021/jp044679v Supporting Info

Comment on “Computational Investigation of SO3−NH3-nXn (n = 0−3; X = F, Cl) Interactions” Paola Antoniotti, Stefano Borocci and Felice Grandinetti pp 2410–2411 DOI: 10.1021/jp044563z

Reply to Comment on “Computational Investigation of SO3−NH3-nXn (n = 0−3; X = F, Cl) Interactions” Mohammad Solimannejad, Abderrahim Boutalib p 2412 DOI: 10.1021/jp0407674

Issue 11

Multidimensional Analytical Method Based on Binary Phase Shaping of Femtosecond Pulses I. Pastirk, M. Kangas and M. Dantus pp 2413–2416 DOI: 10.1021/jp0502959

Control of Bond-Cleaving Reactions of Free Protonated Tryptophan Ion by Femtosecond Laser Pulses H. Kang, C. Dedonder-Lardeux, C. Jouvet, G. Grégoire, C. Desfrançois, J.-P. Schermann, M. Barat, and J. A. Fayeton pp 2417–2420 DOI: 10.1021/jp0407167

A Theoretical Method to Analyze Diffusion of Probe Molecules in Nanostructured Fluids by Fluorescence Correlation Spectroscopy Kazuhiko Seki, Akiko Masuda, Kiminori Ushida, and M. Tachiya pp 2421–2427 DOI: 10.1021/jp045997x

Photoinduced Intramolecular Electron-Transfer Processes in [60]Fullerene-(Spacer)-N,N-Bis(biphenylyl)aniline Dyad in Solutions G. Abraham Rajkumar, Atula S. D. Sandanayaka, Kei-ichiro Ikeshita, Mitsunari Itou, Yasuyuki Araki, Yoshio Furusho, Nobuhiro Kihara, Osamu Ito, and Toshikazu Takata pp 2428–2435 DOI: 10.1021/jp046879c Supporting Info

Studying Molecular 3D Structure and Dynamics by High-Resolution Solid-State NMR: Application to l-Tyrosine-Ethylester Karsten Seidel, Manuel Etzkorn, Lars Sonnenberg, Christian Griesinger, Angelika Sebald, and Marc Baldus pp 2436–2442 DOI: 10.1021/jp045605m Supporting Info

Ultrafast Proton Transfer Dynamics of Hydroxystilbene Photoacids Frederick D. Lewis, Louise E. Sinks, Wilfried Weigel, Meledathu C. Sajimon, and Elizabeth M. Crompton pp 2443–2451 DOI: 10.1021/jp044942s Supporting Info

Remarkable Reactivities of the Xanthone Ketyl Radical in the Excited State Compared with That in the Ground State Masanori Sakamoto, Xichen Cai, Michihiro Hara, Mamoru Fujitsuka, and Tetsuro Majima pp 2452–2458 DOI: 10.1021/jp0448907

Anomalous Green Emission and Energy Transfer in the N,N-Dimethylformamide/Hydrochloric Acid/Europium Chloride System O. P. Dimitriev and V. V. Kislyuk pp 2459–2464 DOI: 10.1021/jp045445e

Ultrafast Energy Migration in Platinum(II) Diimine Complexes Bearing Pyrenylacetylide Chromophores Evgeny O. Danilov, Irina E. Pomestchenko, Solen Kinayyigit, Pier L. Gentili, Muriel Hissler, Raymond Ziessel, and Felix N. Castellano pp 2465–2471 DOI: 10.1021/jp045269+

Ultrafast Energy Transfer between the 3MLCT State of [RuII(dmb)2(bpy-an)]2+ and the Covalently Appended Anthracene Jon R. Schoonover, Dana M. Dattelbaum, Anton Malko, Victor I. Klimov, and Thomas J. Meyer, David J. Styers-Barnett, Erika Z. Gannon, Jeremy C. Granger, W. Steven Aldridge, III, and John M. Papanikolas pp 2472–2475 DOI: 10.1021/jp044444j

Geometric and Electronic Structures of Multiple-Decker One-End Open Sandwich Clusters: Eun(C8H8)n- (n = 1−4) Ryuta Takegami, Natsuki Hosoya, Jun-ichi Suzumura, Atsushi Nakajima, and Satoshi Yabushita pp 2476–2486 DOI: 10.1021/jp044806n

Stacked Clusters of Polycyclic Aromatic Hydrocarbon Molecules M. Rapacioli, F. Calvo and F. Spiegelman, C. Joblin, D. J. Wales pp 2487–2497 DOI: 10.1021/jp046745z

Laser Spectroscopic Investigation of Salicylic Acids Hydrogen Bonded with Water in Supersonic Jets: Microsolvation Effects for Excited State Proton Dislocation Eman Abd El-Hakam Abou El-Nasr, Asuka Fujii, Toru Yahagi, Takayuki Ebata, and Naohiko Mikami pp 2498–2504 DOI: 10.1021/jp046381a

Thermochemical Properties of the Ammonia−Water Ionized Dimer Probed by Ion−Molecule Reactions Safwat Abdel Azeim and Guillaume van der Rest pp 2505–2513 DOI: 10.1021/jp045425c

Quantum Chemical and Master Equation Simulations of the Oxidation and Isomerization of Vinoxy Radicals Keith T. Kuwata, Alam S. Hasson, Ray V. Dickinson, Erin B. Petersen, and Lukas C. Valin pp 2514–2524 DOI: 10.1021/jp047299i

Vibrational Distributions of the CO(v) Products of the C2H2 + O(3P) and HCCO + O(3P) Reactions Studied by FTIR Emission Viktor Chikan and Stephen. R. Leone pp 2525–2533 DOI: 10.1021/jp040585+

UV-Absorption Spectra of the Radical Transients Generated from the 193-nm Photolysis of Allene, Propyne, and 2-Butyne Askar Fahr and Allan H. Laufer pp 2534–2539 DOI: 10.1021/jp0406058

Rates of Homogeneous Ice Nucleation in Levitated H2O and D2O Droplets Peter Stöckel, Inez M. Weidinger, Helmut Baumgärtel, Thomas Leisner pp 2540–2546 DOI: 10.1021/jp047665y

Reaction of Hydroxyl Radical with Aromatic Hydrocarbons in Nonaqueous Solutions: A Laser Flash Photolysis Study in Acetonitrile James S. Poole, Xiaofeng Shi, Christopher M. Hadad, and Matthew S. Platz pp 2547–2551 DOI: 10.1021/jp0452150 Supporting Info

Nitrate Radical Quantum Yield from Peroxyacetyl Nitrate Photolysis Bradley A. Flowers, Mark E. Angerhofer, William R. Simpson, Tomoki Nakayama, and Yutaka Matsumi pp 2552–2558 DOI: 10.1021/jp045529n

Reactions of POxCly- Ions with H and H2 from 298 to 500 K Anthony J. Midey, Thomas M. Miller, Robert A. Morris, and A. A. Viggiano pp 2559–2563 DOI: 10.1021/jp045203e

Theoretical Investigation of the Mechanisms of Reaction of NCN with NO and NS Hsin-Tsung Chen and Jia-Jen Ho pp 2564–2571 DOI: 10.1021/jp045060w Supporting Info

Infrared Spectrum of Nitric Acid Dihydrate: Influence of Particle Shape Robert Wagner, Ottmar Möhler, Harald Saathoff, Olaf Stetzer, and Ulrich Schurath pp 2572–2581 DOI: 10.1021/jp044997u

Study on the Prediction of Visible Absorption Maximum of Phthalocyanine Compounds by Semiempirical Quantum Methods S. Feng Yuan and Z. Rong Chen pp 2582–2585 DOI: 10.1021/jp049069+

On the Solid State Structure of 4-Iodobenzoic Acid Cara L. Nygren, Chick C. Wilson, and John F. C. Turner pp 2586–2593 DOI: 10.1021/jp047189b Supporting Info

Theoretical ONIOM2 Study on Pyridine Adsorption in the Channels and Intersection of ZSM-5 Shuping Yuan, Wei Shi, Bingrui Li, Jianguo Wang, Haijun Jiao, and Yong-Wang Li pp 2594–2601 DOI: 10.1021/jp045979f

Theoretical Calculations on the Cycloreversion of Oxetane Radical Cations M. Angeles Izquierdo, Luis R. Domingo, and Miguel A. Miranda pp 2602–2607 DOI: 10.1021/jp045832o

Study of π Halogen Bonds in Complexes C2H4-nFn−ClF (n = 0−2) Rui-Yan Li, Zhi-Ru Li, Di Wu, Ying Li, Wei Chen, and Chia-Chung Sun pp 2608–2613 DOI: 10.1021/jp045001i

Role of the Oxyallyl Substructure in the Near Infrared (NIR) Absorption in Symmetrical Dye Derivatives: A Computational Study Ch. Prabhakar, G. Krishna Chaitanya, Sanyasi Sitha, K. Bhanuprakash, and V. Jayathirtha Rao pp 2614–2622 DOI: 10.1021/jp044954d

Gas Phase Chemistry in Gallium Nitride CVD: Theoretical Determination of the Arrhenius Parameters for the First Ga−C Bond Homolysis of Trimethylgallium Rochus Schmid and Daniel Basting pp 2623–2630 DOI: 10.1021/jp045343o Supporting Info

Reference Trajectory Tracking for Locally Designed Coherent Quantum Controls Mazyar Mirrahimi, Gabriel Turinici, and Pierre Rouchon pp 2631–2637 DOI: 10.1021/jp0472461

Multilayer Formulation of the Fragment Molecular Orbital Method (FMO) Dmitri G. Fedorov, Toyokazu Ishida, and Kazuo Kitaura pp 2638–2646 DOI: 10.1021/jp047186z Supporting Info

Critical Re-evaluation of the O−H Bond Dissociation Enthalpy in Phenol Peter Mulder, Hans-Gert Korth, Derek A. Pratt, Gino A. DiLabio, Luca Valgimigli, G. F. Pedulli, and K. U. Ingold pp 2647–2655 DOI: 10.1021/jp047148f Supporting Info

Detailed Ab Initio Studies of the Conformers and Conformational Distributions of Gaseous Tryptophan Zhijian Huang and Zijing Lin pp 2656–2659 DOI: 10.1021/jp0461201 Supporting Info

First Principle Computational Study on the Full Conformational Space of l-Proline Diamides Michelle A. Sahai, Tara A. K. Kehoe, Joseph C. P. Koo, David H. Setiadi, Gregory A. Chass, Bela Viskolcz, Botond Penke, Emil F. Pai, and Imre G. Csizmadia pp 2660–2679 DOI: 10.1021/jp040594i

An Atomic Charge−Charge Flux−Dipole Flux Atom-in-Molecule Decomposition for Molecular Dipole-Moment Derivatives and Infrared Fundamental Intensities Roberto L. A. Haiduke and Roy E. Bruns pp 2680–2688 DOI: 10.1021/jp045357u

Frontier Orbitals of Trivalent Cages: (3,6) Cages and (4,6) Cages S. Compernolle and A. Ceulemans pp 2689–2697 DOI: 10.1021/jp0446229

Comment on “Are Vibrationally Excited Molecules a Clue for the O3 Deficit Problem and HOx Dilemma in the Middle Atmosphere?” Gregory P. Smith and Richard A. Copeland pp 2698–2699 DOI: 10.1021/jp0405613

Reply to the Comment on “Are Vibrationally Excited Molecules a Clue for the O3 Deficit Problem and HOx Dilemma in the Middle Atmosphere?” A. J. C. Varandas pp 2700–2702 DOI: 10.1021/jp040745h

Comment on the “Thermodynamic Dissociation Constant of the Bisulfate Ion from Raman and Ion Interaction Modeling Studies of Aqueous Sulfuric Acid at Low Temperatures” Simon L. Clegg and Peter Brimblecombe pp 2703–2706 DOI: 10.1021/jp0401170 Supporting Info

Reply to “Comment on the ‘Thermodynamic Dissociation Constant of the Bisulfate Ion from Raman and Ion Interaction Modeling Studies of Aqueous Sulfuric Acid at Low Temperatures'” D. A. Knopf, B. P. Luo, U. K. Krieger, and Thomas Koop pp 2707–2709 DOI: 10.1021/jp040300t Supporting Info

Absolute Intensities of CH Stretching Overtones in Alkenes Zimei Rong, Bryan R. Henry, Timothy W. Robinson, and Henrik G. Kjaergaard: p 2710 DOI: 10.1021/jp058053w

Issue 12

Wavelength-Dependent Stereodifferentiation in the Fluorescence Quenching of Asymmetric Naphthalene-Based Dyads by Amines Sergio Abad, Uwe Pischel, and Miguel A. Miranda pp 2711–2717 DOI: 10.1021/jp047996a Supporting Info

Excited-State Double-Proton Transfer in the 7-Azaindole Dimer in the Gas Phase. 1. Evidence of Complete Localization in the Lowest Excited Electronic State of Asymmetric Isotopomers Kenji Sakota and Hiroshi Sekiya pp 2718–2721 DOI: 10.1021/jp045773e

Excited-State Double-Proton Transfer in the 7-Azaindole Dimer in the Gas Phase. 2. Cooperative Nature of Double-Proton Transfer Revealed by H/D Kinetic Isotopic Effects Kenji Sakota and Hiroshi Sekiya pp 2722–2727 DOI: 10.1021/jp045772m

Chiral Organic Radical Cation and Dication. A Reversible Chiroptical Redox Switch Based on Stepwise Transformation of Optically Active Tetrakis(p-alkoxyphenyl)ethylenes to Radical Cations and Dications Tadashi Mori and Yoshihisa Inoue pp 2728–2740 DOI: 10.1021/jp044917m Supporting Info

Internal Noise Stochastic Resonance in NO Reduction by CO on Platinum Surfaces Yubing Gong, Zhonghuai Hou, and Houwen Xin pp 2741–2745 DOI: 10.1021/jp044664x

An Experimental and Theoretical Investigation of the Photophysics of 1-Hydroxy-2-naphthoic Acid H. Mishra, S. Maheshwary, H. B. Tripathi, and N. Sathyamurthy pp 2746–2754 DOI: 10.1021/jp0461091

Spectroscopic Studies on Inclusion Properties of Fullerenocalix[4]arene Conjugates with Metal Ions Chuping Luo, Dirk M. Guldi, Antonio Soi, and Andreas Hirsch pp 2755–2759 DOI: 10.1021/jp044845z

Frequency Dependent Complex Refractive Indices of Supercooled Liquid Water and Ice Determined from Aerosol Extinction Spectra A. Y. Zasetsky, A. F. Khalizov, M. E. Earle, and J. J. Sloan pp 2760–2764 DOI: 10.1021/jp044823c Supporting Info

Gas-Phase Observation of Multiply Charged C60 Anions Vince Cammarata, Tan Guo, Andreas Illies, Lidong Li, and Philip Shevlin pp 2765–2767 DOI: 10.1021/jp044785x

Oxidation Studies of Dipositive Actinide Ions, An2+ (An = Th, U, Np, Pu, Am) in the Gas Phase: Synthesis and Characterization of the Isolated Uranyl, Neptunyl, and Plutonyl Ions UO22+(g), NpO22+(g), and PuO22+(g) John K. Gibson, Richard G. Haire, Marta Santos, Joaquim Marçalo, and António Pires de Matos pp 2768–2781 DOI: 10.1021/jp0447340

Infrared Spectra and Electronic Structure Calculations for the Group 2 Metal M(OH)2 Dihydroxide Molecules Xuefeng Wang and Lester Andrews pp 2782–2792 DOI: 10.1021/jp044660s

Photodecomposition of Organic Peroxides Containing Coumarin Chromophore: Spectroscopic Studies Dmitry E. Polyansky and Douglas C. Neckers pp 2793–2800 DOI: 10.1021/jp044554q Supporting Info

Ultraviolet and Infrared Photodissociation of Si+(C6H6)n and Si+(C6H6)nAr Clusters J. B. Jaeger, E. D. Pillai, T. D. Jaeger, and M. A. Duncan pp 2801–2808 DOI: 10.1021/jp044798a

Theoretical and Experimental Studies of Water Complexes of p- and o-Aminobenzoic Acid Yonggang He, Chengyin Wu, and Wei Kong pp 2809–2815 DOI: 10.1021/jp0444565

Study of Singlet and Triplet 2,6-Difluorophenylnitrene by Time-Resolved Infrared Spectroscopy Sarah Mandel, Jin Liu, Christopher M. Hadad, and Matthew S. Platz pp 2816–2821 DOI: 10.1021/jp045254b Supporting Info

Mechanistic Pathways of the Hydroxyl Radical Reactions of Quinoline. 1. Identification, Distribution, and Yields of Hydroxylated Products A. Roxana Nicolaescu, Olaf Wiest, and Prashant V. Kamat pp 2822–2828 DOI: 10.1021/jp0450179

Mechanistic Pathways of the Hydroxyl Radical Reactions of Quinoline. 2. Computational Analysis of Hydroxyl Radical Attack at C Atoms A. Roxana Nicolaescu, Olaf Wiest, and Prashant V. Kamat pp 2829–2835 DOI: 10.1021/jp045016g Supporting Info

On the Conformational Memory in the Photodissociation of Formic Acid E. Martínez-Núñez, S. A. Vázquez, I. Borges, Jr., A. B. Rocha, C. M. Estévez, J. F. Castillo, and F. J. Aoiz pp 2836–2839 DOI: 10.1021/jp050147i

2‘,7‘-Difluorofluorescein Excited-State Proton Reactions: Correlation between Time-Resolved Emission and Steady-State Fluorescence Intensity Angel Orte, Ruperto Bermejo, Eva M. Talavera, Luis Crovetto, and Jose M. Alvarez-Pez pp 2840–2846 DOI: 10.1021/jp044681m

Pulse Radiolysis of 4,4‘-Bipyridyl Aqueous Solutions at Elevated Temperatures: Spectral Changes and Reaction Kinetics up to 400 °C Mingzhang Lin, Yosuke Katsumura, Hui He, Yusa Muroya, Zhenhui Han, Toyoaki Miyazaki, and Hisaaki Kudo pp 2847–2854 DOI: 10.1021/jp044590p

Quantum Yields for Cl(2Pj) Atom Formation from the Photolysis of Chlorofluorocarbons and Chlorinated Hydrocarbons at 193.3 nm Fumikazu Taketani, Kenshi Takahashi, and Yutaka Matsumi pp 2855–2860 DOI: 10.1021/jp044218+

H2 and Cl2 Production in the Radiolysis of Calcium and Magnesium Chlorides and Hydroxides Jay A. LaVerne and Lav Tandon pp 2861–2865 DOI: 10.1021/jp044166o

Quantum Chemical Interaction Energy Surfaces of Ethylene and Propene Dimers Jukka-Pekka Jalkanen, Sallaraisa Pulkkinen, and Tapani A. Pakkanen, Richard L. Rowley pp 2866–2874 DOI: 10.1021/jp047325c

Computational Study of the Stone−Wales Transformation in C36 Ying-fu Jin and Ce Hao pp 2875–2877 DOI: 10.1021/jp046910a

DFT/TDDFT Studies of the Geometry, Electronic Structure and Spectra of (12S)-1,4,7,10-Tetraazadicyclo[10,3,0]-pentadecane-3,11-dione and Its Derivatives Wei Li, Yi-Bo Wang, Ioana Pavel, Quan Yuan, Yong Ye, En-Qin Fu, Ming-Dao Luo, Ji-Ming Hu, and Wolfgang Kiefer pp 2878–2886 DOI: 10.1021/jp0463262

A Density Functional Theory Study for the Hydrogen-Bonded Nucleic Acid Base Pair: Cytosine Dimer Prabhat K. Sahu, Rama K. Mishra, and Shyi-Long Lee pp 2887–2893 DOI: 10.1021/jp0459965 Supporting Info

Experimental and Computational Studies of Structure and Bonding in Parent and Reduced Forms of the Azo Dye Orange II Laurence C. Abbott, Stephen N. Batchelor, John Oakes, Bruce C. Gilbert, Adrian C. Whitwood, John R. Lindsay Smith, and John N. Moore pp 2894–2905 DOI: 10.1021/jp045216s Supporting Info

A Molecular Dynamics Investigation of Rare-Gas Solvated Cation−Benzene Clusters Using a New Model Potential M. Albertí, A. Castro, A. Laganà, M. Moix, F. Pirani, D. Cappelletti, and G. Liuti pp 2906–2911 DOI: 10.1021/jp0450078

A Quantitative Curve-Crossing Model for Radical Fragmentation Edward D. Lorance, Ian R. Gould pp 2912–2919 DOI: 10.1021/jp0449713 Supporting Info

Inverse Sodium Hydride: Density Functional Theory Study of the Large Nonlinear Optical Properties Wei Chen, Zhi-Ru Li, Di Wu, Ying Li, Rui-Yan Li, and Chia-Chung Sun pp 2920–2924 DOI: 10.1021/jp044541c Supporting Info

Comprehensive Study of Density Functional Theory Based Properties for Group 14 Atoms and Functional Groups, −XY3 (X = C, Si, Ge, Sn, Pb, Element 114; Y = CH3, H, F, Cl, Br, I, At) Kalathingal T. Giju, Frank De Proft, and Paul Geerlings pp 2925–2936 DOI: 10.1021/jp050463x Supporting Info

New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-ζ Basis Set 6-311+G(d,p) M. P. Andersson and P. Uvdal pp 2937–2941 DOI: 10.1021/jp045733a

Partial Hydrogen Bonds: Structural Studies on Thioureidoalkylphosphonates Lilianna Chcińska and Sławomir J. Grabowski pp 2942–2947 DOI: 10.1021/jp045469l Supporting Info

Probing the Excited States of Ru(II) Complexes with Dipyrido[2,3-a:3‘,2‘-c]phenazine: A Transient Resonance Raman Spectroscopy and Computational Study Sarah L. Howell, Keith C. Gordon, and John J. McGarvey pp 2948–2956 DOI: 10.1021/jp040637v Supporting Info

Theoretical and Experimental Reevaluation of the Basicity of λ3-Phosphinine Nguyen-Nguyen Pham-Tran, Guy Bouchoux, David Delaere, and Minh Tho Nguyen pp 2957–2963 DOI: 10.1021/jp045339c

The Mechanism of Unimolecular Decomposition of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane. A Computational DFT Study Sergiy Okovytyy, Yana Kholod, Mohammad Qasim, Herbert Fredrickson, and Jerzy Leszczynski pp 2964–2970 DOI: 10.1021/jp045292v

On the Extent of Intramolecular Hydrogen Bonding in Gas-Phase and Hydrated 1,2-Ethanediol Deborah L. Crittenden, Keiran C. Thompson, and Meredith J. T. Jordan pp 2971–2977 DOI: 10.1021/jp045233h

DFT-PCM Studies of Solvent Effects on the Cross-Interaction Constants in Benzhydryl Cation and Anion Formation Chang Kon Kim, Kyung A. Lee, Chang Kook Sohn, Dae Dong Sung, Hyuck Keun Oh, and Ikchoon Lee pp 2978–2983 DOI: 10.1021/jp045455f Supporting Info

Sticky Dissociative Electron Transfer to Polychloroacetamides. In-Cage Ion−Dipole Interaction Control through the Dipole Moment and Intramolecular Hydrogen Bond Cyrille Costentin, Cyril Louault, Marc Robert, and Anne-Lucie Teillout pp 2984–2990 DOI: 10.1021/jp0442549

Comments on “Theoretical Studies of Ground and Excited Electronic States in a Series of Halide Rhenium(I) Bipyridine Complexes” Antonín Vlek, Jr. and Stanislav Záliš pp 2991–2992 DOI: 10.1021/jp0445829

Issue 13

Intramolecular Triplet−Triplet Energy Transfer in Oxa- and Aza-di-π-methane Photosensitized Systems Luis M. Frutos, Unai Sancho, and Obis Castaño pp 2993–2995 DOI: 10.1021/jp050550p

Large Two-Photon Absorption (TPA) Cross-Section of Directly Linked Fused Diporphyrins Deok Yun Kim, Tae Kyu Ahn, Jung Ho Kwon, and Dongho Kim, Takahisa Ikeue, Naoki Aratani, and Atsuhiro Osuka, Motoyuki Shigeiwa and Shuichi Maeda pp 2996–2999 DOI: 10.1021/jp050747h Supporting Info

Ultrafast Excited-State Dynamics Preceding a Ligand Trans−Cis Isomerization of fac-[Re(Cl)(CO)3(t-4-styrylpyridine)2] and fac-[Re(t-4-styrylpyridine)(CO)3(2,2‘-bipyridine)]+ Michael Busby, Pavel Matousek, Michael Towrie, and Antonín Vlek, Jr. pp 3000–3008 DOI: 10.1021/jp044753+

Comparison of and Investigation into the Size Effects on the Rotational Dynamics of Two Spherical Molecules: CCl4 and C60 Kyle B. Nichols and A. A. Rodriguez pp 3009–3014 DOI: 10.1021/jp045899b

Quasiclassical Trajectory Study of the O(3P) + CH4 → OH + CH3 Reaction with a Specific Reaction Parameters Semiempirical Hamiltonian Diego Troya and Elena García-Molina pp 3015–3023 DOI: 10.1021/jp044304+

Effects of (Multi)branching of Dipolar Chromophores on Photophysical Properties and Two-Photon Absorption Claudine Katan, Francesca Terenziani, Olivier Mongin, Martinus H. V. Werts, Laurent Porrès, Thomas Pons, Jerome Mertz, Sergei Tretiak, and Mireille Blanchard-Desce pp 3024–3037 DOI: 10.1021/jp044193e Supporting Info

A Cryosolution Infrared Study of the Complexes of Fluoroform with Ammonia and Pyridine: Evidence for a C−H···N Pseudo Blue-Shifting Hydrogen Bond Wouter A. Herrebout, Sonia M. Melikova, Sofie N. Delanoye, Konstantin S. Rutkowski, Dimitri N. Shchepkin, and Benjamin J. van der Veken pp 3038–3044 DOI: 10.1021/jp0448696

Kinetics of the Reactions of the CHBr2 and CHBr2O2 Radicals with O2 and NO Kyle D. Bayes, Randall R. Friedl, and Stanley P. Sander pp 3045–3051 DOI: 10.1021/jp044842m

Structural, Energetic, and Spectroscopic Features of Lower Energy Complexes of Superoxide Hydrates O2-(H2O)1-4 Victor Ya. Antonchenko and Eugene S. Kryachko pp 3052–3059 DOI: 10.1021/jp046498z Supporting Info

Explaining the Effects of T−O−T Bond Angles on NMR Chemical Shifts in Aluminosilicates: A Natural Bonding Orbital (NBO) and Natural Chemical Shielding (NCS) Analysis Yun Liu, Hanna Nekvasil, and John Tossell pp 3060–3066 DOI: 10.1021/jp046103b

Accurate Calculation of the Heats of Formation for Large Main Group Compounds with Spin-Component Scaled MP2 Methods Stefan Grimme pp 3067–3077 DOI: 10.1021/jp050036j Supporting Info

Theoretical Study of Singlet and Triplet Excitation Energies in Oligothiophenes E. Fabiano, F. Della Sala, and R. Cingolani, M. Weimer and A. Görling pp 3078–3085 DOI: 10.1021/jp044974f

Resonance Raman Study of Short-Time Photodissociation Dynamics of the Charge-Transfer Band Absorption of Nitrobenzene in Cyclohexane Solution Xin-Ming Zhu, Shu-Qiang Zhang, Xuming Zheng, and David Lee Phillips pp 3086–3093 DOI: 10.1021/jp0444114 Supporting Info

HI Photofragmentation Revisited. Comment on “Probing Excited Electronic States Using Vibrationally Mediated Photolysis: Application to Hydrogen Iodide” Aleksey B. Alekseyev, Daria B. Kokh, and Robert J. Buenker pp 3094–3096 DOI: 10.1021/jp044146m

Issue 14

The Effect of Low-Temperature Dynamics of the Dimethylammonium Group in [(CH3)2NH2]3Sb2Cl9 on Proton Spin−Lattice Relaxation and Narrowing of the Proton NMR Line L. Latanowicz, W. Medycki, and R. Jakubas pp 3097–3104 DOI: 10.1021/jp045080y

Direct Dynamics Study of Ultrafast Vibrational Energy Relaxation in Ice Ih Carina Bäcktorp, Jens Aage Poulsen, and Gunnar Nyman pp 3105–3110 DOI: 10.1021/jp044606b

Rotational and Vibrational Relaxation of Methane Excited to 2ν3 in CH4/H2 and CH4/He Mixtures at 296 and 193 K from Double-Resonance Measurements F. Menard-Bourcin, C. Boursier, L. Doyennette, and J. Menard pp 3111–3119 DOI: 10.1021/jp0448649

Femtosecond Time-Resolved Absorption Spectroscopy of Astaxanthin in Solution and in α-Crustacyanin Robielyn P. Ilagan, Ronald L. Christensen, Timothy W. Chapp, George N. Gibson, Torbjörn Pascher, Tomáš Polívka, and Harry A. Frank pp 3120–3127 DOI: 10.1021/jp0444161

On the Excited States Involved in the Luminescent Probe [Ru(bpy)2dppz]2+ Enrique R. Batista and Richard L. Martin pp 3128–3133 DOI: 10.1021/jp050673+

Master Equation Simulations of Bistable and Excitable Dynamics in a Model of a Thermochemical System Bogdan Nowakowski and Andrzej L. Kawczyński pp 3134–3138 DOI: 10.1021/jp047747m

Coherent Raman Spectra of the ν1 Mode of Carbon Suboxide Tony Masiello, Andrea J. Voorhees, Mark J. Abel, and Joseph W. Nibler pp 3139–3145 DOI: 10.1021/jp044358j

An Infrared Investigation of the (CO2)n- Clusters: Core Ion Switching from Both the Ion and Solvent Perspectives J.-W. Shin, N. I. Hammer, and M. A. Johnson, H. Schneider, A. Glöβ, and J. M. Weber pp 3146–3152 DOI: 10.1021/jp050092k

Water Dependence of the HO2 Self Reaction: Kinetics of the HO2−H2O Complex Nozomu Kanno, Kenichi Tonokura, Atsumu Tezaki, and Mitsuo Koshi pp 3153–3158 DOI: 10.1021/jp044592+

Isotope Effects on the Unimolecular Dissociation of Ionized 3-Methyl-2-butanol: Reactions via a Long-Lived C−H−C Hydrogen-Bridged Ion-Neutral Complex Steen Hammerum, Lars Bo Jensen, and Malene Mohr pp 3159–3165 DOI: 10.1021/jp0407425

Computational Study of the Reaction of Fluorine Atom with Acetone Yuzhen Li, Hui Li, Hua Hou, and Baoshan Wang pp 3166–3173 DOI: 10.1021/jp044086k Supporting Info

Mechanism of Scandium Ion Catalyzed Diels−Alder Reaction of Anthracenes with Methyl Vinyl Ketone Shunichi Fukuzumi, Junpei Yuasa, Toshio Miyagawa, and Tomoyoshi Suenobu pp 3174–3181 DOI: 10.1021/jp050347u Supporting Info

N4 Ring as a Square Planar Ligand in Novel MN4 Species Li Ping Cheng and Qian Shu Li pp 3182–3186 DOI: 10.1021/jp045348l

Excited States of Porphyrin Isomers and Porphycene Derivatives: A SAC-CI Study Jun-ya Hasegawa, Koji Takata, Tomoo Miyahara, Saburo Neya, Michael J. Frisch, and Hiroshi Nakatsuji pp 3187–3200 DOI: 10.1021/jp0403801

Excited-State Intramolecular Proton Transfer: A Survey of TDDFT and RI-CC2 Excited-State Potential Energy Surfaces Adelia J. A. Aquino and Hans Lischka, Christof Hättig pp 3201–3208 DOI: 10.1021/jp050288k Supporting Info

Theoretical Study of the α-Cyclodextrin Dimer Clebio S. Nascimento, Jr., Cleber P. A. Anconi, Hélio F. Dos Santos, and Wagner B. De Almeida pp 3209–3219 DOI: 10.1021/jp044490j

Comparison among Four Different Ways to Condense the Fukui Function W. Tiznado, E. Chamorro, R. Contreras, and P. Fuentealba pp 3220–3224 DOI: 10.1021/jp0450787

Impact of Extended π Conjugation on Methyl Rotor-Induced IVR in Aromatic Molecules Partha Biswas, Sujit S. Panja, S. Manogaran, and Tapas Chakraborty pp 3225–3234 DOI: 10.1021/jp045383s

Direct ab Initio Dynamics Calculation of the Reaction Rates of CH3OCl with OH Hong-qing He, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun pp 3235–3240 DOI: 10.1021/jp045065t

Predicted High-Energy Molecules: Helical All-Nitrogen and Helical Nitrogen-Rich Ring Clusters Lijie Wang and Paul G. Mezey pp 3241–3243 DOI: 10.1021/jp044970a

Ab Initio Calculation of Torsion and Inversion Barriers of the Amino Group in Aminopyrimidines Anna Yu. Golovacheva, Alexey N. Romanov, and Vladimir B. Sulimov pp 3244–3249 DOI: 10.1021/jp044543x

Ab Initio Investigation of Vibrational Spectra of Water−(CO2)n Complexes (n = 1, 2) Y. Danten, T. Tassaing, and M. Besnard pp 3250–3256 DOI: 10.1021/jp0503819

Ground Electronic States of RbO2+, CsO2+ and FrO2: The Ionization Energies of RbO2 and CsO2 Edmond P. F. Lee and Timothy G. Wright pp 3257–3261 DOI: 10.1021/jp0504569

Chiral Recognition in Cyclic α-Hydroxy Carbonyl Compounds: A Theoretical Study Ibon Alkorta, Oscar Picazo, and Jose Elguero pp 3262–3266 DOI: 10.1021/jp050479n

Issue 15

NMR Paramagnetic Relaxation of the Spin 2 Complex MnIIITSPP: A Unique Mechanism Nathaniel Schaefle and Robert Sharp pp 3267–3275 DOI: 10.1021/jp046227o Supporting Info

NMR-Paramagnetic Relaxation Due to the High-Spin d3 Electron Configuration: Cr(III)−TSPP Nathaniel Schaefle and Robert Sharp pp 3276–3284 DOI: 10.1021/jp045115u

Electron-Transfer Oxidation Properties of DNA Bases and DNA Oligomers Shunichi Fukuzumi, Hiroshi Miyao, Kei Ohkubo, and Tomoyoshi Suenobu pp 3285–3294 DOI: 10.1021/jp0459763 Supporting Info

Measuring the Change in the Intermolecular Raman Spectrum during Dipolar Solvation David F. Underwood and David A. Blank pp 3295–3306 DOI: 10.1021/jp044187i Supporting Info

Symmetry Analysis of the Vibronic States in the Upper Conical Potential (23A‘) of Triplet Luis P. Viegas, Alexander Alijah, and António J. C. Varandas pp 3307–3310 DOI: 10.1021/jp0448301

Vibrational Spectroscopy of Ni+(benzene)n Complexes in the Gas Phase T. D. Jaeger and M. A. Duncan pp 3311–3317 DOI: 10.1021/jp044639r

Halogens in Competition: Electronic Structure of Mixed Dihalobenzenes Igor Novak, Branka Kova pp 3318–3324 DOI: 10.1021/jp044354e Supporting Info

Reactions of Germanium Atoms and Small Clusters with CO: Experimental and Theoretical Characterization of GenCO (n = 1−5) and Ge2(CO)2 in Solid Argon Mingfei Zhou, Ling Jiang, and Qiang Xu pp 3325–3330 DOI: 10.1021/jp044528s

Internal Rotational Motion of the Chloromethyl Group of the Jet-Cooled Benzyl Chloride Molecule Ryu Matsumoto, Tadashi Suzuki, and Teijiro Ichimura pp 3331–3336 DOI: 10.1021/jp044131o

FTIR Study of CO2 and H2O/CO2 Nanoparticles and Their Temporal Evolution at 80 K M. Taraschewski, H. K. Cammenga, R. Tuckermann, and S. Bauerecker pp 3337–3343 DOI: 10.1021/jp044075r

Oxidation of Phenol in Aqueous Acid: Characterization and Reactions of Radical Cations vis-à-vis the Phenoxyl Radical Tomi Nath Das pp 3344–3351 DOI: 10.1021/jp050015p

High-Temperature Measurements of the Reactions of OH with Toluene and Acetone Venkatesh Vasudevan, David F. Davidson, and Ronald K. Hanson pp 3352–3359 DOI: 10.1021/jp0501143

Substitution and Solvent Effects on the Photophysical Properties of Several Series of 10-Alkylated Phenothiazine Derivatives Carmelo García, Rolando Oyola, Luis E. Piñero, Rafael Arce, Jenny Silva, and Vicente Sánchez pp 3360–3371 DOI: 10.1021/jp044530j

Activation/Driving Force Relationships for Cyclopropylcarbinyl → Homoallyl-Type Rearrangements of Radical Anions M'hamed Chahma, Xiangzhong Li, J. Paige Phillips, Phillip Schwartz, Larry E. Brammer, Yonghui Wang, and James M. Tanko pp 3372–3382 DOI: 10.1021/jp050193i Supporting Info

Substituent Effects in the Migration Step of the Baeyer−Villiger Rearrangement. A Theoretical Study Lino Reyes, Miguel Castro, Julián Cruz, and Manuel Rubio pp 3383–3390 DOI: 10.1021/jp040512q

Ab Initio Study of the Cyclooctatetraenyl Radical Maria G. Moreno-Armenta and Andrew L. Cooksy pp 3391–3395 DOI: 10.1021/jp046460m Supporting Info

Time-Dependent Reactive Scattering for the System H- + D2 ↔ HD + D- and Comparison with H- + H2 ↔ H2 + H- Cristian Morari and Ralph Jaquet pp 3396–3404 DOI: 10.1021/jp0462963

Conformational Effects on Optical Rotation. 2-Substituted Butanes Kenneth B. Wiberg, Yi-gui Wang, Patrick H. Vaccaro, James R. Cheeseman, and Matthew R. Luderer pp 3405–3410 DOI: 10.1021/jp040724n Supporting Info

Electronic Ground States of Iron Porphyrin and of the First Species in the Catalytic Reaction Cycle of Cytochrome P450s André R. Groenhof, Marcel Swart, Andreas W. Ehlers, and Koop Lammertsma pp 3411–3417 DOI: 10.1021/jp0441442 Supporting Info

Infrared, Raman, and Inelastic Neutron Scattering Spectra of Dodecahedrane: an Ih Molecule in Th Site Symmetry Bruce S. Hudson, Damian G. Allis, Stewart F. Parker, Anibal J. Ramirez-Cuesta, Henryk Herman, and Horst Prinzbach pp 3418–3424 DOI: 10.1021/jp0503213

Simulation of Liquid Water Using Semiempirical Hamiltonians and the Divide and Conquer Approach G. Monard, M. I. Bernal-Uruchurtu, A. van der Vaart, K. M. MerzJr., and M. F. Ruiz-López pp 3425–3432 DOI: 10.1021/jp0459099

The Conversion of Methane to Methanol: A Reaction Catalyzed by I+ or I2+? Gustavo E. Davico pp 3433–3437 DOI: 10.1021/jp050046k Supporting Info

Density Functional Study of the Reaction of Carbon Surface Oxides: The Behavior of Ketones Karina Sendt and Brian S. Haynes pp 3438–3447 DOI: 10.1021/jp045111p

Chiroptical Properties of 2-Chloropropionitrile Kenneth B. Wiberg, Yi-gui Wang, Shaun M. Wilson, Patrick H. Vaccaro, and James R. Cheeseman pp 3448–3453 DOI: 10.1021/jp0407371

Time-Resolved Resonance Raman and Density Functional Theory Study of Hydrogen-Bonding Effects on the Triplet State of p-Methoxyacetophenone Wing Sum Chan, Chensheng Ma, Wai Ming Kwok, and David Lee Phillips pp 3454–3469 DOI: 10.1021/jp044546+ Supporting Info

Assessment of Recently Developed Multicoefficient Strategies for the Treatment of π-Conjugated Molecules J. C. Sancho-García pp 3470–3475 DOI: 10.1021/jp0445371

N-State Adiabatic-to-Diabatic Transformation Angle: Theory and Application T. Vértesi, E. Bene, Á. Vibók, G. J. Halász, and M. Baer pp 3476–3484 DOI: 10.1021/jp044195z

Support Vector Machine and the Heuristic Method to Predict the Solubility of Hydrocarbons in Electrolyte Weiping Ma, Xiaoyun Zhang, Feng Luan, Haixia Zhang, Ruisheng Zhang, Mancang Liu, Zhide Hu, and B. T. Fan pp 3485–3492 DOI: 10.1021/jp0501446

Atomic and Molecular Properties of Elements 112, 114, and 118 Clinton S. Nash pp 3493–3500 DOI: 10.1021/jp050736o

Temperature-Dependent Far-Infrared Spectra of Single Crystals of High Explosives Using Terahertz Time-Domain Spectroscopy Jeffrey Barber, Daniel E. Hooks, and David J. Funk, Richard D. Averitt and Antoinette J. Taylor, Dmitri Babikov pp 3501–3505 DOI: 10.1021/jp044384h

Experimental and Modeling Approach to Decolorization of Azo Dyes by Ultrasound: Degradation of the Hydrazone Tautomer Alimet Sema Özen and Viktorya Aviyente, Gökçe Tezcanli-Güyer and Nilsun H. Ince pp 3506–3516 DOI: 10.1021/jp046374m Supporting Info

Issue 16

Ion Solvation in Water from Molecular Dynamics Simulation with the ABEEM/MM Force Field Zhong-Zhi Yang and Xin Li pp 3517–3520 DOI: 10.1021/jp051106p Supporting Info

IR Spectroscopy and Density Functional Theory of Small V+(N2)n Complexes E. D. Pillai, T. D. Jaeger, and M. A. Duncan pp 3521–3526 DOI: 10.1021/jp050294g

Dynamics of the O(3P) + C2H4 Reaction: Identification of Five Primary Product Channels (Vinoxy, Acetyl, Methyl, Methylene, and Ketene) and Branching Ratios by the Crossed Molecular Beam Technique with Soft Electron Ionization Piergiorgio Casavecchia, Giovanni Capozza, Enrico Segoloni, Francesca Leonori, Nadia Balucani, and Gian Gualberto Volpi pp 3527–3530 DOI: 10.1021/jp050627+

Formation of Highly Stabilized Intramolecular Dimer Radical Cation and π-Complex of [3n]Cyclophanes (n = 3, 5, 6) during Pulse Radiolysis Mamoru Fujitsuka, Shingo Samori, Michihiro Hara, Sachiko Tojo, Satoko Yamashiro, Teruo Shinmyozu, and Tetsuro Majima pp 3531–3534 DOI: 10.1021/jp050397z

Femtosecond Excited State Studies of the Two-Center Three-Electron Bond Driven Twisted Internal Charge Transfer Dynamics in 1,8-Bis(dimethylamino)naphthalene Grzegorz Balkowski, Anna Szemik-Hojniak, Ivo H. M. van Stokkum, Hong Zhang, and Wybren J. Buma pp 3535–3541 DOI: 10.1021/jp050404j

Quantum Mechanical Model for the Dissociative Adsorption of Diatomic Molecules on Metal Surfaces Ernst D. German, Alexander M. Kuznetsov, and Moshe Sheintuch pp 3542–3549 DOI: 10.1021/jp044397v

Mechanisms and Kinetics of Noncatalytic Ether Reaction in Supercritical Water. 1. Proton-Transferred Fragmentation of Diethyl Ether to Acetaldehyde in Competition with Hydrolysis Yasuharu Nagai, Nobuyuki Matubayasi, and Masaru Nakahara pp 3550–3557 DOI: 10.1021/jp050531f

Mechanisms and Kinetics of Noncatalytic Ether Reaction in Supercritical Water. 2. Proton-Transferred Fragmentation of Dimethyl Ether to Formaldehyde in Competition with Hydrolysis Yasuharu Nagai, Nobuyuki Matubayasi, and Masaru Nakahara pp 3558–3564 DOI: 10.1021/jp0505328

Photochemistry of Kynurenine, a Tryptophan Metabolite: Properties of the Triplet State Yuri P. Tsentalovich, Olga A. Snytnikova, Peter S. Sherin, and Malcolm D. E. Forbes pp 3565–3568 DOI: 10.1021/jp045142k

5f3 → 5f 26d1 Absorption Spectrum Analysis of U3+−SrCl2 Mirosław Karbowiak pp 3569–3577 DOI: 10.1021/jp044690v

Matrix Isolation FTIR Spectroscopic and Theoretical Study of Dimethyl Sulfite Ana Borba, Andrea Gómez-Zavaglia, Pedro N. N. L. Simões, and Rui Fausto pp 3578–3586 DOI: 10.1021/jp050020t Supporting Info

Transient Phenomena in Time- and Frequency-Gated Spontaneous Emission Maxim F. Gelin, Dassia Egorova, Andrei V. Pisliakov, and Wolfgang Domcke pp 3587–3597 DOI: 10.1021/jp044463t

Interaction of Ionic Biomolecular Building Blocks with Nonpolar Solvents: Acidity of the Imidazole Cation (Im+) Probed by IR Spectra of Im+−Ln Complexes (L = Ar, N2; n ≤ 3) Horia-Sorin Andrei, Nicola Solcà, and Otto Dopfer pp 3598–3607 DOI: 10.1021/jp0441487

Gas-Phase Ion/Ion Reactions of Multiply Protonated Polypeptides with Metal Containing Anions Kelly A. Newton, Ravi Amunugama, and Scott A. McLuckey pp 3608–3616 DOI: 10.1021/jp044106i

Internal Rotation in Propionic Acid: Near-Infrared-Induced Isomerization in Solid Argon Ermelinda M. S. Maçôas, Leonid Khriachtchev, Mika Pettersson, Rui Fausto, and Markku Räsänen pp 3617–3625 DOI: 10.1021/jp044070u Supporting Info

Selected Ion Flow Tube Study of the Reactions between Gas Phase Cations and CHCl2F, CHClF2, and CH2ClF Chris R. Howle, Chris A. Mayhew, and Richard P. Tuckett pp 3626–3636 DOI: 10.1021/jp040582x

Theoretical Determinations of the Ambient Conformational Distribution and Unimolecular Decomposition of n-Propylperoxy Radical John K. Merle, Carrigan J. Hayes, Sergey J. Zalyubovsky, Brent G. Glover, Terry A. Miller, and Christopher M. Hadad pp 3637–3646 DOI: 10.1021/jp050444n Supporting Info

Stirring-Controlled Bifurcations in the 1,4-Cyclohexanedione−Bromate Reaction Bei Zhao and Jichang Wang pp 3647–3651 DOI: 10.1021/jp050109z

Atmospheric Chemistry of CHF2CHO: Study of the IR and UV−Vis Absorption Cross Sections, Photolysis, and OH-, Cl-, and NO3-Initiated Oxidation Stig R. Sellevåg, Yngve Stenstrøm, Trygve Helgaker, and Claus J. Nielsen pp 3652–3662 DOI: 10.1021/jp050313m Supporting Info

An ab Initio Study on Thermal Rearrangement Reactions of 1-Silylprop-2-en-1-ol H3SiCH(OH)CH=CH2 Yongming Yu, Shengyu Feng, and Dacheng Feng pp 3663–3668 DOI: 10.1021/jp045892u Supporting Info

Characterization of a Closed-Shell Fluorine−Fluorine Bonding Interaction in Aromatic Compounds on the Basis of the Electron Density Chérif F. Matta, Norberto Castillo, and Russell J. Boyd pp 3669–3681 DOI: 10.1021/jp045044z

On the Applicability of Resonance Forms in Pyrimidinic Bases. II. QTAIM Interpretation of the Sequence of Protonation Affinities María J. González Moa and Ricardo A. Mosquera pp 3682–3686 DOI: 10.1021/jp044529k

A Theoretical Study on the Reaction Mechanism for the Bergman Cyclization from the Perspective of the Electron Localization Function and Catastrophe Theory Juan C. Santos, Juan Andres, Arie Aizman, Patricio Fuentealba, and Victor Polo pp 3687–3693 DOI: 10.1021/jp0441947

Conformational Study of the Structure of Free 18-Crown-6 N. A. Al-Jallal, A. A. Al-Kahtani, and A. A. El-Azhary pp 3694–3703 DOI: 10.1021/jp050133c Supporting Info

Interaction of Porphine and Its Metal Complexes with C60 Fullerene: A DFT Study Vladimir A. Basiuk pp 3704–3710 DOI: 10.1021/jp050605n

σ-Aromaticity and σ-Antiaromaticity in Saturated Inorganic Rings Zhen-Hua Li, Damian Moran, Kang-Nian Fan, and Paul von Ragué Schleyer pp 3711–3716 DOI: 10.1021/jp048541o Supporting Info

Local Aromaticities in Large Polyacene Molecules Jun-ichi Aihara and Hideaki Kanno pp 3717–3721 DOI: 10.1021/jp047183m

The Oxygen-Rich Carboxide Series: COn (n = 3, 4, 5, 6, 7, or 8) Ben M. Elliott and Alexander I. Boldyrev pp 3722–3727 DOI: 10.1021/jp0449455

Computational Study of the “Stable” Bis(amino)silylene Reaction with Halomethanes. A Radical or Concerted Mechanism? Hyun Joo and Michael L. McKee pp 3728–3738 DOI: 10.1021/jp044458p Supporting Info

Trifluoromethanesulfenyl Acetate, CF3S−OC(O)CH3, and Trifluoromethanesulfenyl Trifluoroacetate, CF3S−OC(O)CF3: Unexpected Conformational Properties Sonia E. Ulic, Areti Kosma, Christiane Leibold, Carlos O. Della Védova, Helge Willner, and Heinz Oberhammer pp 3739–3744 DOI: 10.1021/jp0443862 Supporting Info

The Effect of Reduction on Rhenium(I) Complexes with Binaphthyridine and Biquinoline Ligands: A Spectroscopic and Computational Study Sarah L. Howell, Sonya M. Scott, Amar H. Flood, and Keith C. Gordon pp 3745–3753 DOI: 10.1021/jp0502252

Theoretical Studies of the Substitution Patterns of Boron−Nitrogen (BN) Fullerenes: From C50 up to C20B15N15 CBN Ball Xiufang Xu, Zhenfeng Shang, Guichang Wang, Ruifang Li, Zunsheng Cai, and Xuezhuang Zhao pp 3754–3761 DOI: 10.1021/jp050252s

Ultrasonic Cleavage of Thioethers Zhilin Wu, Bernd Ondruschka, and Annegret Stark pp 3762–3766 DOI: 10.1021/jp0442192

Issue 17

Hydrogen-Bond Accepting Strength of Protonated Nicotine Virginie Arnaud, Michel Berthelot, and Jean-Yves Le Questel pp 3767–3770 DOI: 10.1021/jp051391c

Local Descriptors around a Transition State: A Link between Chemical Bonding and Reactivity Pratim Kumar Chattaraj and Debesh Ranjan Roy pp 3771–3772 DOI: 10.1021/jp051118a

Dancing Waves in Reaction−Diffusion Systems Yotaro Abe and Ryo Yoshida pp 3773–3776 DOI: 10.1021/jp050075v

Femtosecond Dynamics on Excited-State Proton/ Charge-Transfer Reaction in 4‘-N,N-Diethylamino-3-hydroxyflavone. The Role of Dipolar Vectors in Constructing a Rational Mechanism Pi-Tai Chou, Shih-Chieh Pu, Yi-Ming Cheng, Wei-Shan Yu, Yueh-Chi Yu, Fa-Tsai Hung, and Wei-Ping Hu pp 3777–3787 DOI: 10.1021/jp044205w

Tuning the Photophysical Behavior of Luminescent Cyclam Derivatives by Cation Binding and Excited State Redox Potential Evan G. Moore, Paul V. Bernhardt, Alexandre Fürstenberg, Mark J. Riley, Trevor A. Smith, and Eric Vauthey pp 3788–3796 DOI: 10.1021/jp044221t Supporting Info

Stepwise Photocleavage of C−O Bonds of Bis(substituted-methyl)naphthalenes with Stepwise Excitation by Two-Color Two-Laser and Three-Color Three-Laser Irradiations Xichen Cai, Masanori Sakamoto, Michihiro Hara, Sachiko Tojo, Akihiko Ouchi, Akira Sugimoto, Kiyohiko Kawai, Masayuki Endo, Mamoru Fujitsuka, and Tetsuro Majima pp 3797–3802 DOI: 10.1021/jp050232q Supporting Info

Identification, Structure, and Spectroscopy of Neutral Vanadium Oxide Clusters Yoshiyuki Matsuda and Elliot R. Bernstein pp 3803–3811 DOI: 10.1021/jp040718r

Propargyl Radical: Ab Initio Anharmonic Modes and the Polarized Infrared Absorption Spectra of Matrix-Isolated HCCCH2 Evan B. Jochnowitz, Xu Zhang, Mark R. Nimlos, Mychel E. Varner, John F. Stanton, and G. Barney Ellison pp 3812–3821 DOI: 10.1021/jp040719j

Structural and Conformational Properties of 2-Propenylgermane (Allylgermane) Studied by Microwave and Infrared Spectroscopy and Quantum Chemical Calculations Anne Horn, Harald Møllendal, Jean Demaison, Denis Petitprez, Juan Ramon Aviles Moreno, Abdessamad Benidar, and Jean-Claude Guillemin pp 3822–3829 DOI: 10.1021/jp044294c Supporting Info

Photophysics of Phenylpyrrole Derivatives and Their Acetonitrile Clusters in the Gas Phase and in Argon Matrixes: Simulations of Structure and Reactivity D. Schweke and Y. Haas, Bernhard Dick pp 3830–3842 DOI: 10.1021/jp0500844 Supporting Info

Photoinduced ω-Bond Dissociation in the Higher Excited Singlet (S2) and Lowest Triplet (T1) States of a Benzophenone Derivative in Solution Minoru Yamaji, Susumu Inomata, Satoru Nakajima, Kimio Akiyama, Seiji Tobita, and Bronislaw Marciniak pp 3843–3848 DOI: 10.1021/jp0506641 Supporting Info

Zinc and Cadmium Dihydroxide Molecules: Matrix Infrared Spectra and Theoretical Calculations Xuefeng Wang and Lester Andrews pp 3849–3857 DOI: 10.1021/jp050362z

Characterization of the Electronic Excited-State Energetics and Solution Structure of Lanthanide(III) Complexes with the Polypyridine Ligand 6,6‘-Bis[bis(2-pyridylmethyl)aminomethyl]-2,2‘-bipyridine P. Gawryszewska, J. Sokolnicki, A. Dossing, J. P. Riehl, G. Muller, and J. Legendziewicz pp 3858–3863 DOI: 10.1021/jp0444666

Gas-Phase Infrared and ab Initio Study of the Unstable CF3CNO Molecule and Its Stable Furoxan Ring Dimer Balázs Havasi, Tibor Pasinszki, and Nicholas P. C. Westwood pp 3864–3874 DOI: 10.1021/jp040725f

Delayed Dissociation of Photoexcited Porphyrin Cations in a Storage Ring: Determination of Triplet Quantum Yields Christian B. Nielsen, James S. Forster, Peter R. Ogilby, and Steen Brøndsted Nielsen pp 3875–3879 DOI: 10.1021/jp050464p

Competing Non-covalent Interactions in Alkali Metal Ion−Acetonitrile−Water Clusters Timothy D. Vaden and James M. Lisy pp 3880–3886 DOI: 10.1021/jp050534s

Computational Studies of (HIO3) Isomers and the HO2 + IO Reaction Pathways Evangelos Drougas and Agnie M. Kosmas pp 3887–3892 DOI: 10.1021/jp044197j

Temperature Dependence and Kinetic Isotope Effects for the OH + HBr Reaction and H/D Isotopic Variants at Low Temperatures (53−135 K) Measured Using a Pulsed Supersonic Laval Nozzle Flow Reactor Christopher Mullen and Mark A. Smith pp 3893–3902 DOI: 10.1021/jp045540n

Kinetics Studies of Aqueous Phase Reactions of Cl Atoms and Cl2- Radicals with Organic Sulfur Compounds of Atmospheric Interest Lei Zhu, J. Michael Nicovich, and Paul H. Wine pp 3903–3911 DOI: 10.1021/jp044306u

Kinetic Studies of the Reactions of O2(b1Σg+) with Several Atmospheric Molecules Edward J. Dunlea, Ranajit K. Talukdar, and A. R. Ravishankara pp 3912–3920 DOI: 10.1021/jp044129x

The Kinetics of the Reactions of C2 (a3Πu) with Alcohols Cunshun Huang, Zhiqiang Zhu, Hailing Wang, Linsen Pei, and Yang Chen pp 3921–3925 DOI: 10.1021/jp0457390

Atmospheric Chemistry of CF3OCF2CF2H and CF3OC(CF3)2H: Reaction with Cl Atoms and OH Radicals, Degradation Mechanism, Global Warming Potentials, and Empirical Relationship between k(OH) and k(Cl) for Organic Compounds M. P. Sulbaek Andersen and O. J. Nielsen, T. J. Wallington and M. D. Hurley, W. B. DeMore pp 3926–3934 DOI: 10.1021/jp044635m

Kinetics of the Reactions of Cl*(2P1/2) and Cl(2P3/2) Atoms with CH3OH, C2H5OH, n-C3H7OH, and i-C3H7OH at 295 K Fumikazu Taketani, Kenshi Takahashi, and Yutaka Matsumi, Timothy J. Wallington pp 3935–3940 DOI: 10.1021/jp050055t

Uptake of Organic Gas Phase Species by 1-Methylnaphthalene H. Z. Zhang and P. Davidovits, L. R. Williams, C. E. Kolb, and D. R. Worsnop pp 3941–3949 DOI: 10.1021/jp050323n

Complex Behavior in Coupled Bromate Oscillators Yu Chen and Jichang Wang pp 3950–3956 DOI: 10.1021/jp050756q

What Is an Atom in a Molecule? Robert G. Parr, Paul W. Ayers, and Roman F. Nalewajski pp 3957–3959 DOI: 10.1021/jp0404596

Enthalpies of Formation and Substituent Effects of ortho-, meta-, and para-Aminotoluenes from Thermochemical Measurements and from Ab Initio Calculations Vladimir N. Emel'yanenko and Sergey P. Verevkin pp 3960–3966 DOI: 10.1021/jp045450i Supporting Info

Diffusion Properties of Dye Molecules in Nanoporous TiO2 Networks M. Dürr, A. Schmid, M. Obermaier, A. Yasuda, and G. Nelles pp 3967–3970 DOI: 10.1021/jp044203b

Adiabatic Electron Affinities of the Polyhydrated Adenine−Thymine Base Pair: A Density Functional Study Anil Kumar, P. C. Mishra, and Sándor Suhai pp 3971–3979 DOI: 10.1021/jp0456178 Supporting Info

Theoretical Investigation of the Formation Mechanism of Metallofullerene Y@C82 Li-Hua Gan, Chun-Ru Wang pp 3980–3982 DOI: 10.1021/jp0451694

Theoretical Studies of Proton-Transfer Reactions of 2-Hydroxypyridine−(H2O)n (n = 0−2) in the Ground and Excited States Quan-Song Li, Wei-Hai Fang, and Jian-Guo Yu pp 3983–3990 DOI: 10.1021/jp044498t Supporting Info

Redistributed Charge and Dipole Schemes for Combined Quantum Mechanical and Molecular Mechanical Calculations Hai Lin and Donald G. Truhlar pp 3991–4004 DOI: 10.1021/jp0446332

On the Contribution of Vibrational Anharmonicity to the Binding Energies of Water Clusters Kadir Diri, Evgeniy M. Myshakin, and Kenneth D. Jordan pp 4005–4009 DOI: 10.1021/jp050004w

Redox Reactions without Direct Contact of the Reactants. Electron and Ion Coupled Transport through Polyaniline Membrane Nikolai M. Kocherginsky, Wen Lei, and Zheng Wang pp 4010–4016 DOI: 10.1021/jp044548u

Issue 18

Chemistry of Star-Forming Regions Eric Herbst pp 4017–4029 DOI: 10.1021/jp050461c

Exciton Mobility and Trapping in a MALDI Matrix Patrick D. Setz and Richard Knochenmuss pp 4030–4037 DOI: 10.1021/jp050622c

Dissociation Channels of the 1-Buten-2-yl Radical and Its Photolytic Precursor 2-Bromo-1-butene Johanna L. Miller, Maria J. Krisch, and Laurie J. Butler, Jinian Shu pp 4038–4048 DOI: 10.1021/jp0460137

Explanation of Spin−Lattice Relaxation Rates of Spin Labels Obtained with Multifrequency Saturation Recovery EPR Colin Mailer, Robert D. Nielsen, and Bruce H. Robinson pp 4049–4061 DOI: 10.1021/jp044671l

CH-stretching Overtone Spectra of a Fast Rotating Methyl Group: 2-CH3 and 2-CHD2 Pyridines D. Cavagnat and L. Lespade pp 4062–4072 DOI: 10.1021/jp044399f

Methyl Cation Affinities of Rare Gases and Nitrogen and the Heat of Formation of Diazomethane David A. Dixon, Wibe A. de Jong, Kirk A. Peterson, Terrance B. McMahon pp 4073–4080 DOI: 10.1021/jp044561e

CH Stretching Vibrational Overtone Spectra of tert-Butylbenzene, tert-Butyl Chloride, and tert-Butyl Iodide Michael W. P. Petryk and Bryan R. Henry pp 4081–4091 DOI: 10.1021/jp040710h

The Vibration−Rotation Emission Spectrum of Gaseous HZnCl Shanshan Yu, Alireza Shayesteh, Dejian Fu, and Peter F. Bernath pp 4092–4094 DOI: 10.1021/jp0509010 Supporting Info

Rate Constants for the Reactions of a Series of Alkylperoxy Radicals with NO Jia-Hua Xing and Akira Miyoshi pp 4095–4101 DOI: 10.1021/jp050609s

Study of Lithium Cation in Water Clusters: Based on Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics Xin Li and Zhong-Zhi Yang pp 4102–4111 DOI: 10.1021/jp0458093

Odd−Even Oscillations in First Hyperpolarizability of Dipolar Chromophores: Role of Conformations of Spacers Ayan Datta and Swapan K. Pati, Daly Davis and K. Sreekumar pp 4112–4117 DOI: 10.1021/jp045449j

Properties of Ternary Insulating Systems: The Electronic Structure of MgSO4·H2O V. V. Maslyuk, C. Tegenkamp, and H. Pfnür, T. Bredow pp 4118–4124 DOI: 10.1021/jp044736k

Origin of Activation Barriers in the Dimerization of Neutral Radicals: A “Nonperfect Synchronization” Effect? Cyrille Costentin and Jean-Michel Savéant pp 4125–4132 DOI: 10.1021/jp050017+ Supporting Info

C2h (BnEmSi)2H2 Molecules (E = B, C, Si; n = 3−6; m = 1, 2) Containing Double Planar Tetra-, Penta-, and Hexacoordinate Silicons Si-Dian Li, Jin-Chang Guo, Chang-Qing Miao, and Guang-Ming Ren pp 4133–4136 DOI: 10.1021/jp050378p

Theoretical Studies on the Intramolecular Hydrogen Bond and Tautomerism of 8-Mercaptoquinoline in the Gaseous Phase and in Solution Using Modern DFT Methods Andrew E. Shchavlev, Alexei N. Pankratov and Alexei V. Shalabay pp 4137–4148 DOI: 10.1021/jp050838e

An Ab Initio and Density Functional Theory Study of Keto−Enol Equilibria of Hydroxycyclopropenone in Gas and Aqueous Solution Phase S. W. Paine and A. J. Kresge, A. Salam pp 4149–4153 DOI: 10.1021/jp040513i

Quantum Chemical Study on Excited States and Electronic Coupling Matrix Element in a Catechol−Bridge−Dicyanoethylene System Rong-Xing He, Xiao-Hui Duan, and Xiang-Yuan Li pp 4154–4161 DOI: 10.1021/jp045999h

Theoretical Studies of Nuclear Magnetic Resonance Parameters for the Proton-Exchange Pathways in Porphyrin and Porphycene Hubert Cybulski, Magdalena Pecul, Trygve Helgaker, Michał Jaszuński pp 4162–4171 DOI: 10.1021/jp045440h

Theoretical Study of the Structure and Bonding in Bridgehead Diphosphines V. Galasso pp 4172–4177 DOI: 10.1021/jp0453663

Exploring Two-State Reactivity Pathways in the Cycloaddition Reactions of Triplet Methylene Patricia Pérez, J. Andrés, V. S. Safont, Renato Contreras, and O. Tapia pp 4178–4184 DOI: 10.1021/jp044701k

Infrared Spectroscopy of the Intramolecular Hydrogen Bond in Acethylacetone: A Computational Approach I. Matanović and N. Došlić pp 4185–4194 DOI: 10.1021/jp044695s

Stabilization of Zwitterions in Solution: GABA Analogues Deborah L. Crittenden, Mary Chebib, and Meredith J. T. Jordan pp 4195–4201 DOI: 10.1021/jp050320a Supporting Info

Polymorphism of Crystalline α-Quaterthiophene and α-Sexithiophene: Ab Initio Analysis and Comparison with Inelastic Neutron Scattering Response P. Hermet, J.-L. Bantignies, A. Rahmani, and J.-L. Sauvajol, M. R. Johnson pp 4202–4207 DOI: 10.1021/jp050798e

Issue 19

Multicoefficient Extrapolated Density Functional Theory Studies of π···π Interactions: The Benzene Dimer Yan Zhao and Donald G. Truhlar pp 4209–4212 DOI: 10.1021/jp050932v

Theoretical Investigation of Intramolecular Magnetic Interaction through an Ethylenic Coupler Shubham Vyas, Md. Ehesan Ali, Ekram Hossain, Sameer Patwardhan, and Sambhu N. Datta pp 4213–4215 DOI: 10.1021/jp0510286 Supporting Info

Atomic Tungsten for Ultrafast Hard X-ray Generation Fang Shan, Vernon A. Couch, and Ting Guo pp 4216–4220 DOI: 10.1021/jp0511810

Experimental Design for the Estimation of Photophysical Parameters of the Two-State Excited-State Proton-Exchange Reaction in the Presence of pH Buffer Wenwu Qin, Nikola Basarić, and Noël Boens pp 4221–4230 DOI: 10.1021/jp040645b

A Vacuum Ultraviolet Photoionization Mass Spectrometric Study of Acetone Lixia Wei, Bin Yang, Rui Yang, Chaoqun Huang, Jing Wang, Xiaobin Shan, Liusi Sheng, Yunwu Zhang, and Fei Qi, Chow-Shing Lam and Wai-Kee Li pp 4231–4241 DOI: 10.1021/jp0502813

Effective One-Dimensional Dipole Moment Function for the OH Stretching Overtone Spectra of Simple Acids and Alcohols Kaito Takahashi, Michihiko Sugawara, and Satoshi Yabushita pp 4242–4251 DOI: 10.1021/jp045041m

Microsolvation of LiH+ in Helium Clusters: Many-Body Effects and Additivity Models for the Interaction Forces Enrico Bodo, Francesco Sebastianelli, and Franco A. Gianturco, I. Pino pp 4252–4260 DOI: 10.1021/jp0448144

Infrared Spectra of Phenyl Nitrite and Phenoxyl Radical−Nitric Oxide Complex in Solid Argon Rongjing Yang, Xi Jin, Wenning Wang, Kangnian Fan, and Mingfei Zhou pp 4261–4266 DOI: 10.1021/jp050097h

The Band 12 Issue in the Electron Momentum Spectra of Norbornane: A Comparison with Additional Green's Function Calculations and Ultraviolet Photoemission Measurements S. Knippenberg, M. S. Deleuze, T. J. Cleij, and J.-P. François, L. S. Cederbaum, J. H. D. Eland pp 4267–4273 DOI: 10.1021/jp044130w

Infrared Identification of Matrix Isolated H2O·O2 Paul D. Cooper, Henrik G. Kjaergaard, Vaughan S. Langford, Allan J. McKinley, Terence I. Quickenden, Timothy W. Robinson, and Daniel P. Schofield pp 4274–4279 DOI: 10.1021/jp050040v

Global and Target Analysis of Time-Resolved Fluorescence Spectra of Di-9H-fluoren-9-yldimethylsilane: Dynamics and Energetics for Intramolecular Excimer Formation Bong Hyun Boo and Dongeun Kang pp 4280–4284 DOI: 10.1021/jp0406621

The Addition of Hydrogen Atoms to Diacetylene and the Heats of Formation of i-C4H3 and n-C4H3 Stephen J. Klippenstein and James A. Miller pp 4285–4295 DOI: 10.1021/jp058017x Supporting Info

Recombination Dynamics and Hydrogen Abstraction Reactions of Chlorine Radicals in Solution Leonid Sheps, Andrew C. Crowther, Christopher G. Elles, and F. Fleming Crim pp 4296–4302 DOI: 10.1021/jp051072l

Kinetics of α-Hydroxy-alkylperoxyl Radicals in Oxidation Processes. HO2•-Initiated Oxidation of Ketones/Aldehydes near the Tropopause Ive Hermans, Jean-François Müller, Thanh Lam Nguyen, Pierre A. Jacobs, and Jozef Peeters pp 4303–4311 DOI: 10.1021/jp044080v Supporting Info

Products and Mechanism of Secondary Organic Aerosol Formation from Reactions of Linear Alkenes with NO3 Radicals Huiming Gong, Aiko Matsunaga, and Paul J. Ziemann pp 4312–4324 DOI: 10.1021/jp058024l Supporting Info

Theoretical Study of Ln(III) Complexes with Polyaza-Aromatic Ligands: Geometries of [LnL(H2O)n]3+ Complexes and Successes and Failures of TD-DFT F. Gutierrez, C. Rabbe, R. Poteau, and J. P. Daudey pp 4325–4330 DOI: 10.1021/jp044786p

How Short Can the H···H Intermolecular Contact Be? New Findings that Reveal the Covalent Nature of Extremely Strong Interactions Sławomir J. Grabowski, W. Andrzej Sokalski, and Jerzy Leszczynski pp 4331–4341 DOI: 10.1021/jp0444215 Supporting Info

Theoretical Study of Complexes of Extended Cyclopentadienyl Ligands with Zinc and Cadmium Hong Seok Kang pp 4342–4351 DOI: 10.1021/jp044293k

Nature of Bonding in the Cyclization Reactions of (2-Ethynylphenyl)triazene and 2-Ethynylstyrene C. Cárdenas, E. Chamorro, and R. Notario pp 4352–4358 DOI: 10.1021/jp0500889

Periodic Trends in Bond Dissociation Energies. A Theoretical Study Otilia Mó and Manuel Yáñez, Mirjana Eckert-Maksić and Zvonimir B. Maksić, Ibón Alkorta and José Elguero* pp 4359–4365 DOI: 10.1021/jp050857o

Gold as Hydrogen. An Experimental and Theoretical Study of the Structures and Bonding in Disilicon Gold Clusters Si2Aun- and Si2Aun (n = 2 and 4) and Comparisons to Si2H2 and Si2H4 Xi Li, Boggavarapu Kiran, and Lai-Sheng Wang pp 4366–4374 DOI: 10.1021/jp0512560

Enthalpies of Formation and Strain of Chlorobenzoic Acids from Thermochemical Measurements and from ab Initio Calculations Vladimir N. Emel'yanenko, Agata Strutynska, and Sergey P. Verevkin pp 4375–4380 DOI: 10.1021/jp045852q Supporting Info

Cl-Loss and H-Loss Dissociations in Low-Lying Electronic States of the CH3Cl+ Ion Studied Using Multiconfiguration Second-Order Perturbation Theory Hong-Wei Xi, Ming-Bao Huang, Bo-Zhen Chen, and Wen-Zuo Li pp 4381–4387 DOI: 10.1021/jp050344h

Databases for Transition Element Bonding: Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations Nathan E. Schultz, Yan Zhao, and Donald G. Truhlar pp 4388–4403 DOI: 10.1021/jp0504468 Supporting Info

Intramolecular Dynamics of 1,2,3-Trifluorobenzene Radical Anions As Studied by OD ESR and Quantum-Chemical Methods Maria M. Barlukova, Irina V. Beregovaya, Victor P. Vysotsky, Lyudmila N. Shchegoleva, Victor A. Bagryansky, and Yuri N. Molin pp 4404–4409 DOI: 10.1021/jp050683a

Ab Initio Prediction of the Potential Energy Surface and Vibrational−Rotational Energy Levels of Calcium Dihydride, CaH2 Jacek Koput pp 4410–4414 DOI: 10.1021/jp051240+

Stable Highly Doped C60-mSim Heterofullerenes: A First Principles Study of C40Si20, C36Si24, and C30Si30 Masahiko Matsubara and Carlo Massobrio pp 4415–4418 DOI: 10.1021/jp058094s

Hydrogenation of Benzaldehyde and Cinnamaldehyde in Compressed CO2 Medium with a Pt/C Catalyst: A Study on Molecular Interactions and Pressure Effects Fengyu Zhao, Shin-ichiro Fujita, Shuji Akihara, and Masahiko Arai pp 4419–4424 DOI: 10.1021/jp050049x

Issue 20

What Ion Is Generated When Ionizing Acetonitrile? Giulia de Petris, Simonetta Fornarini, Maria Elisa Crestoni, Anna Troiani, and Paul M. Mayer pp 4425–4427 DOI: 10.1021/jp051484u

Dialane Anion: Three-Center Two-Electron or Two-Center One-Electron Bonded Shan Xi Tian pp 4428–4430 DOI: 10.1021/jp051479q Supporting Info

Singlet Excited-State Dynamics of 5-Fluorocytosine and Cytosine: An Experimental and Computational Study Lluís Blancafort, Boiko Cohen, Patrick M. Hare, Bern Kohler, and Michael A. Robb pp 4431–4436 DOI: 10.1021/jp045614v Supporting Info

Ab Initio QM/MM Simulation of Ag+ in 18.6% Aqueous Ammonia Solution: Structure and Dynamics Investigations Ria Armunanto, Christian F. Schwenk, and Bernd M. Rode pp 4437–4441 DOI: 10.1021/jp0462916

Dynamics of Chloromethanes in Cryptophane-E Inclusion Complexes: A 2H Solid-State NMR and X-ray Diffraction Study Oleg Petrov, Zdeněk Tošner, Ingeborg Csöregh, Jozef Kowalewski, and Dick Sandström pp 4442–4451 DOI: 10.1021/jp044884a Supporting Info

Photoelectron Imaging of Hydrated Carbon Dioxide Cluster Anions Eric Surber, Richard Mabbs, Terefe Habteyes, and Andrei Sanov pp 4452–4458 DOI: 10.1021/jp050061p

Observation and Rovibrational Analysis of the Intermolecular NH3 Libration Band of H3N−HCN R. Wugt Larsen, F. Hegelund, and B. Nelander pp 4459–4463 DOI: 10.1021/jp044740w

Tautomerism of Sterically Hindered Schiff Bases. Deuterium Isotope Effects on 13C Chemical Shifts A. Filarowski, A. Koll, M. Rospenk, and I. Krol-Starzomska, P. E. Hansen pp 4464–4473 DOI: 10.1021/jp0445977 Supporting Info

Chemistry of Styrene (Water)n Clusters, n = 1−5: Spectroscopy and Structure of the Neutral Clusters, Deprotonation of Styrene Dimer Cation, and Implication to the Inhibition of Cationic Polymerization H. Mahmoud, I. N. Germanenko, D. Wright, and M. S. El-Shall pp 4474–4483 DOI: 10.1021/jp050594y

Isomer-Specific Spectroscopy and Conformational Isomerization Energetics of o-, m-, and p-Ethynylstyrenes Talitha M. Selby, Jasper R. Clarkson, Diane Mitchell, James A. J. Fitzpatrick, Hsiupu D. Lee, David W. Pratt, and Timothy S. Zwier pp 4484–4496 DOI: 10.1021/jp050858g Supporting Info

Matrix Isolation Investigation of the Photochemical Reaction of Benzene with CrCl2O2 and OVCl3 Michael D. Hoops and Bruce S. Ault pp 4497–4504 DOI: 10.1021/jp050506+

Experimental and Theoretical Study of the Vibrational Spectra of Free 12-Crown-4 A. A. El-Azhary and A. A. Al-Kahtani pp 4505–4511 DOI: 10.1021/jp050213g

Electronic Spectroscopy of C2 in Solid Rare Gas Matrixes Steven L. Fiedler, Kari J. Vaskonen, Jussi M. Eloranta, and Henrik M. Kunttu pp 4512–4516 DOI: 10.1021/jp0500992

Products and Mechanisms of the Reaction of Oleic Acid with Ozone and Nitrate Radical Hui-Ming Hung, Yasmine Katrib, and Scot T. Martin pp 4517–4530 DOI: 10.1021/jp0500900

Atmospheric Pressure Coated-Wall Flow-Tube Study of Acetone Adsorption on Ice Thorsten Bartels-Rausch, Thomas Huthwelker, Heinz W. Gäggeler, and Markus Ammann pp 4531–4539 DOI: 10.1021/jp045187l

Unimolecular Rate Constants for HX or DX Elimination (X = F, Cl) from Chemically Activated CF3CH2CH2Cl, C2H5CH2Cl, and C2D5CH2Cl: Threshold Energies for HF and HCl Elimination J. D. Ferguson, N. L. Johnson, P. M. Kekenes-Huskey, W. C. Everett, G. L. Heard, D. W. Setser, and B. E. Holmes pp 4540–4551 DOI: 10.1021/jp040735g Supporting Info

Photolysis and OH-Initiated Oxidation of Glycolaldehyde under Atmospheric Conditions I. Magneron, A. Mellouki, and G. Le Bras, G. K. Moortgat and A. Horowitz, K. Wirtz pp 4552–4561 DOI: 10.1021/jp044346y

Dual Control Mechanism in a Belousov−Zhabotinskii (B−Z) Oscillator with Glucose and Oxalic Acid as a Double Substrate R. P. Rastogi, Prem Chand, Manoj K. Pandey, and Mukul Das pp 4562–4567 DOI: 10.1021/jp0580524

New Type of Bonding Formed from an Overlap between π Aromatic and π* C=O Molecular Orbitals Stabilizes the Coexistence in One Molecule of the Ionic and Neutral meso-Ionic Forms of Imidazopyridine Marcin Hoffmann, Agnieszka Plutecka, Urszula Rychlewska, Zdzislaw Kucybala, Jerzy Paczkowski, and Ilona Pyszka pp 4568–4574 DOI: 10.1021/jp0447892 Supporting Info

Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF Sang Soo Han, Adri C. T. van Duin, William A. Goddard III, and Hyuck Mo Lee pp 4575–4582 DOI: 10.1021/jp051450m

Structures, Energetics, and Vibrational Spectra of H2O2···(H2O)n, n = 1−6 Clusters: Ab Initio Quantum Chemical Investigations Anant D. Kulkarni, Rajeev K. Pathak, and Libero J. Bartolotti pp 4583–4590 DOI: 10.1021/jp044545h

Electron Attachment in Ice−HCl Clusters: An ab Initio Study Xifeng Li and Léon Sanche, Arvi Rauk and David Armstrong pp 4591–4600 DOI: 10.1021/jp044459h Supporting Info

Are the Local Electrophilicity Descriptors Reliable Indicators of Global Electrophilicity Trends? Ram Kinkar Roy, V. Usha, Jozef Paulovi, and Kimihiko Hirao pp 4601–4606 DOI: 10.1021/jp046505j

On the Use of Ligand Field Parameters in the Study of Coordinated Water Molecules in Eu3+ Complexes R. Q. Albuquerque, R. O. Freire, and O. L. Malta pp 4607–4610 DOI: 10.1021/jp050710x Supporting Info

Calculations of Vibrational Energy Levels by Using a Hybrid ab Initio and DFT Quartic Force Field: Application to Acetonitrile D. Begue, P. Carbonniere, and C. Pouchan pp 4611–4616 DOI: 10.1021/jp0406114

Structure, Stability, and NMR Properties of Lower Fullerenes C38−C50 and Azafullerene C44N6 Guangyu Sun, Marc C. Nicklaus, and Rui-hua Xie pp 4617–4622 DOI: 10.1021/jp0450181 Supporting Info

Impact of Sulfur vs Oxygen on the Low-Lying Excited States of trans-p-Coumaric Acid and trans-p-Coumaric Thio Acid Evgeniy V. Gromov, Irene Burghardt, Horst Köppel, and Lorenz S. Cederbaum pp 4623–4631 DOI: 10.1021/jp0447791 Supporting Info

Structure and Binding Energy of Anion−π and Cation−π Complexes: A Comparison of MP2, RI-MP2, DFT, and DF-DFT Methods David Quiñonero, Carolina Garau, Antonio Frontera, Pablo Ballester, Antoni Costa, and Pere M. Deyà pp 4632–4637 DOI: 10.1021/jp044616c

Combination of Ultrasound and Discarded Tire Rubber: Removal of Cr(III) from Aqueous Solution Mohammad H. Entezari, Narjes Ghows, and Mahmood Chamsaz pp 4638–4642 DOI: 10.1021/jp050274e

Issue 21

Excited State Two Photon Absorption of a Charge Transfer Radical Dimer in the Near Infrared Nicola Schiccheri and Moreno Meneghetti pp 4643–4645 DOI: 10.1021/jp051516d

Predictive Theory for Hydrogen Atom−Hydrocarbon Radical Association Kinetics Lawrence B. Harding, Yuri Georgievskii and Stephen J. Klippenstein pp 4646–4656 DOI: 10.1021/jp0508608

Significant Effects of Substituents on Substituted Naphthalenes in the Higher Triplet Excited State Masanori Sakamoto, Xichen Cai, Michihiro Hara, Mamoru Fujitsuka, and Tetsuro Majima pp 4657–4661 DOI: 10.1021/jp045608z

Drastic Difference in Lifetimes of the Charge-Separated State of the Formanilide−Anthraquinone Dyad versus the Ferrocene−Formanilide−Anthraquinone Triad and Their Photoelectrochemical Properties of the Composite Films with Fullerene Clusters Ken Okamoto, Taku Hasobe, Nikolai V. Tkachenko, Helge Lemmetyinen, Prashant V. Kamat, and Shunichi Fukuzumi pp 4662–4670 DOI: 10.1021/jp045042e Supporting Info

The Characterization of the High-Frequency Vibronic Contributions to the 77 K Emission Spectra of Ruthenium−Am(m)ine−Bipyridyl Complexes, Their Attenuation with Decreasing Energy Gaps, and the Implications of Strong Electronic Coupling for Inverted-Region Electron Transfer Puhui Xie, Yuan-Jang Chen, Md. Jamal Uddin, and John F. Endicott pp 4671–4689 DOI: 10.1021/jp050263l Supporting Info

Ionization of Aniline and Its N-methyl and N-phenyl Substituted Derivatives by (Free) Electron Transfer to n-butyl Chloride Parent Radical Cations Andrej Maroz, Ralf Hermann, Sergej Naumov, and Ortwin Brede pp 4690–4696 DOI: 10.1021/jp0503056

Femtosecond Transient Absorption Anisotropy Study on [Ru(bpy)3]2+ and [Ru(bpy)(py)4]2+. Ultrafast Interligand Randomization of the MLCT State Staffan Wallin, Jan Davidsson, Judit Modin, and Leif Hammarström pp 4697–4704 DOI: 10.1021/jp0509212

Infrared Spectra of a Species of Astrochemical Interest: Aminoacrylonitrile (3-Amino-2-propenenitrile) Abdessamad Benidar, Jean-Claude Guillemin, Otilia Mó, and Manuel Yáñez pp 4705–4712 DOI: 10.1021/jp050148a

Photoinduced Charge Separation and Charge Recombination in [60]Fullerene−Ethylcarbazole and [60]Fullerene−Triphenylamines in Polar Solvents He-Ping Zeng, Tingting Wang, Atula S. D. Sandanayaka, Yasuyuki Araki, and Osamu Ito pp 4713–4720 DOI: 10.1021/jp050914d

Collision-Energy-Resolved Penning Ionization Electron Spectroscopy of HCOOH, CH3COOH, and HCOOCH3 by Collision with He*(23S) Metastable Atoms Andriy Borodin, Masakazu Yamazaki, Naoki Kishimoto, and Koichi Ohno pp 4721–4727 DOI: 10.1021/jp051244e

Relative Rate and Product Studies of the OH−Acetone Reaction Jonathan D. Raff, Philip S. Stevens, and Ronald A. Hites pp 4728–4735 DOI: 10.1021/jp0501547

Theoretical Study of the Mechanism of NO2 Production from NO + ClO Hasan Sayin and Michael L. McKee pp 4736–4743 DOI: 10.1021/jp050695w Supporting Info

In Situ Study of Water-Induced Segregation of Bromide in Bromide-Doped Sodium Chloride by Scanning Polarization Force Microscopy Sutapa Ghosal, Albert Verdaguer, John C. Hemminger, and Miquel Salmeron pp 4744–4749 DOI: 10.1021/jp046250+

Reaction Kinetics and Critical Phenomena: Rates of Some First Order Gas Evolution Reactions in Binary Solvents with a Consolute Point Yeong Woo Kim and James K. Baird pp 4750–4757 DOI: 10.1021/jp040734o

Kinetics of Salt-Induced J-aggregation of Cyanine Dyes Tatyana D. Slavnova and Alexander K. Chibisov, Helmut Görner pp 4758–4765 DOI: 10.1021/jp058014k

Kinetics and Mechanism of (CF3)2CHOCH3 Reaction with OH Radicals in an Environmental Reaction Chamber L. Chen, S. Kutsuna, K. Tokuhashi, A. Sekiya, R. Tamai, and Y. Hibino pp 4766–4771 DOI: 10.1021/jp050491f

Kinetics of the HCCO + NO2 Reaction Justin P. Meyer and John F. Hershberger pp 4772–4776 DOI: 10.1021/jp0580423

Trapping of the OH Radical by α-Tocopherol: A Theoretical Study M. Navarrete, C. Rangel, J. C. Corchado, and J. Espinosa-García pp 4777–4784 DOI: 10.1021/jp050717e Supporting Info

Validation of the Extended Simultaneous Kinetics and Ringdown Model by Measurements of the Reaction NH2 + NO G. Friedrichs, M. Colberg, M. Fikri, Z. Huang, J. Neumann, and F. Temps pp 4785–4795 DOI: 10.1021/jp0508599

Mechanistic and Kinetic Study of the O + CH2OH Reaction Hua Hou and Baoshan Wang pp 4796–4803 DOI: 10.1021/jp051189+

Vibronic Interactions and Possible Electron Pairing in the Photoinduced Excited Electronic States in Molecular Systems: A Theoretical Study Takashi Kato and Tokio Yamabe pp 4804–4815 DOI: 10.1021/jp040643r

Computational Study on the Reaction CH2CH2 + F → CH2CHF + H Ming-Bo Zhang and Zhong-Zhi Yang pp 4816–4823 DOI: 10.1021/jp050917q

Semispectroscopic and Quantitative Structure−Property Relationship Estimates of the Equilibrium and Vibrationally Averaged Structure and Dipole Moment of 1-Buten-3-yne Gyula Tasi, Milán Szöri, and Attila G. Császár pp 4824–4828 DOI: 10.1021/jp058005b Supporting Info

Ring Cleavage of Aziridines by Difluoroamine: Mechanistic Insights from ab Initio and DFT Study Anbarasan Kalaiselvan, Salai Cheettu Ammal, Ponnambalam Venuvanalingam, and Hiroshi Yamataka pp 4829–4835 DOI: 10.1021/jp044470h Supporting Info

Density Functional Calculation of the Electronic Circular Dichroism Spectra of the Transition Metal Complexes [M(phen)3]2+ (M = Fe, Ru, Os) Boris Le Guennic, Wolfgang Hieringer, Andreas Görling, and Jochen Autschbach pp 4836–4846 DOI: 10.1021/jp0444363 Supporting Info

Multidimensional Description of the Aromaticity in Planar Five-Membered NSNS Ring Systems Joris Van Droogenbroeck, Christian Van Alsenoy, and Frank Blockhuys pp 4847–4851 DOI: 10.1021/jp0443714

Effect of Pressure on the Proton Transfer Rate from a Photoacid to a Solvent. 4. Photoacids in Methanol Liat Genosar, Tatiana Lasitza, Rinat Gepshtein, Pavel Leiderman, Nahum Koifman, and Dan Huppert pp 4852–4861 DOI: 10.1021/jp050926z

Conformation of Solvent N,N-Dimethylpropionamide in the Coordination Sphere of the Zinc(II) Ion Studied by Raman Spectroscopy and DFT Calculations Yasuhiro Umebayashi, Babara Mroz, Mitsunori Asada, Kenta Fujii, Kai Matsumoto, Yutaka Mune, Michael Probst, and Shin-ichi Ishiguro pp 4862–4868 DOI: 10.1021/jp044763a

Correlation between Acoustic Cavitation Noise and Yield Enhancement of Sonochemical Reaction by Particle Addition Toru Tuziuti, Kyuichi Yasui, Manickam Sivakumar, and Yasuo Iida, Norio Miyoshi pp 4869–4872 DOI: 10.1021/jp0503516

Issue 22

Influence of a Weak Hydrogen Bond on Vibrational Coherence Probed by Photon Echoes in DCl Dimer Trapped in Solid Nitrogen M. Broquier, C. Crépin, A. Cuisset, H. Dubost, and J. P. Galaup pp 4873–4880 DOI: 10.1021/jp0509921

Photoinduced Electron Transfer in Double-Bridged Porphyrin−Fullerene Triads Marja Isosomppi, Nikolai V. Tkachenko, Alexander Efimov, and Helge Lemmetyinen pp 4881–4890 DOI: 10.1021/jp051011n Supporting Info

Chemically Induced Dynamic Electron Spin Polarization-Detected Energy Transfer. Substrate Size Effects and Solvent Dependence Vanessa P. McCaffrey and Malcolm D. E. Forbes pp 4891–4898 DOI: 10.1021/jp045120y Supporting Info

Rydberg Fingerprint Spectroscopy: A New Spectroscopic Tool with Local and Global Structural Sensitivity Jaimie L. Gosselin and Peter M. Weber pp 4899–4904 DOI: 10.1021/jp0503866

Comparison of Model Chemistry and Density Functional Theory Thermochemical Predictions with Experiment for Formation of Ionic Clusters of the Ammonium Cation Complexed with Water and Ammonia; Atmospheric Implications Frank C. Pickard IV, Meghan E. Dunn, and George C. Shields pp 4905–4910 DOI: 10.1021/jp0514372 Supporting Info

Channel Specific Rate Constants Relevant to the Thermal Decomposition of Disilane Keiji Matsumoto, Stephen J. Klippenstein, Kenichi Tonokura, and Mitsuo Koshi pp 4911–4920 DOI: 10.1021/jp044121n

The Vinyl + NO Reaction: Determining the Products with Time-Resolved Fourier Transform Spectroscopy Peng Zou, Stephen J. Klippenstein, and David L. Osborn pp 4921–4929 DOI: 10.1021/jp050093c

Plasma Chemistry of NO in Complex Gas Mixtures Excited with a Surfatron Launcher J. L. Hueso, A. R. González-Elipe, J. Cotrino, and A. Caballero pp 4930–4938 DOI: 10.1021/jp0502398

BAC-MP4 Predictions of Thermochemistry for Gas-Phase Tin Compounds in the Sn−H−C−Cl System Mark D. Allendorf, Carl F. Melius pp 4939–4949 DOI: 10.1021/jp040625+ Supporting Info

Electron Transfer in Neptunyl(VI)−Neptunyl(V) Complexes in Solution Peter Macak, Emmanuel Fromager, Timofei Privalov, Bernd Schimmelpfennig, Ingmar Grenthe, and Ulf Wahlgren pp 4950–4956 DOI: 10.1021/jp0444971 Supporting Info

Spin−Orbit Effects in Electron Transfer in Neptunyl(VI)−Neptunyl(V) Complexes in Solution Emmanuel Fromager, Valerie Vallet, Bernd Schimmelpfennig, Peter Macak, Timofei Privalov, and Ulf Wahlgren pp 4957–4960 DOI: 10.1021/jp051056o

Molecular Structure of 2,5-Dihydropyrrole (C4NH7), Obtained by Gas-Phase Electron Diffraction and Theoretical Calculations Kirsten Aarset, Elizabeth M. Page, and David A. Rice pp 4961–4965 DOI: 10.1021/jp0407472 Supporting Info

Influence of Resonance on the Acidity of Sulfides, Sulfoxides, Sulfones, and Their Group 16 Congeners Eric D. Glendening and Anthony L. Shrout pp 4966–4972 DOI: 10.1021/jp058010f

Propagation of Photosensitive Chemical Waves on the Circular Routes Hiroyuki Kitahata, Akiko Yamada, Satoshi Nakata, and Takatoshi Ichino pp 4973–4978 DOI: 10.1021/jp0507905

Issue 23

Broken Inter-C60 Bonds as the Cause of Magnetism in Polymeric C60: A Density Functional Study Using C60 Dimers Jordi Ribas-Ariño, Alessandro Curioni, Wanda Andreoni, and Juan J. Novoa pp 4979–4982 DOI: 10.1021/jp050753d

Variation of the Resonant Transfer Rate When Passing from Nonadiabatic to Adiabatic Electron Transfer V. Gladkikh and A. I. Burshtein, I. Rips pp 4983–4988 DOI: 10.1021/jp044311y

Time-Resolved Kinetic Studies on Quenching of HCF(Ã1A‘‘) by Alkane and Alcohol Molecules Xueliang Yang, Weiqing Zhang, Min Ji, Yang Chen, and Congxiang Chen pp 4989–4994 DOI: 10.1021/jp050402z

Photodissociation Dynamics of Ethyltoluene and p-Fluoroethylbenzene at 193 and 248 nm Cheng-Liang Huang, Yuri A. Dyakov, S. H. Lin, Yuan T. Lee, and Chi-Kung Ni pp 4995–4999 DOI: 10.1021/jp050571j

Kinetics Study of the Photocleavage of (Coumarin-4-yl)methyl Esters Reinhard Schmidt, Daniel Geissler, Volker Hagen, and Jürgen Bendig pp 5000–5004 DOI: 10.1021/jp050581k

Exit Routes from the Transition State: Angular Momentum Constraints on the Formation of Products Anthony J. McCaffery, Mark A. Osborne, and Richard J. Marsh pp 5005–5015 DOI: 10.1021/jp051509p

Ligand-to-Diimine/Metal-to-Diimine Charge-Transfer Excited States of [Re(NCS)(CO)3(α-diimine)] (α-diimine = 2,2‘-bipyridine, di-iPr-N,N-1,4-diazabutadiene). A Spectroscopic and Computational Study Ana Maria Blanco Rodríguez, Anders Gabrielsson, Majid Motevalli, Pavel Matousek, Michael Towrie, Jakub Šebera, Stanislav Záliš, and Antonín Vlek, Jr. pp 5016–5025 DOI: 10.1021/jp044114z Supporting Info

Experimental and Computational Study of the ZnnSn and ZnnSn+ Clusters Andrei Burnin, Edward Sanville, and Joseph J. BelBruno pp 5026–5034 DOI: 10.1021/jp050657c

Low-Field Optically Detected EPR Spectroscopy of Transient Photoinduced Radical Pairs Christopher T. Rodgers, Kevin B. Henbest, Philipp Kukura, Christiane R. Timmel, and P. J. Hore pp 5035–5041 DOI: 10.1021/jp050765z

Interior and Interfacial Aqueous Solvation of Benzene Dicarboxylate Dianions and Their Methylated Analogues: A Combined Molecular Dynamics and Photoelectron Spectroscopy Study Babak Minofar, Luboš Vrbka, Martin Mucha, and Pavel Jungwirth, Xin Yang, Xue-Bin Wang, You-Jun Fu, and Lai-Sheng Wang pp 5042–5049 DOI: 10.1021/jp050836u

Selective Measurement of Heteronuclear 1H−13C Dipolar Couplings in Motionally Heterogeneous Semicrystalline Polymer Systems Jiri Brus and Martina Urbanova pp 5050–5054 DOI: 10.1021/jp0503821

Probing the Watson−Crick, Wobble, and Sugar-Edge Hydrogen Bond Sites of Uracil and Thymine Andreas Müller, Jann A. Frey, and Samuel Leutwyler pp 5055–5063 DOI: 10.1021/jp0446027

CIDEP of Micellized Radical Pairs in Low Magnetic Fields Elena Bagryanskaya, Matvey Fedin, and Malcolm D. E. Forbes pp 5064–5069 DOI: 10.1021/jp050499p

Magnetic Field Induced Dipolar Couplings in the Pretransitional Region of a Nematic Liquid Crystal Denis Merlet, Anne Lesage, and James W. Emsley pp 5070–5078 DOI: 10.1021/jp050665t

Infrared Spectra and Structures of the OSc(N2), OScNN, and OScNN+ Complexes in Solid Argon Mingfei Zhou, Guanjun Wang, Yanying Zhao, Mohua Chen, and Chuanfan Ding pp 5079–5084 DOI: 10.1021/jp050975b

Reactivity and Core-Ionization Energies in Conjugated Dienes. Carbon 1s Photoelectron Spectroscopy of 1,3-Pentadiene T. Darrah Thomas, Leif J. Sæthre, Knut J. Børve, Maria Gundersen, and Edwin Kukk pp 5085–5092 DOI: 10.1021/jp051196y Supporting Info

The Visible Absorption Spectrum of OBrO, Investigated by Fourier Transform Spectroscopy Oliver C. Fleischmann, Julian Meyer-Arnek, and John P. Burrows, Johannes Orphal pp 5093–5103 DOI: 10.1021/jp044911x

Atmospheric Chemistry of C3−C6 Cycloalkanecarbaldehydes Barbara D'Anna, Armin Wisthaler, Øyvind Andreasen, Armin Hansel, Jens Hjorth, Niels R. Jensen, Claus J. Nielsen, Yngve Stenstrøm, and Jyrki Viidanoja pp 5104–5118 DOI: 10.1021/jp044495g Supporting Info

C3H3+ Isomers: Temperature Dependencies of Production in the H3+ Reaction with Allene and Loss by Dissociative Recombination with Electrons Jason L. McLain, Viktoriya Poterya, Christopher D. Molek, Douglas M. Jackson, Lucia M. Babcock, and Nigel G. Adams pp 5119–5123 DOI: 10.1021/jp0444159

A Three-Variable Model for the Explanation of the “Supercatalytic” Effect of Hydrogen Ion in the Chlorite−Tetrathionate Reaction Attila K. Horváth pp 5124–5128 DOI: 10.1021/jp0508857

Thermodynamic Properties of Molecular Borane Amines and the [BH4-][NH4+] Salt for Chemical Hydrogen Storage Systems from ab Initio Electronic Structure Theory David A. Dixon and Maciej Gutowski pp 5129–5135 DOI: 10.1021/jp0445627

The Influence of Solvation and Finite Temperatures on the Wittig Reaction: A Theoretical Study Michael Seth, Hans Martin Senn, and Tom Ziegler pp 5136–5143 DOI: 10.1021/jp045318i

Using MD Snapshots in ab Initio and DFT Calculations: OH Vibrations in the First Hydration Shell around Li+(aq) Ljupo Pejov, Daniel Spångberg, and Kersti Hermansson pp 5144–5152 DOI: 10.1021/jp047395j

Marked Influences on the Adenine−Cytosine Base Pairs by Electron Attachment and Ionization Shan Xi Tian pp 5153–5159 DOI: 10.1021/jp050137h

Net and Multiplet CIDEP of the Observer Spin in Recombination of Radical-Biradical Pair K. L. Ivanov pp 5160–5167 DOI: 10.1021/jp0504524

A Multireference Configuration Interaction Investigation of the Excited-State Energy Surfaces of Fluoroethylene (C2H3F) Mario Barbatti, Adélia J. A. Aquino, and Hans Lischka pp 5168–5175 DOI: 10.1021/jp050834+ Supporting Info

A Numerical Simulation of Nonadiabatic Electron Excitation in the Strong Field Regime: Linear Polyenes Stanley M. Smith, Xiaosong Li, Alexei N. Markevitch, Dmitri A. Romanov, Robert J. Levis, and H. Bernhard Schlegel pp 5176–5185 DOI: 10.1021/jp050968n

Molecular Structures and Properties of the Complete Series of Bromophenols: Density Functional Theory Calculations Jun Han, Hyunji Lee, and Fu-Ming Tao pp 5186–5192 DOI: 10.1021/jp0515378 Supporting Info

Structural Transition from Icosahedra to Decahedra of Large Lennard-Jones Clusters Xueguang Shao, Yuhong Xiang, and Wensheng Cai pp 5193–5197 DOI: 10.1021/jp051541j Supporting Info

Diketoacid HIV-1 Integrase Inhibitors: An Ab Initio Study Meilan Huang, W. Graham Richards, and Guy H. Grant pp 5198–5202 DOI: 10.1021/jp045247n Supporting Info

On the Convergence of Parallel Tempering Monte Carlo Simulations of LJ38 Hanbin Liu and Kenneth D. Jordan pp 5203–5207 DOI: 10.1021/jp050367w

Effect of the TBP and Water on the Complexation of Uranyl Nitrate and the Dissolution of Nitric Acid into Supercritical CO2. A Theoretical Study R. Schurhammer and G. Wipff pp 5208–5216 DOI: 10.1021/jp051029y Supporting Info

Calculation of Electron Detachment Energies for Water Cluster Anions: An Appraisal of Electronic Structure Methods, with Application to (H2O)20- and (H2O)24- John M. Herbert and Martin Head-Gordon pp 5217–5229 DOI: 10.1021/jp051096s

Direct ab Initio Dynamics Study of the OH + HOCO Reaction Hua-Gen Yu and James T. Muckerman, Joseph S. Francisco pp 5230–5236 DOI: 10.1021/jp051458w

Unexpected Effect of Charge Density of the Aromatic Guests on the Stability of Calix[6]arene−Phenol Host−Guest Complexes Sándor Kunsági-Máté, Kornélia Szabó, István Bitter, Géza Nagy, and László Kollár pp 5237–5242 DOI: 10.1021/jp050082j

Entropy changes in the dissociation of proton-bound complexes: A variational RRKM study J. A. D. Grabowy and P. M. Mayer* pp 5243–5244 DOI: 10.1021/jp052339j

Issue 24

Excited-State Double-Proton Transfer in the 7-Azaindole Dimer in the Gas Phase. 3. Reaction Mechanism Studied by Picosecond Time-Resolved REMPI Spectroscopy Kenji Sakota, Chie Okabe, Nobuyuki Nishi, and Hiroshi Sekiya pp 5245–5247 DOI: 10.1021/jp0520805

Ultrafast Photoinduced Electron Transfer within a Self-Assembled Donor−Acceptor System Anouk Dirksen, Cornelis J. Kleverlaan, Joost N. H. Reek, and Luisa De Cola pp 5248–5256 DOI: 10.1021/jp050207k

Relaxation Dynamics of the Hydrated Electron: Femtosecond Time-Resolved Resonance Raman and Luminescence Study Misao Mizuno, Shoichi Yamaguchi, and Tahei Tahara pp 5257–5265 DOI: 10.1021/jp050828d

Accurate Measurement of the Exciton Diffusion Length in a Conjugated Polymer Using a Heterostructure with a Side-Chain Cross-Linked Fullerene Layer Denis E. Markov, Emiel Amsterdam, Paul W. M. Blom, Alexander B. Sieval, and Jan C. Hummelen pp 5266–5274 DOI: 10.1021/jp0509663

Magnitudes and Orientations of 31P Chemical Shielding Tensors in Pt(II)−Phosphine Complexes and Other Four-Fold Coordinated Phosphorus Sites Matthias Bechmann, Stephan Dusold, Franz Geipel, Angelika Sebald, and Dieter Sellmann pp 5275–5280 DOI: 10.1021/jp045353p

The Gas-Phase Dipeptide Analogue Acetyl-phenylalanyl-amide: A Model for the Study of Side Chain/Backbone Interactions in Proteins Wutharath Chin, Michel Mons, Jean-Pierre Dognon, Reinard Mirasol, Gregory Chass, Iliana Dimicoli, François Piuzzi, Patrick Butz, Benjamin Tardivel, Isabelle Compagnon, Gert von Helden, and Gerard Meijer pp 5281–5288 DOI: 10.1021/jp048037j

Characterization of the Conformational Probability of N-Acetyl-Phenylalanyl-NH2 by RHF, DFT, and MP2 Computation and AIM Analyses, Confirmed by Jet-Cooled Infrared Data Gregory A. Chass, Reinard S. Mirasol David H. Setiadi, Ting-Hua Tang, Wutharath Chin, Michel Mons, Iliana Dimicoli, Jean-Pierre Dognon, Bela Viskolcz, Sándor Lovas, Botond Penke,and Imre G. Csizmadia pp 5289–5302 DOI: 10.1021/jp040720i Supporting Info

Vibrational Relaxation of the Bending Mode of HDO in Liquid D2O Pavol Bodis, Olaf F. A. Larsen, and Sander Woutersen pp 5303–5306 DOI: 10.1021/jp050409g

Matrix Isolation and Density Functional Theory Study of Bis(trifluoromethyl)dioxodiazine: A Photodimer of Trifluoronitrosomethane Brendan C. Haynie, Megan J. Morgan, and Christopher A. Baumann pp 5307–5315 DOI: 10.1021/jp050730z Supporting Info

Rotational Spectrum of the Dimethyl Ether−Acetylene Complex: Evidence for an Effective C2v Geometry Josh J. Newby, Michal M. Serafin, Rebecca A. Peebles, and Sean A. Peebles pp 5316–5322 DOI: 10.1021/jp0507593 Supporting Info

CH-Stretching Overtone Spectroscopy of 1,1,1,2-Tetrafluoroethane Brian G. Saar, Adam H. Steeves, and John W. Thoman, Jr., Daryl L. Howard, Daniel P. Schofield, and Henrik G. Kjaergaard pp 5323–5331 DOI: 10.1021/jp058060k

A Systematically Generated, Pressure-Dependent Mechanism for High-Conversion Ethane Pyrolysis. 1. Pathways to the Minor Products David M. Matheu and Jeffrey M. Grenda pp 5332–5342 DOI: 10.1021/jp0451804 Supporting Info

A Systematically Generated, Pressure-Dependent Mechanism for High-Conversion Ethane Pyrolysis. 2. Radical Disproportionations, Missing Reaction Families, and the Consequences of Pressure Dependence David M. Matheu and Jeffrey M. Grenda pp 5343–5351 DOI: 10.1021/jp0451647 Supporting Info

Unimolecular Decomposition of Formic Acid in the Gas Phase - On the Ratio of the Competing Reaction Channels Ko Saito, Takanori Shiose, Osamu Takahashi, Yoshiaki Hidaka, Fuhito Aiba, and Kiyohiko Tabayashi pp 5352–5357 DOI: 10.1021/jp045072h

Photochemical Sources of Organic Acids. 1. Reaction of Ozone with Isoprene, Propene, and 2-Butenes under Dry and Humid Conditions Using SPME Grazyna E. Orzechowska and Suzanne E. Paulson pp 5358–5365 DOI: 10.1021/jp050166s

Photochemical Sources of Organic Acids. 2. Formation of C5−C9 Carboxylic Acids from Alkene Ozonolysis under Dry and Humid Conditions Grazyna E. Orzechowska, Ha T. Nguyen, and Suzanne E. Paulson pp 5366–5375 DOI: 10.1021/jp050167k

Kinetics of the Reactions of Chlorinated Methyl Radicals (CH2Cl, CHCl2, and CCl3) with NO2 in the Temperature Range 220−360 K Arkke J. Eskola, Wolf D. Geppert, Matti P. Rissanen, Raimo S. Timonen, and Lauri Halonen pp 5376–5381 DOI: 10.1021/jp050441a

Dynamic Mechanism of Photochemical Induction of Turing Superlattices in the Chlorine Dioxide−Iodine−Malonic Acid Reaction−Diffusion System Igal Berenstein, Lingfa Yang, Milos Dolnik, Anatol M. Zhabotinsky, and Irving R. Epstein pp 5382–5387 DOI: 10.1021/jp0505882

Determination of the Rate Constants for the NCO(X2Π) + Cl(2P) and Cl(2P) + ClNCO(X1A‘) Reactions at 293 and 345 K Yide Gao and R. Glen Macdonald pp 5388–5397 DOI: 10.1021/jp058038r

pH Oscillations in the BrO3-−SO32-/HSO3- Reaction in a CSTR Tibor G. Szántó and Gyula Rábai pp 5398–5402 DOI: 10.1021/jp050833h

Ion−Molecule Reaction Mechanism of SiCN+/SiNC+ + HX (X = H, CH3, F, OH, NH2) Jian Wang, Yi-hong Ding, and Chia-chung Sun pp 5403–5410 DOI: 10.1021/jp050876y Supporting Info

Theoretical Description of the Electronic Structure of the Alkali Hydride Cation NaH+ Sylvie Magnier pp 5411–5414 DOI: 10.1021/jp040711+

Trajectory Dynamics Study of the Ar + CH4 Dissociation Reaction at High Temperatures: the Importance of Zero-Point-Energy Effects J. M. C. Marques, E. Martínez-Núñez, A. Fernández-Ramos, and S. A. Vázquez pp 5415–5423 DOI: 10.1021/jp044707+

Exploring the Mechanism for the Synthesis of Silsesquioxanes. 4. The Synthesis of T8 Takako Kudo and Kazuya Machida, Mark S. Gordon pp 5424–5429 DOI: 10.1021/jp040731b

Acetic Acid Vapor: 1. Statistical/Quantum Mechanical Models of the Ideal Vapor Sarah M. Lofgren, Paul R. Mahling, and James B. Togeas pp 5430–5437 DOI: 10.1021/jp058003r

Acetic Acid Vapor: 2. A Statistical Mechanical Critique of Vapor Density Experiments James B. Togeas pp 5438–5444 DOI: 10.1021/jp058004j

Intramolecular Charge-Transfer State Formation of 4-(N,N-Dimethylamino)benzonitrile in Acetonitrile Solution: RISM-SCF Study Noriyuki Minezawa and Shigeki Kato pp 5445–5453 DOI: 10.1021/jp0580064

NLO Properties of Metallabenzene-Based Chromophores: A Time-Dependent Density Functional Study Amir Karton, Mark A. Iron, Milko E. van der Boom, and Jan M. L. Martin pp 5454–5462 DOI: 10.1021/jp0443456 Supporting Info

Theoretical UV Circular Dichroism of Aliphatic Cyclic Dipeptides Kristine L. Carlson, Stephen L. Lowe, Mark R. Hoffmann, and Kathryn A. Thomasson pp 5463–5470 DOI: 10.1021/jp046580u Supporting Info

Ab Initio and Electron Propagator Theory Study of Boron Hydrides Shan Xi Tian pp 5471–5480 DOI: 10.1021/jp050067e

Electronic Structure, Excited States, and Photoelectron Spectra of Uranium, Thorium, and Zirconium Bis(Ketimido) Complexes (C5R5)2M[−NCPh2]2 (M = Th, U, Zr; R = H, CH3) Aurora E. Clark, Richard L. Martin, and P. Jeffrey Hay, Jennifer C. Green, Kimberly C. Jantunen and Jaqueline L. Kiplinger pp 5481–5491 DOI: 10.1021/jp050339d

On the Representation of Molecular Quadrupole Moments in Terms of Atomic Moments James F. Harrison pp 5492–5497 DOI: 10.1021/jp058050j

Computational Studies of Cu(II)/Met and Cu(I)/Met Binding Motifs Relevant for the Chemistry of Alzheimer's Disease Rodolfo Gómez-Balderas, Duilio F. Raffa, Gail A. Rickard, Patrick Brunelle, and Arvi Rauk pp 5498–5508 DOI: 10.1021/jp050843i Supporting Info

On the Relationship between the Preferred Site of Hydrogen Bonding and Protonation Bun Chan, Janet E. Del Bene, Jose Elguero, and Leo Radom pp 5509–5517 DOI: 10.1021/jp0516994 Supporting Info

Conformational Transitions of Calixphyrin Derivatives Monitored by Temperature-Dependent NMR Spectroscopy. Ab Initio Interpretation of the Spectra Markéta Bernátková, Hana Dvořáková, Bruno Andrioletti, Vladimír Král, and Petr Bouř pp 5518–5526 DOI: 10.1021/jp050746p

Issue 25

Vibrational Energy Relaxation Rates via the Linearized Semiclassical Approximation: Applications to Neat Diatomic Liquids and Atomic−Diatomic Liquid Mixtures Being J. Ka, Qiang Shi, and Eitan Geva pp 5527–5536 DOI: 10.1021/jp051223k

Vibrational Relaxation of Molecular Ions at Low Temperatures: O2-(v=1) + Ar H. K. Shin pp 5537–5544 DOI: 10.1021/jp051002e

An Empirical Potential Energy Surface for the He−Br2 (B3Πu) van der Waals Complex A. García-Vela pp 5545–5552 DOI: 10.1021/jp051167n

Electronic Absorption Spectra of C3Cl, C4Cl, and Their Ions in Neon Matrices Jennifer van Wijngaarden, Ivan Shnitko, Anton Batalov, Przemyslaw Kolek, Jan Fulara, and John P. Maier pp 5553–5559 DOI: 10.1021/jp051514t

Conformational Flexibility, UV−Induced Decarbonylation, and FTIR Spectra of 1-Phenyl-1,2 Propanedione in Solid Xenon and in the Low Temperature Amorphous Phase Susy Lopes, Andrea Gómez-Zavaglia, Leszek Lapinski, and Rui Fausto pp 5560–5570 DOI: 10.1021/jp044287o Supporting Info

Near-Infrared Fluorescent Probes: Synthesis and Spectroscopic Investigations of A Few Amphiphilic Squaraine Dyes Kalliat T. Arun and Danaboyina Ramaiah pp 5571–5578 DOI: 10.1021/jp051338o Supporting Info

Reactive Uptake of O3 by Multicomponent and Multiphase Mixtures Containing Oleic Acid Daniel A. Knopf, Lori M. Anthony, and Allan K. Bertram pp 5579–5589 DOI: 10.1021/jp0512513

Absolute Calculations of Acidity of C-Substituted Tetrazoles in Solution Kamila Murłowska and Nina Sadlej-Sosnowska pp 5590–5595 DOI: 10.1021/jp040388a

Zero Point Energy of Polyhedral Water Clusters David J. Anick pp 5596–5601 DOI: 10.1021/jp045359e

Substituent Effects Pratim K. Chattaraj, Nelly González-Rivas, Myrna H. Matus, and Marcelo Galván pp 5602–5607 DOI: 10.1021/jp045319a

Limitations of the Molecular Multipole Expansion Treatment of Electrostatic Interactions for C−H···O and O−H···O Hydrogen Bonds and Application of a General Charge Density Approach Weili Qian and Samuel Krimm pp 5608–5618 DOI: 10.1021/jp040683v

Theoretical Study on Structures and Stability of Si2CP Isomers Guang-hui Chen, Yi-hong Ding, Xu-ri Huang, and Chia-chung Sun pp 5619–5624 DOI: 10.1021/jp0450641

Thiolysis and Alcoholysis of Phosphate Tri- and Monoesters with Alkyl and Aryl Leaving Groups. An ab Initio Study in the Gas Phase Guilherme Menegon Arantes and Hernan Chaimovich pp 5625–5635 DOI: 10.1021/jp0449556 Supporting Info

A DFT Study of the Pericyclic/Pseudopericyclic Character of Cycloaddition Reactions of Ethylene and Formaldehyde to Buta-1,3-dien-1-one and Derivatives Enrique M. Cabaleiro-Lago, Jesús Rodríguez-Otero, Iván González-López, Angeles Peña-Gallego, and Jose M. Hermida-Ramón pp 5636–5644 DOI: 10.1021/jp050624x Supporting Info

Theoretical Study on Structures and Aromaticities of P5- Anion, [Ti (η5-P5)]- and Sandwich Complex [Ti(η5-P5)2]2- Zi-Zhong Liu, Wei-Quan Tian, Ji-Kang Feng, Gang Zhang, and Wei-Qi Li pp 5645–5655 DOI: 10.1021/jp044395a Supporting Info

Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions Yan Zhao and Donald G. Truhlar pp 5656–5667 DOI: 10.1021/jp050536c Supporting Info

Coordination Properties of the Oxime Analogue of Glycine to Cu(II) I. Georgieva, N. Trendafilova, L. Rodríguez-Santiago, and M. Sodupe pp 5668–5676 DOI: 10.1021/jp050626h

Photodegradation of Substituted Stilbene Compounds: What Colors Aging Paper Yellow? Bo Durbeej and Leif A. Eriksson pp 5677–5682 DOI: 10.1021/jp050873l Supporting Info

C - H···N and C - H···S Hydrogen Bonds - Influence of Hybridization on Their Strength Małgorzata Domagała and Sławomir J. Grabowski pp 5683–5688 DOI: 10.1021/jp0511496

Preferred Conformers and Photochemical (λ > 200 nm) Reactivity of Serine and 3,3-Dideutero-Serine In the Neutral Form S. Jarmelo, L. Lapinski, M. J. Nowak, P. R. Carey, and R. Fausto pp 5689–5707 DOI: 10.1021/jp0511202 Supporting Info

The Chiral Molecule CHClFI: First Determination of Its Molecular Parameters by Fourier Transform Microwave and Millimeter-Wave Spectroscopies Supplemented by ab Initio Calculations A. Cuisset, J. R. Aviles Moreno, T. R. Huet, D. Petitprez, J. Demaison, and J. Crassous pp 5708–5716 DOI: 10.1021/jp0443658 Supporting Info

Silicon Monohydride Clusters SinH (n = 4−10) and Their Anions: Structures, Thermochemistry, and Electron Affinities JuCai Yang, Xue Bai, ChunPing Li, and WenGuo Xu pp 5717–5723 DOI: 10.1021/jp0441543

Inelastic Neutron Scattering Spectra of Free Base and Zinc Porphines: A Comparison with DFT-Based Vibrational Analysis Nina Verdal, Pawel M. Kozlowski, and Bruce S. Hudson pp 5724–5733 DOI: 10.1021/jp0507795 Supporting Info

Second-Order Møller−Plesset Evaluation of the Bond Length Alternation of Several Series of Linear Oligomers Denis Jacquemin, Antoine Femenias, Henry Chermette, Jean-Marie André and Eric A. Perpète pp 5734–5741 DOI: 10.1021/jp0509111

Global Mapping of Equilibrium and Transition Structures on Potential Energy Surfaces by the Scaled Hypersphere Search Method: Applications to ab Initio Surfaces of Formaldehyde and Propyne Molecules Satoshi Maeda and Koichi Ohno pp 5742–5753 DOI: 10.1021/jp0513162

Electron Trapping by Polar Molecules in Alkane Liquids: Cluster Chemistry in Dilute Solution Ilya A. Shkrob and Myran C. Sauer, Jr. pp 5754–5769 DOI: 10.1021/jp050564v Supporting Info

Symmetry-Broken Reactant Motion upon Phase-Related Symmetrically Modulated Excitations: Application to Highly Selective Molecular Sorting A. Lemarchand and L. Jullien pp 5770–5776 DOI: 10.1021/jp0509156

Issue 26

Fluctuating Energy Level Landau−Teller Theory: Application to the Vibrational Energy Relaxation of Liquid Methanol Tolga S. Gulmen and Edwin L. Sibert III pp 5777–5780 DOI: 10.1021/jp050671p

Relationship between Symmetry of Porphyrinic π-Conjugated Systems and Singlet Oxygen (1Δg) Yields: Low-Symmetry Tetraazaporphyrin Derivatives Kazuyuki Ishii, Hatsumi Itoya, Hideya Miwa, Mamoru Fujitsuka, Osamu Ito, and Nagao Kobayashi pp 5781–5787 DOI: 10.1021/jp050073a Supporting Info

Vibrational Relaxation of Azide in Formamide Reverse Micelles Gerald M. Sando, Kevin Dahl, Qun Zhong, and Jeffrey C. Owrutsky pp 5788–5792 DOI: 10.1021/jp050930a

Dynamics of Intramolecular Electron Transfer Reaction of FAD Studied by Magnetic Field Effects on Transient Absorption Spectra Masaaki Murakami, Kiminori Maeda, and Tatsuo Arai pp 5793–5800 DOI: 10.1021/jp0519722 Supporting Info

Electron Attachment Step in Electron Capture Dissociation (ECD) and Electron Transfer Dissociation (ETD) Iwona Anusiewicz, Joanna Berdys-Kochanska, and Jack Simons pp 5801–5813 DOI: 10.1021/jp050218d

Quasiclassical Trajectory Study of Energy Transfer and Collision-Induced Dissociation in Hyperthermal Ar + CH4 and Ar + CF4 Collisions Diego Troya pp 5814–5824 DOI: 10.1021/jp051808e

Production and Excited State Dynamics of the Photorearranged Isomer of Benzyl Chloride and Its Methyl Derivatives Studied by Stepwise Two-Color Laser Excitation Transient Absorption and Time-Resolved Thermal Lensing Techniques Mika Nagano, Tadashi Suzuki, Teijiro Ichimura, Tetsuo Okutsu, Hiroshi Hiratsuka, and Susumu Kawauchi pp 5825–5831 DOI: 10.1021/jp051183k

Velocity Map Imaging Study of the O2 Ion-Pair Production at 17.499 eV: Simultaneous Parallel and Perpendicular Transitions Yusong Hao, Chang Zhou, and Yuxiang Mo pp 5832–5835 DOI: 10.1021/jp0519262

On the Stability of IrCl63- and Other Triply Charged Anions: Solvent Stabilization versus Ionic Fragmentation and Electron Detachment for the IrCl63-·(H2O)n n = 0−10 Microsolvated Clusters William E. Boxford and Caroline E. H. Dessent pp 5836–5845 DOI: 10.1021/jp0505025

Concentration-Dependent Frequency Shifts and Raman Spectroscopic Noncoincidence Effect of the C=O Stretching Mode in Dipolar Mixtures of Acetone/Dimethyl Sulfoxide. Experimental, Theoretical, and Simulation Results Maria Grazia Giorgini, Maurizio Musso, Hajime Torii pp 5846–5854 DOI: 10.1021/jp051067h

Methionine Radical Cation: Structural Studies as a Function of pH Using X- and Q-Band Time-Resolved Electron Paramagnetic Resonance Spectroscopy Haruhiko Yashiro, Ryan C. White, Alexandra V. Yurkovskaya, and Malcolm D. E. Forbes pp 5855–5864 DOI: 10.1021/jp051551k

Overall Rate Constant Measurements of the Reaction of Chloroalkylperoxy Radicals with Nitric Oxide Amie K. Patchen, Michael J. Pennino, and Matthew J. Elrod pp 5865–5871 DOI: 10.1021/jp050388q

Comparison of the Dehalogenation of Dihalomethanes (CH2XI, where X = Cl, Br, I) Following Ultraviolet Photolysis in Aqueous and NaCl Saltwater Environments Yong Du, Xiangguo Guan, Wai Ming Kwok, Lai Man Chu, and David Lee Phillips pp 5872–5882 DOI: 10.1021/jp0504928 Supporting Info

A Quasiclassical Trajectory Study of the Reaction H + O2 OH + O with the O2 Reagent Vibrationally Excited Ronald J. Duchovic and Marla A. Parker pp 5883–5896 DOI: 10.1021/jp050561i

Photoreduction of Oxoisoaporphine Dyes by Amines: Transient-Absorption and Semiempirical Quantum-Chemical Studies Julio R. De la Fuente, Verónica Neira, Claudio Saitz, Carolina Jullian, and Eduardo Sobarzo-Sanchez pp 5897–5904 DOI: 10.1021/jp050604v Supporting Info

Ab Initio Electronic Structure Study of One-Electron Reduction of Polychlorinated Ethylenes Eric J. Bylaska and Michel Dupuis, Paul G. Tratnyek pp 5905–5916 DOI: 10.1021/jp0407526 Supporting Info

Polyglycine Conformational Analysis: Calculated vs Experimental Gas-Phase Basicities and Proton Affinities Alice Chung-Phillips pp 5917–5932 DOI: 10.1021/jp040758v Supporting Info

Photoexcitation in Cu(I) and Re(I) Complexes Containing Substituted Dipyrido[3,2-a:2‘,3‘-c]phenazine: A Spectroscopic and Density Functional Theoretical Study Penny J. Walsh, Keith C. Gordon, Natasha J. Lundin, and Allan G. Blackman pp 5933–5942 DOI: 10.1021/jp051009w Supporting Info

On the Homolytic Cleavage of the N,O Bond in N-(Methoxy)pyridine-2(1H)-thione and N-(Methoxy)thiazole-2(3H)-thione in Thermally and Photochemically Induced Reactions: A Theoretical Study Mario Arnone, Jens Hartung, and Bernd Engels pp 5943–5950 DOI: 10.1021/jp044163b Supporting Info

Density Functional Study of AuXq (X = O, S, Se, Te, q = +1, 0, −1) Molecules Z. J. Wu pp 5951–5955 DOI: 10.1021/jp0500283

Positron Binding Energies for Alkali Hydrides Robert J. Buenker, Heinz-Peter Liebermann, and Vladlen Melnikov, Masanori Tachikawa, Lukas Pichl, Mineo Kimura pp 5956–5964 DOI: 10.1021/jp050687f

Issue 27

Excited-State Proton Transfer: Indication of Three Steps in the Dissociation and Recombination Process Pavel Leiderman, Liat Genosar, and Dan Huppert pp 5965–5977 DOI: 10.1021/jp050037b Supporting Info

Excited-State Intramolecular Charge Transfer in 9-Aminoacridine Derivative Robson Valentim Pereira, Ana Paula Garcia Ferreira, and Marcelo Henrique Gehlen pp 5978–5983 DOI: 10.1021/jp044704x

Photolysis of CBr4 and Its Transient Solvent Stabilized (CBr3+//Br-)Solv Ion Pair Hua Zhang, A. S. Dvornikov, and P. M. Rentzepis pp 5984–5988 DOI: 10.1021/jp050221x

C−O Bond Cleavage of Benzophenone Substituted by 4-CH2OR (R= C6H5 and CH3) with Stepwise Two-Photon Excitation Xichen Cai, Masanori Sakamoto, Minoru Yamaji, Mamoru Fujitsuka, and Tetsuro Majima pp 5989–5994 DOI: 10.1021/jp051703b

X-ray Absorption Spectroscopy Study of the Hydrogen Bond Network in the Bulk Water of Aqueous Solutions Lars-Åke Näslund, David C. Edwards, Philippe Wernet, Uwe Bergmann, Hirohito Ogasawara, Lars G. M. Pettersson, Satish Myneni, and Anders Nilsson pp 5995–6002 DOI: 10.1021/jp050413s

Infrared Spectra of the OH+ and H2O+ Cations Solvated in Solid Argon Han Zhou, Rongjing Yang, Xi Jin, and Mingfei Zhou pp 6003–6007 DOI: 10.1021/jp0511808

Vacuum Ultraviolet (VUV) Photodecomposition of Urea Isolated in Cryogenic Matrix: First Detection of Isourea Fabrice Duvernay, Thierry Chiavassa, Fabien Borget, and Jean-Pierre Aycard pp 6008–6018 DOI: 10.1021/jp051913o Supporting Info

Electronic and Structural Evolution and Chemical Bonding in Ditungsten Oxide Clusters: W2On- and W2On (n = 1−6) Hua-Jin Zhai, Xin Huang, Li-Feng Cui, Xi Li, Jun Li, and Lai-Sheng Wang pp 6019–6030 DOI: 10.1021/jp051496f

A Two Transition State Model for Radical−Molecule Reactions: A Case Study of the Addition of OH to C2H4 Erin E. Greenwald and Simon W. North, Yuri Georgievskii and Stephen J. Klippenstein pp 6031–6044 DOI: 10.1021/jp058041a Supporting Info

The Reaction of Acetylene with Hydroxyl Radicals Juan P. Senosiain, Stephen J. Klippenstein, and James A. Miller pp 6045–6055 DOI: 10.1021/jp050737g Supporting Info

Isomeric Product Distributions from the Self-Reaction of Propargyl Radicals Weiyong Tang, Robert S. Tranter, and Kenneth Brezinsky pp 6056–6065 DOI: 10.1021/jp050640u Supporting Info

Direct Observation of Adduct Formation of Alkyl and Aromatic Iodides with Cl Atoms Using Cavity Ring-Down Spectroscopy Shinichi Enami, Takashi Yamanaka, Satoshi Hashimoto, and Masahiro Kawasaki, Kenichi Tonokura pp 6066–6070 DOI: 10.1021/jp0520188 Supporting Info

Stiffness and Raman Intensity: a Conceptual and Computational DFT Study Miquel Torrent-Sucarrat, Frank De Proft, and Paul Geerlings pp 6071–6076 DOI: 10.1021/jp044150y

Orbital Interactions and Their Effects on 13C NMR Chemical Shifts for 4,6-Disubstituted-2,2-dimethyl-1,3-dioxanes. A Theoretical Study Cláudio F. Tormena, Luiz C. Dias, and Roberto Rittner pp 6077–6082 DOI: 10.1021/jp052048a

Superoxide Radical Anion Adduct of 5,5-Dimethyl-1-pyrroline N-Oxide (DMPO). 1. The Thermodynamics of Formation and Its Acidity Frederick A. Villamena, John K. Merle, Christopher M. Hadad, and Jay L. Zweier pp 6083–6088 DOI: 10.1021/jp052431f Supporting Info

Superoxide Radical Anion Adduct of 5,5-Dimethyl-1-pyrroline N-Oxide (DMPO). 2. The Thermodynamics of Decay and EPR Spectral Properties Frederick A. Villamena, John K. Merle, Christopher M. Hadad, and Jay L. Zweier pp 6089–6098 DOI: 10.1021/jp0524330 Supporting Info

Theoretical Study on the Group 2 Atoms + N2O Reactions Oksana Tishchenko, Christian Vinckier, Arnout Ceulemans, and Minh Tho Nguyen pp 6099–6103 DOI: 10.1021/jp050466+

Time-Dependent Density Functional Molecular Orbital and Excited State Calculations on Bis(porphyrinyl)butadiynes in the Monocationic, Neutral, Monoanionic, and Dianionic Oxidation States Gregory J. Wilson and Dennis P. Arnold pp 6104–6113 DOI: 10.1021/jp0507041 Supporting Info

The Reaction of Phenyl Radical with Molecular Oxygen: A G2M Study of the Potential Energy Surface Igor V. Tokmakov, Gap-Sue Kim, Vadim V. Kislov, Alexander M. Mebel, and Ming C. Lin pp 6114–6127 DOI: 10.1021/jp051712k Supporting Info

Modular Approach toward Supramolecular Functional Assemblies: Characterization of Donor−Spacer−Acceptor Ternary Complexes Joe Otsuki, Tomoko Narita, Kazuhiro Tsutsumida, Masayuki Takatsuki, and Motomu Kaneko pp 6128–6134 DOI: 10.1021/jp051012f Supporting Info

Comment on “Gas-Phase Photochemistry of the Photoactive Yellow Protein Chromophore trans-p-Coumaric Acid” Mattijs de Groot and Wybren Jan Buma pp 6135–6136 DOI: 10.1021/jp052128e

Issue 28

Theoretical Investigation of the Weakly Dihydrogen Bonded Complexes FArCCH···HBeX (X = H, F, Cl, Br) Mohammad Solimannejad, Steve Scheiner pp 6137–6139 DOI: 10.1021/jp052534y

Study of Photoinduced Electron Transfer between [60]Fullerene and Proton-Sponge by Laser Flash Photolysis: Addition Effects of Organic Acid Rumiko Horie, Yasuyuki Araki, Osamu Ito, Yangsoo Lee, Toshikazu Kitagawa, and Koichi Komatsu pp 6140–6146 DOI: 10.1021/jp051253n

Excited States of Nitro-Polypyridine Metal Complexes and Their Ultrafast Decay. Time-Resolved IR Absorption, Spectroelectrochemistry, and TD-DFT Calculations of fac-[Re(Cl)(CO)3(5-Nitro-1,10-phenanthroline)] Anders Gabrielsson, Pavel Matousek, Michael Towrie, František Hartl, Stanislav Záliš, and Antonín Vlek, Jr. pp 6147–6153 DOI: 10.1021/jp051677h

Infrared and Raman Line Shapes of Dilute HOD in Liquid H2O and D2O from 10 to 90 °C S. A. Corcelli and J. L. Skinner pp 6154–6165 DOI: 10.1021/jp0506540

Structure of Radical Cations of Saturated Heterocyclic Compounds with Two Heteroatoms As Studied by Electron Paramagnetic Resonance, Electron−Nuclear Double Resonance, and Density Functional Theory Calculations Kirill B. Nuzhdin, Sergej V. Nesterov, Daniil A. Tyurin, Vladimir I. Feldman, Liu Wei, and Anders Lund pp 6166–6173 DOI: 10.1021/jp051440l

Hydrogen-Bonded Networks in Ethanol Proton Wires: IR Spectra of (EtOH)qH+−Ln Clusters (L = Ar/N2, q ≤ 4, n ≤ 5) Nicola Solcà and Otto Dopfer pp 6174–6186 DOI: 10.1021/jp0514776

Measurement of NMR Cross-Polarization (CP) Rate Constants in the Slow CP Regime: Relevance to Structure Determinations of Zeolite−Sorbate and Other Complexes by CP Magic-Angle Spinning NMR Colin A. Fyfe, Darren H. Brouwer, and Piotr Tekely pp 6187–6192 DOI: 10.1021/jp051923p

Empty Level Structure and Dissociative Electron Attachment Cross Section in (Bromoalkyl)benzenes Alberto Modelli pp 6193–6199 DOI: 10.1021/jp051991b

How Reactants Polarization Can Be Used to Change and Unravel Chemical Reactivity Jesús Aldegunde, Marcelo P. de Miranda and James M. Haigh, Brian K. Kendrick, V. Sáez-Rábanos, F. Javier Aoiz pp 6200–6217 DOI: 10.1021/jp0512208

Efficient Low-Temperature Oxidation of Carbon-Cluster Anions by SO2 Andrew J. Leavitt, Richard B. Wyrwas, William T. Wallace, Daniel S. Serrano, Melissa G. Arredondo, Logan M. Leslie, Farooq A. Khan, and Robert L. Whetten pp 6218–6222 DOI: 10.1021/jp050087g

A Theoretical Comparison of Lewis Acid vs Bronsted Acid Catalysis for n-Hexane → Propane + Propene Qingbin Li, Ken C. Hunter, and Allan L. L. East pp 6223–6231 DOI: 10.1021/jp050223h Supporting Info

Vapor Pressure and Intramolecular Hydrogen Bonding in Fluorotelomer Alcohols Paul J. Krusic, Alexander A. Marchione, Fredric Davidson, Mary A. Kaiser, Chien-Ping C. Kao, Raymond E. Richardson, Miguel Botelho, Robert L. Waterland, and Robert C. Buck pp 6232–6241 DOI: 10.1021/jp0502961 Supporting Info

Cholesterol Ozonolysis: Kinetics, Mechanism, and Oligomer Products Matthew A. Dreyfus, Michael P. Tolocka, Scott M. Dodds, John Dykins, and Murray V. Johnston pp 6242–6248 DOI: 10.1021/jp050606f

Kinetics of the CH2Cl + CH3 and CHCl2 + CH3 Radical−Radical Reactions Alexander A. Shestov, Konstantin V. Popov, and Vadim D. Knyazev pp 6249–6254 DOI: 10.1021/jp050863k

Low-Pressure DC Air Plasmas. Investigation of Neutral and Ion Chemistry M. Castillo, I. Méndez, A. M. Islyaikin, V. J. Herrero, and I. Tanarro pp 6255–6263 DOI: 10.1021/jp051318m

Formation of Hydroxyl Radical from the Photolysis of Frozen Hydrogen Peroxide Liang Chu and Cort Anastasio pp 6264–6271 DOI: 10.1021/jp051415f Supporting Info

Ab Initio Quantum Chemical Investigation of Intramolecular Magnetic Interaction in Some Diradical Derivatives of Imino Nitroxide and Nitronyl Nitroxide Md. Ehesan Ali, Shubham Vyas, and Sambhu N. Datta pp 6272–6278 DOI: 10.1021/jp050282v

Ab Initio Study of the Substituent Effects on the Relative Stability of the E and Z Conformers of Phenyl Esters. Stereoelectronic Effects on the Reactivity of the Carbonyl Group Helmi Neuvonen, Kari Neuvonen, Andreas Koch, and Erich Kleinpeter pp 6279–6289 DOI: 10.1021/jp044172k Supporting Info

Density Functional Theory Study of the Conformational Space of Phenyl Benzoate, a Common Fragment in Many Mesogenic Molecules Giorgio Cinacchi and Giacomo Prampolini pp 6290–6293 DOI: 10.1021/jp050102h Supporting Info

Potential Energy Surfaces of SimOn Cluster Formation and Isomerization Pavel V. Avramov, Ivana Adamovic, Kai-Ming Ho, C. Z. Wang, W. C. Lu, and Mark S. Gordon pp 6294–6302 DOI: 10.1021/jp058078v

The Role of Charge Transfer in the Hydrogen Bond Cooperative Effect of cis-N-Methylformamide Oligomers Hongwei Tan, Wenwen Qu, Guangju Chen, and Ruozhuang Liu pp 6303–6308 DOI: 10.1021/jp051444q

Electronic Structures and Molecular Properties of Chalcogen Nitrides Se2N2 and SeSN2 Heikki M. Tuononen, Reijo Suontamo, Jussi Valkonen, Risto S. Laitinen, and Tristram Chivers pp 6309–6317 DOI: 10.1021/jp052502a

Bond Dissociation Energies and Radical Stabilization Energies Associated with Model Peptide-Backbone Radicals Geoffrey P. F. Wood, Damian Moran, Rebecca Jacob, and Leo Radom pp 6318–6325 DOI: 10.1021/jp051860a Supporting Info

CH2CHOH2+ + PN: A Proton-Transfer Triple Play1 Simon Petrie pp 6326–6334 DOI: 10.1021/jp0507389

Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in the [2+2] Photocycloaddition of Enones to Substituted Alkenes F. De Proft, S. Fias, C. Van Alsenoy, and Paul Geerlings pp 6335–6343 DOI: 10.1021/jp050773f

A Microwave and Quantum Chemical Study of the Conformational Properties and Intramolecular Hydrogen Bonding of 1-Fluorocyclopropanecarboxylic Acid Harald Møllendal, Andrei Leonov, and Armin de Meijere pp 6344–6350 DOI: 10.1021/jp050924e Supporting Info

Effects of Hydrogen Bonding on the Acidity of Adenine, Guanine, and Their 8-Oxo Derivatives Tom L. McConnell, Craig A. Wheaton, Ken C. Hunter, and Stacey D. Wetmore pp 6351–6362 DOI: 10.1021/jp0509919 Supporting Info

Structures and Properties of 1,8,15,22-Tetrasubstituted Phthalocyaninato-Lead Complexes: The Substitutional Effect Study Based on Density Functional Theory Calculations Yuexing Zhang, Xianxi Zhang, Zhongqiang Liu, Yongzhong Bian, and Jianzhuang Jiang pp 6363–6370 DOI: 10.1021/jp0511449 Supporting Info

A Computational Study of the Thermochemistry of Bromine- and Iodine-Containing Methanes and Methyl Radicals Paul Marshall, G. N. Srinivas, and M. Schwartz pp 6371–6379 DOI: 10.1021/jp0518052

Ab Initio Assessment of the First Hyperpolarizability of Saturated and Unsaturated Polyaminoborane/Polyphosphinoborane Copolymers Denis Jacquemin and Eric A. Perpète pp 6380–6386 DOI: 10.1021/jp052159+ Supporting Info

Issue 29

Processing Multimode Binding Situations in Simulation-Based Prediction of Ligand−Macromolecule Affinities Akash Khandelwal, Viera Lukacova, Daniel M. Kroll, Soumyendu Raha, Dogan Comez, and Stefan Balaz pp 6387–6391 DOI: 10.1021/jp051105x Supporting Info

Quantum State-Resolved Study of the Four-Atom Reaction OH- (X1Σ+) + D2 (X1Σg+, v = 0) → HOD (X1A‘, v‘) + D- (1S) Yue Li, Li Liu, and James M. Farrar pp 6392–6396 DOI: 10.1021/jp052429o

Dimers of Formic Acid, Acetic Acid, Formamide and Pyrrole-2-carboxylic Acid: an Ab Initio Study Robert W. Gora, Sławomir J. Grabowski, and Jerzy Leszczynski pp 6397–6405 DOI: 10.1021/jp044072e

High-LET Radiolysis of Liquid Water with 1H+, 4He2+, 12C6+, and 20Ne9+ Ions: Effects of Multiple Ionization Jintana Meesungnoen and Jean-Paul Jay-Gerin pp 6406–6419 DOI: 10.1021/jp058037z

The Tetrafluoro Analogue of DMABN: Anomalous Fluorescence and Mechanistic Considerations Sukumaran Murali, Vladimir Kharlanov, and Wolfgang Rettig, Alexei I. Tolmachev and A. V. Kropachev pp 6420–6429 DOI: 10.1021/jp050726n

A Study of the Unimolecular Dissociation of the 2-Buten-2-yl Radical via the 193 nm Photodissociation of 2-Chloro-2-butene Laura R. McCunn, Maria J. Krisch, Yi Liu, and Laurie J. Butler, Jinian Shu pp 6430–6439 DOI: 10.1021/jp050970e

Unexpected Photophysical Properties of Symmetric Indolylmaleimide Derivatives Başak Kükrer Kaletaş, Christian Mandl, Gert van der Zwan, Marianna Fanti, Francesco Zerbetto, Luisa De Cola, Burkhard König, and René M. Williams pp 6440–6449 DOI: 10.1021/jp051035u

Excited-State Behavior of N-Phenyl-Substituted trans-3-Aminostilbenes: Where the “m-Amino Effect” Meets the “Amino-Conjugation Effect” Jye-Shane Yang, Kang-Ling Liau, Chi-Wei Tu, and Chung-Yu Hwang pp 6450–6456 DOI: 10.1021/jp0517807 Supporting Info

Quantitative Description of the Deactivation Channels of the First Excited Singlet State of 2- and 4-Thiosalicylic Acids Yasser M. Riyad, Ralf Hermann, and Ortwin Brede pp 6457–6464 DOI: 10.1021/jp051935a

Polymerization of Ethylene Molecules Chemisorbed on CrOH+ as a Model System of Chromium-Containing Catalyst Tetsu Hanmura, Masahiko Ichihashi, Takashi Monoi, Kazuo Matsuura, and Tamotsu Kondow pp 6465–6470 DOI: 10.1021/jp040723v

Large Amplitude Out-of-Plane Vibrations of 1,3-Benzodioxole in the S0 and S1 States: An Analysis of Fluorescence and Excitation Spectra by ab Initio Calculations Emanuela Emanuele and Giorgio Orlandi pp 6471–6482 DOI: 10.1021/jp051055w

Water Pentamer: Characterization of the Torsional-Puckering Manifold by Terahertz VRT Spectroscopy Heather A. Harker, Mark R. Viant, Frank N. Keutsch, Ernest A. Michael, Ryan P. McLaughlin, and Richard J. Saykally pp 6483–6497 DOI: 10.1021/jp051504s Supporting Info

Theoretical Study on the Reaction Mechanism of the Gas-Phase H2/CO2/Ni(3D) System Song Qin, Changwei Hu, Huaqing Yang, and Zhishan Su pp 6498–6502 DOI: 10.1021/jp0506585 Supporting Info

Theoretical Study on Reaction Mechanism of the Ketenylidene Radical with Nitrogen Dioxide Jia-xu Zhang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun pp 6503–6508 DOI: 10.1021/jp050949d

Formation of Nitric Acid in the Gas-Phase HO2 + NO Reaction: Effects of Temperature and Water Vapor N. I. Butkovskaya, A. Kukui, N. Pouvesle, and G. Le Bras pp 6509–6520 DOI: 10.1021/jp051534v

Roles of Hydrophobicity and Volatility of Organic Substrates on Sonolytic Kinetics in Aqueous Solutions Zhilin Wu and Bernd Ondruschka pp 6521–6526 DOI: 10.1021/jp051768e

Rate Constants of the Reaction of NO3 with CH3I Measured with Use of Cavity Ring-Down Spectroscopy Yukio Nakano and Takashi Ishiwata, Masahiro Kawasaki pp 6527–6531 DOI: 10.1021/jp051817n

Topological Analysis of the Electron Density Distribution in Perturbed Systems. I. Effect of Charge on the Bond Properties of Hydrogen Fluoride Enrique Espinosa, Ibon Alkorta, Ignasi Mata, and Elies Molins pp 6532–6539 DOI: 10.1021/jp050776s Supporting Info

A Computational Study of the Reaction of Ground-State Nitrogen Atoms with Chloromethyl Radicals Alvaro Cimas, Víctor M. Rayón, Massimiliano Aschi, Carmen Barrientos, José A. Sordo, and Antonio Largo pp 6540–6548 DOI: 10.1021/jp0508148 Supporting Info

Ab Initio Investigation of the Electronic Structure and Bonding of the HC(N2)x+ and HC(CO)x+ Cations, x = 1, 2 Aristotle Papakondylis and Aristides Mavridis pp 6549–6554 DOI: 10.1021/jp0580975

Interaction Energies and NMR Indirect Nuclear Spin−Spin Coupling Constants in Linear HCN and HNC Complexes Patricio F. Provasi, Gustavo A. Aucar, Marina Sanchez, Ibon Alkorta, José Elguero, and Stephan P. A. Sauer pp 6555–6564 DOI: 10.1021/jp051600t Supporting Info

Ab Initio Vibrational Calculations for H2SO4 and H2SO4·H2O: Spectroscopy and the Nature of the Anharmonic Couplings Y. Miller, G. M. Chaban, and R. B. Gerber pp 6565–6574 DOI: 10.1021/jp058110l

New Relativistic ANO Basis Sets for Transition Metal Atoms Björn O. Roos, Roland Lindh, Per-Åke Malmqvist, Valera Veryazov, and Per-Olof Widmark pp 6575–6579 DOI: 10.1021/jp0581126

Theoretical Study of Isoelectronic Molecules: B6H10, 2-CB5H9, 2,3-C2B4H8, 2,3,4-C3B3H7, and 2,3,4,5-C4B2H6 Shan Xi Tian pp 6580–6586 DOI: 10.1021/jp051663b Supporting Info

Determination of Three-Center Bond Indices from Population Analyses: A Fuzzy Atom Treatment Alicia Torre, Diego R. Alcoba, and Luis Lain, Roberto C. Bochicchio pp 6587–6591 DOI: 10.1021/jp0520446

A New Method to Evaluate the Stability of the Covalent Compound: By the Charges on the Common Atom or Group Chaoyang Zhang, Yuanjie Shu, Xinfeng Wang, and Xiaodong Zhao, Bisheng Tan and Rufang Peng pp 6592–6596 DOI: 10.1021/jp0520650

Structure, Spectroscopy, and Spectral Tuning of the Gas-Phase Retinal Chromophore: The β-Ionone “Handle” and Alkyl Group Effect Alessandro Cembran, Remedios González-Luque, Piero Altoè, Manuela Merchán, Fernando Bernardi, Massimo Olivucci, and Marco Garavelli pp 6597–6605 DOI: 10.1021/jp052068c Supporting Info

Multicenter Bond Indices As a New Means for the Quantitative Characterization of Homoaromaticity Robert Ponec, Patrick Bultinck, Ana Gallegos Saliner pp 6606–6609 DOI: 10.1021/jp052179b Supporting Info

Hydrothermal Carbon−Carbon Bond Formation and Disproportionations of C1 Aldehydes: Formaldehyde and Formic Acid Saiko Morooka, Chihiro Wakai, Nobuyuki Matubayasi, and Masaru Nakahara pp 6610–6619 DOI: 10.1021/jp052153k

Geometrical and Electronic Structure of Pt7 Cluster: A Density Functional Study W. Q. Tian, M. Ge, B. R. Sahu, and D. Wang: p 6620 DOI: 10.1021/jp058156e

Issue 30

Noble Gas−Transition Metal Complexes: Coordination of ScO+ by Multiple Ar, Kr, and Xe Atoms in Noble Gas Matrixes Yanying Zhao, Guanjun Wang, Mohua Chen, and Mingfei Zhou pp 6621–6623 DOI: 10.1021/jp053148j

Infinite-Basis Calculations of Binding Energies for the Hydrogen Bonded and Stacked Tetramers of Formic Acid and Formamide and Their Use for Validation of Hybrid DFT and ab Initio Methods Yan Zhao and Donald G. Truhlar pp 6624–6627 DOI: 10.1021/jp052571p Supporting Info

Electronic Structure and Electron Transport Characteristics of a Cobalt Complex Liuming Yan and Jorge M. Seminario pp 6628–6633 DOI: 10.1021/jp052798k

Prediction and Rationalization of Protein pKa Values Using QM and QM/MM Methods Jan H. Jensen, Hui Li, Andrew D. Robertson, and Pablo A. Molina pp 6634–6643 DOI: 10.1021/jp051922x

Orientation and Dynamics of Benzyl Alcohol and Benzyl Alkyl Ethers Dissolved in Nematic Lyotropic Liquid Crystals. 2H NMR and Molecular Dynamics Simulations H. Ahumada, R. Montecinos, D. P. Tieleman, and B. E. Weiss-López pp 6644–6651 DOI: 10.1021/jp0441590

Single Molecule Blinking and Photobleaching Separated by Wide-Field Fluorescence Microscopy Thomas Gensch, Martin Böhmer, and Pedro F. Aramendía pp 6652–6658 DOI: 10.1021/jp0510847 Supporting Info

Rates and Mechanisms for the Reactions of Chlorine Atoms with Iodoethane and 2-Iodopropane John J. Orlando, Charles A. Piety and J. Michael Nicovich, Michael L. McKee, Paul H. Wine pp 6659–6675 DOI: 10.1021/jp051715x

13C NMR Relaxation Rates in the Ionic Liquid 1-Methyl-3-nonylimidazolium Hexafluorophosphate Jürgen H. Antony, Andreas Dölle, Dirk Mertens, Peter Wasserscheid, W. Robert Carper, and Phillip G. Wahlbeck pp 6676–6682 DOI: 10.1021/jp0518005

Quantum Wave Packet Study of the H+ + D2 Reaction on Diabatic Potential Energy Surfaces Rui-Feng Lu, Tian-Shu Chu, and Ke-Li Han pp 6683–6688 DOI: 10.1021/jp0520401

Two-Photon Absorption and First Nonlinear Optical Properties of Ionic Octupolar Molecules: Structure−Function Relationships and Solvent Effects Paresh Chandra Ray and Jerzy Leszczynski pp 6689–6696 DOI: 10.1021/jp050117f

ZEKE Spectroscopy and Theoretical Calculations of Copper−Methylamine Complexes Jun Miyawaki and Ko-ichi Sugawara, Shenggang Li and Dong-Sheng Yang pp 6697–6701 DOI: 10.1021/jp058002z

Aggregation of Methylene Blue in Frozen Aqueous Solutions Studied by Absorption Spectroscopy Dominik Heger, Jaromír Jirkovský, and Petr Klán pp 6702–6709 DOI: 10.1021/jp050439j Supporting Info

Experimental Matrix Isolation Study and Quantum-Mechanics-Based Normal-Coordinate Analysis of the Anharmonic Infrared Spectrum of Picolinic Acid N-Oxide Krystyna Szczepaniak, Willis B. Person, and Dušan Hadži pp 6710–6724 DOI: 10.1021/jp058089o

Time-Resolved Measurements of Intramolecular Energy Transfer in Single Donor/Acceptor Dyads G. Hinze, M. Haase, F. Nolde, K. Müllen, and Th. Basché pp 6725–6729 DOI: 10.1021/jp0521003

Bond Strength of Chlorine Peroxide J. Plenge, S. Kühl, B. Vogel, R. Müller, F. Stroh, and M. von Hobe, R. Flesch and E. Rühl pp 6730–6734 DOI: 10.1021/jp044142h

Why Are the Ca2+ and K+ Binding Energies of Formaldehyde and Ammonia Reversed with Respect to Their Proton Affinities? Inés Corral, Otilia Mó, Manuel Yáñez, and Leo Radom pp 6735–6742 DOI: 10.1021/jp051052j

Solvent Control on the Selective, Nonselective, and Absent Response of a Partially Substituted Lower Rim Calix(4)arene Derivative for Soft Metal Cations (Mercury(II) and Silver(I)). Structural and Thermodynamic Studies Angela F. Danil de Namor, Samir Chahine, Eduardo E. Castellano, and Oscar E. Piro pp 6743–6751 DOI: 10.1021/jp0514067

Time Dependent Density Functional Theory Study of Electronic Absorption Properties of Lead(II) Complexes with a Series of Hydroxyflavones C. Lapouge and J. P. Cornard pp 6752–6761 DOI: 10.1021/jp0525235

Nitrogen Activation via Three-Coordinate Molybdenum Complexes: Comparison of Density Functional Theory Performance with Wave Function Based Methods David C. Graham, Gregory J. O. Beran, Martin Head-Gordon, Gemma Christian, Robert Stranger, and Brian F. Yates pp 6762–6772 DOI: 10.1021/jp044217h Supporting Info

Global Search for Minimum Energy (H2O)n Clusters, n = 3−5 Mary Beth Day, Karl N. Kirschner, and George C. Shields pp 6773–6778 DOI: 10.1021/jp0513317 Supporting Info

Estimation, Computation, and Experimental Correction of Molecular Zero-Point Vibrational Energies Gábor I. Csonka, Adrienn Ruzsinszky, and John P. Perdew pp 6779–6789 DOI: 10.1021/jp0519464

Issue 31

How Active Is the Bend Excitation of Methane in the Reaction with O(3P)? Bailin Zhang and Kopin Liu pp 6791–6795 DOI: 10.1021/jp052963w

Infrared Spectrum and Structure of CH2=ThH2 Lester Andrews and Han-Gook Cho pp 6796–6798 DOI: 10.1021/jp052918o

Existence of Intramolecular Triplet Excimer of Bis(9-fluorenyl)methane: Phosphorescence and Delayed Fluorescence Spectroscopic and ab Initio Studies Heun Kag Kang, Dong Eun Kang, Bong Hyun Boo, Suk Jae Yoo, Jae Kwang Lee, and Edward C. Lim pp 6799–6804 DOI: 10.1021/jp058019h

Ultrafast Photodissociation Dynamics of Acetone at 195 nm: I. Initial-state, Intermediate, and Product Temporal Evolutions by Femtosecond Mass-Selected Multiphoton Ionization Spectroscopy Wei-Kan Chen, Jr-Wei Ho, and Po-Yuan Cheng pp 6805–6817 DOI: 10.1021/jp050969f

Ultrafast Photodissociation Dynamics of Acetone at 195 nm: II. Unraveling Complex Three-Body Dissociation Dynamics by Femtosecond Time-Resolved Photofragment Translational Spectroscopy Wei-Kan Chen and Po-Yuan Cheng pp 6818–6829 DOI: 10.1021/jp0509717

Dual Electron Transfer Pathways from 4,4‘-Dimethoxybenzophenone Ketyl Radical in the Excited State to Parent Molecule in the Ground State Masanori Sakamoto, Xichen Cai, Mamoru Fujitsuka, and Tetsuro Majima pp 6830–6835 DOI: 10.1021/jp052784e Supporting Info

S2 Fluorescence and Ultrafast Relaxation Dynamics of the S2 and S1 States of a Ketocyanine Dye Jahur A. Mondal, Hirendra N. Ghosh, T. Mukherjee, and Dipak K. Palit pp 6836–6846 DOI: 10.1021/jp0508498

One- and Two-Photon-Induced Ring-Cleavage Reactions of Strained Benzocycloalkenes via Hot Molecules Tomoyuki Yatsuhashi, Shoko Touma, and Nobuaki Nakashima pp 6847–6851 DOI: 10.1021/jp0516947

Excited-State Processes in the Carotenoid Zeaxanthin after Excess Energy Excitation Helena Hörvin Billsten, Jingxi Pan, Subrata Sinha, Torbjörn Pascher, Villy Sundström, and Tomáš Polívka pp 6852–6859 DOI: 10.1021/jp052227s Supporting Info

Vibrational Constants and Binding Energies for the Low-Lying Electronic States of Sr+CO2 from Photodissociation Spectroscopy Maria Massaouti and Michalis Velegrakis pp 6860–6864 DOI: 10.1021/jp050772n

A Solid-State 39K and 13C NMR Study of Polymeric Potassium Metallocenes Cory M. Widdifield and Robert W. Schurko pp 6865–6876 DOI: 10.1021/jp058059l Supporting Info

On the Probability of Nucleation at the Surface of Freezing Drops Giles W. Turner and Lawrence S. Bartell pp 6877–6879 DOI: 10.1021/jp058098x

Comparison of Nickel-Group Metal Cyanides and Acetylides and Their Anions Using Anion Photoelectron Spectroscopy and Density Functional Theory Calculations Bappaditya Chatterjee, F. Ahu Akin, Caroline Chick Jarrold, and Krishnan Raghavachari pp 6880–6886 DOI: 10.1021/jp0520704

A Kinetic and Product Study of the Cl + HO2 Reaction Kevin M. Hickson and Leon F. Keyser pp 6887–6900 DOI: 10.1021/jp051176w

Heterogeneous Uptake of Gaseous Nitric Acid on Dolomite (CaMg(CO3)2) and Calcite (CaCO3) Particles: A Knudsen Cell Study Using Multiple, Single, and Fractional Particle Layers Elizabeth R. Johnson, Joanna Sciegienka, Sofia Carlos-Cuellar, and Vicki H. Grassian pp 6901–6911 DOI: 10.1021/jp0516285

Photoassisted Reaction of Chemical Warfare Agent VX Droplets under UV Light Irradiation Guo-Min Zuo, Zhen-Xing Cheng, Guo-Wen Li, Lian-Yuan Wang, and Hong Chen pp 6912–6918 DOI: 10.1021/jp051904f

Mass Accommodation of H2SO4 and CH3SO3H on Water−Sulfuric Acid Solutions from 6% to 97% RH D. R. Hanson pp 6919–6927 DOI: 10.1021/jp0510443

Vacuum-Ultraviolet Electronic Circular Dichroism of l-Alanine in Aqueous Solution Investigated by Time-Dependent Density Functional Theory Takayuki Fukuyama, Koichi Matsuo, and Kunihiko Gekko pp 6928–6933 DOI: 10.1021/jp051763h

Thermodynamic Properties of the C5, C6, and C8 n-Alkanes from ab Initio Electronic Structure Theory Lisa Pollack, Theresa L. Windus, and Wibe A. de Jong, David A. Dixon pp 6934–6938 DOI: 10.1021/jp044564r Supporting Info

Excluded Volume Effect for Large and Small Solutes in Water M. V. Basilevsky, F. V. Grigoriev, I. V. Leontyev, and V. B. Sulimov pp 6939–6946 DOI: 10.1021/jp051246z

Properties of Phenylene-Based Hydrocarbon Bowls and Archimedene Jerome M. Schulman and Raymond L. Disch pp 6947–6952 DOI: 10.1021/jp058088w

A Theoretical, Spectroscopic, and Photophysical Study of 2,7-Carbazolenevinylene-Based Conjugated Derivatives Michel Belletête, Jean-François Morin, Mario Leclerc, and Gilles Durocher pp 6953–6959 DOI: 10.1021/jp051349h

Combined First-Principles Computational and Experimental Multinuclear Solid-State NMR Investigation of Amino Acids Christel Gervais, Ray Dupree, Kevin J. Pike, Christian Bonhomme, Mickaël Profeta, Chris J. Pickard, and Francesco Mauri pp 6960–6969 DOI: 10.1021/jp0513925

Ab Initio Study on the Mechanism of Forming a Germanic Hetero-Polycyclic Compound between Alkylidenegermylene and Ethylene Xiuhui Lu, Yuehua Xu, Haibin Yu, and Weirong Wu pp 6970–6973 DOI: 10.1021/jp0515075

Vibrational Spectroscopy of the G· · ·C Base Pair: Experiment, Harmonic and Anharmonic Calculations, and the Nature of the Anharmonic Couplings Brina Brauer, R. Benny Gerber, Martin Kabelá, Pavel Hobza, Joost M. Bakker, Ali G. Abo Riziq, and Mattanjah S. de Vries pp 6974–6984 DOI: 10.1021/jp051767m

Quantum Theory of Atoms in Molecules Analysis on the Conformational Preferences of Vinyl Alcohol and Related Ethers Antonio Vila and Ricardo A. Mosquera pp 6985–6989 DOI: 10.1021/jp052673f Supporting Info

Comment on “Strength of the N−H···O=C Bonds in Formamide and N-Methylacetamide Dimers” Jann A. Frey and Samuel Leutwyler p 6990 DOI: 10.1021/jp051310c

Reply to Comment on “Strength of the N−H···O=C Bonds in Formamide and N-Methylacetamide Dimers” Rubicelia Vargas, Jorge Garza, Richard A. Friesner, Harry Stern, Benjamin P. Hay, and David A. Dixon pp 6991–6992 DOI: 10.1021/jp0520042

Issue 32

The C2H3 + O2 Reaction Revisited: Is Multireference Treatment of the Wave Function Really Critical? Alexander M. Mebel and Vadim V. Kislov pp 6993–6997 DOI: 10.1021/jp052772t

Innershell Absorption Spectroscopy of Amino Acids at All Relevant Absorption Edges Yan Zubavichus, Andrey Shaporenko, Michael Grunze, and Michael Zharnikov pp 6998–7000 DOI: 10.1021/jp0535846 Supporting Info

Computational Studies of DNA Photolyase Christopher B. Harrison, Lauren L. O'Neil, and Olaf Wiest pp 7001–7012 DOI: 10.1021/jp051075y

Kramers−Kronig Transformation for Optical Rotatory Dispersion Studies Prasad L. Polavarapu pp 7013–7023 DOI: 10.1021/jp0524328 Supporting Info

Compartmental Modeling of Reversible Intermolecular Two-State Excited-State Processes Coupled with Rotational Diffusion or with Added Quencher Noël Boens, Eugene Novikov, and Marcel Ameloot pp 7024–7032 DOI: 10.1021/jp040690j

Probing Excited-State Dynamics and Intramolecular Proton Transfer in 1-Acylaminoanthraquinones via the Intermolecular Solvent Response Sarah J. Schmidtke, David F. Underwood, and David A. Blank pp 7033–7045 DOI: 10.1021/jp051964l Supporting Info

Cluster Size Selectivity in the Product Distribution of Ethene Dehydrogenation on Niobium Clusters J. Mark Parnis, Eric Escobar-Cabrera, Matthew G. K. Thompson, J. Paul Jacula, Rick D. Lafleur, Alfredo Guevara-García, Ana Martínez, and David M. Rayner pp 7046–7056 DOI: 10.1021/jp0506944

Infrared Photodissociation Spectroscopy of Mg+(H2O)Arn Complexes: Isomers in Progressive Microsolvation N. R. Walker, R. S. Walters, M.-K. Tsai, K. D. Jordan, and M. A. Duncan pp 7057–7067 DOI: 10.1021/jp051877t

13C NMR Pattern of Sc3N@C68. Structural Assignment of the First Fullerene with Adjacent Pentagons J. Ulises Reveles, Thomas Heine, and Andreas M. Köster pp 7068–7072 DOI: 10.1021/jp052062n

Solid-State 93Nb and 13C NMR Investigations of Half-Sandwich Niobium(I) and Niobium(V) Cyclopentadienyl Complexes Andy Y. H. Lo, Thomas E. Bitterwolf, Charles L. B. Macdonald, and Robert W. Schurko pp 7073–7087 DOI: 10.1021/jp0521499 Supporting Info

The Electronic and Vibrational Structure of Endohedral Tm3N@C80 (I) Fullerene − Proof of an Encaged Tm3+ Matthias Krause, Xianjie Liu, Joanna Wong, Thomas Pichler, Martin Knupfer, and Lothar Dunsch pp 7088–7093 DOI: 10.1021/jp0525080

Metal Ion Binding by a Bicyclic Diamide: Deep UV Raman Spectroscopic Characterization Victor A. Shashilov, Vladimir V. Ermolenkov, Tatiana G. Levitskaia, and Igor K. Lednev pp 7094–7098 DOI: 10.1021/jp052763k Supporting Info

Mid-infrared Extinction Spectra and Optical Constants of Supercooled Water Droplets Robert Wagner, Stefan Benz, Ottmar Möhler, Harald Saathoff, Martin Schnaiter, and Ulrich Schurath pp 7099–7112 DOI: 10.1021/jp051942z Supporting Info

CH Stretching Vibrational Overtone Spectra of 1,3,5,7-Cyclooctatetraene and 1,1,1-Trichloroethane Michael W. P. Petryk and Bryan R. Henry pp 7113–7120 DOI: 10.1021/jp040748u

Photophysics of Aromatic Molecules with Low-Lying πσ* States: Excitation-Energy Dependence of Fluorescence in Jet-Cooled Aromatic Nitriles Ricardo Campos Ramos, Takashige Fujiwara, Marek Z. Zgierski, and Edward C. Lim pp 7121–7126 DOI: 10.1021/jp050889b

Doppler-Free Two-Photon Excitation Spectroscopy and the Zeeman Effects. Perturbations in the and Bands of the S1 ← S0 Transition of C6D6 Dae Youl Baek, Jinguo Wang, Atsushi Doi, Shunji Kasahara, and Hajime Katô, Masaaki Baba pp 7127–7133 DOI: 10.1021/jp0513115

Spectroscopic and Quantum Chemical Study of Cyclopropylmethylphosphine, a Candidate for Intramolecular Hydrogen Bonding George C. Cole, Harald Møllendal, and Jean-Claude Guillemin pp 7134–7139 DOI: 10.1021/jp052230b Supporting Info

Product Study of the Photolysis of Ketene and Ethyl Ethynyl Ether at 193.3 nm Christopher Fockenberg pp 7140–7150 DOI: 10.1021/jp044092g

Influence of Monolayer Amounts of HNO3 on the Evaporation Rate of H2O over Ice in the Range 179 to 208 K: A Quartz Crystal Microbalance Study Christophe Delval and Michel J. Rossi pp 7151–7165 DOI: 10.1021/jp0505072

Optical Constants of HNO3/H2O and H2SO4/HNO3/H2O at Low Temperatures in the Infrared Region C. E. Lund Myhre, H. Grothe, A. A. Gola, and C. J. Nielsen pp 7166–7171 DOI: 10.1021/jp0508406 Supporting Info

Photodissociation Mechanism of Nitramide: A CAS-SCF and MS-CASPT2 Study Juan F. Arenas, Juan C. Otero, Daniel Peláez, and Juan Soto pp 7172–7180 DOI: 10.1021/jp058100k

Mechanisms of Electron-Ion Recombination of N2H+/N2D+ and HCO+/DCO+ Ions: Temperature Dependence and Isotopic Effect Viktoriya Poterya, Jason L. McLain, Nigel G. Adams, and Lucia M. Babcock pp 7181–7186 DOI: 10.1021/jp051945b

Density Functional Theory and the Correlation Consistent Basis Sets: The Tight d Effect on HSO and HOS Nick X. Wang and Angela K. Wilson pp 7187–7196 DOI: 10.1021/jp045622b

Tuning of Electronic Structures of Poly(p-phenylenevinylene) Analogues of Phenyl, Thienyl, Furyl, and Pyrrolyl by Double-Bond Linkages of Group 14 and 15 Elements Yujuan Wang, Jing Ma, and Yuansheng Jiang pp 7197–7206 DOI: 10.1021/jp044112e Supporting Info

Electronic States of SnS and SnS+: A Configuration Interaction Study Dipankar Giri and Kalyan Kumar Das pp 7207–7215 DOI: 10.1021/jp051290e

Reaction Paths of the Water-Assisted Neutral Hydrolysis of Ethyl Acetate Shinichi Yamabe, Noriko Tsuchida, and Yousuke Hayashida pp 7216–7224 DOI: 10.1021/jp058029i Supporting Info

Theoretical Study on the Photochemical Behavior of 4-(Dimethylamino)benzonitrile Yoshiaki Amatatsu pp 7225–7235 DOI: 10.1021/jp051083e

Impacts of Quantization on the Properties of Liquid Water L. Hernández de la Peña, M. S. Gulam Razul, and P. G. Kusalik pp 7236–7241 DOI: 10.1021/jp051616j

Theoretical Studies of Alkyl Radicals in the NaY and HY Zeolites Khashayar Ghandi, Federico E. Zahariev, and Yan Alexander Wang pp 7242–7250 DOI: 10.1021/jp051838h Supporting Info

Magnetic Anisotropy of [Mo(CN)7]4- Anions and Fragments of Cyano-Bridged Magnetic Networks Liviu F. Chibotaru, Marc F. A. Hendrickx, Sergiu Clima, Joulia Larionova, and Arnout Ceulemans pp 7251–7257 DOI: 10.1021/jp051858j Supporting Info

Understanding Solid-State Reactions of Organic Crystals with Density Functional Theory-Based Concepts Shaoxin Feng and Tonglei Li pp 7258–7263 DOI: 10.1021/jp0519666 Supporting Info

Intramolecular Nitro-Assisted Proton Transfer in Photoirradiated 2-(2‘,4‘-Dinitrobenzyl)pyridine: Polarized Optical Spectroscopic Study and Electronic Structure Calculations Pane Naumov, Kenji Sakurai, Tadahiko Ishikawa, Junichi Takahashi, Shin-ya Koshihara, and Yuji Ohashi pp 7264–7275 DOI: 10.1021/jp0520392 Supporting Info

Role of Donor−Acceptor Strengths and Separation on the Two-Photon Absorption Response of Cytotoxic Dyes: A TD-DFT Study Ekaterina A. Badaeva and Tatiana V. Timofeeva, Artëm Masunov and Sergei Tretiak pp 7276–7284 DOI: 10.1021/jp0521510

Triazolium-Based Energetic Ionic Liquids Michael W. Schmidt, Mark S. Gordon, and Jerry A. Boatz pp 7285–7295 DOI: 10.1021/jp058149q

G3(MP2) Study of the C3H6O+• Isomers Fragmented from 1,4-Dioxane+• Chow-Shing Lam and Wai-Kee Li, See-Wing Chiu pp 7296–7308 DOI: 10.1021/jp0523064 Supporting Info

Nonconventional Hydrogen Bonding between Clusters of Gold and Hydrogen Fluoride E. S. Kryachko, A. Karpfen, and F. Remacle pp 7309–7318 DOI: 10.1021/jp052460q

Global Investigation on the Potential Energy Surface of CH3CN: Application of the Scaled Hypersphere Search Method Xia Yang, Satoshi Maeda, and Koichi Ohno pp 7319–7328 DOI: 10.1021/jp052067k

Charge-Transfer Complexation as a General Phenomenon in the Copigmentation of Anthocyanins Palmira Ferreira da Silva, João C. Lima, Adilson A. Freitas, Karina Shimizu, Antonio L. Maçanita, and Frank H. Quina pp 7329–7338 DOI: 10.1021/jp052106s

Issue 33

Novel Cage Clusters of MoS2 in the Gas Phase D. M. David Jeba Singh, T. Pradeep, Joydeep Bhattacharjee, and U. V. Waghmare pp 7339–7342 DOI: 10.1021/jp052454u Supporting Info

Fluorescence Modulation with Photochromic Switches Françisco M. Raymo and Massimiliano Tomasulo pp 7343–7352 DOI: 10.1021/jp052440o

Temperature Dependence of Local Density Augmentation for Acetophenone N,N,N‘,N‘-Tetramethylbenzidine Exciplex in Supercritical Water Takafumi Aizawa, Mitsuhiro Kanakubo, Yusuke Hiejima, Yutaka Ikushima, and Richard L. Smith, Jr. pp 7353–7358 DOI: 10.1021/jp051389l

Temperature Dependence of Anisotropy Decay and Solvation Dynamics of Coumarin 153 in γ-Cyclodextrin Aggregates Durba Roy, Sudip Kumar Mondal, Kalyanasis Sahu, Subhadip Ghosh, Pratik Sen, and Kankan Bhattacharyya pp 7359–7364 DOI: 10.1021/jp0520143

Time Evolution of Density Fluctuation in the Supercritical Region. 2. Comparison of Hydrogen- and Non-hydrogen-Bonded Fluids Daisuke Kajiya, Keiko Nishikawa, and Ken-ichi Saitow pp 7365–7370 DOI: 10.1021/jp0522056 Supporting Info

Photophysical Properties of Borondipyrromethene Analogues in Solution Wenwu Qin, Mukulesh Baruah, Mark Van der Auweraer, Frans C. De Schryver, and Noël Boens pp 7371–7384 DOI: 10.1021/jp052626n

Probing Weak Molecular Orbital Interactions in Non-Conjugated Diene Molecules by Means of Near-Edge X-ray Absorption Spectroscopy V. C. Felicíssimo, A. Cesar, Y. Luo, F. Gel'mukhanov, and H. Ågren pp 7385–7395 DOI: 10.1021/jp044757e

Peculiarities of Magnetic and Spin Effects in a Biradical/Stable Radical Complex (Three-Spin System). Theory and Comparison with Experiment Ilya M. Magin, Petr A. Purtov, Alexander I. Kruppa, and Tatiana V. Leshina pp 7396–7401 DOI: 10.1021/jp051115y

CH···O and CH···F Links Form the Cage Structure of Dioxane−Trifluoromethane Laura B. Favero, B. Michela Giuliano, Sonia Melandri, Assimo Maris, Paolo Ottaviani, Biagio Velino, and Walther Caminati pp 7402–7404 DOI: 10.1021/jp0527599

Surface-Enhanced Raman Spectroscopy as a Probe of Competitive Binding by Anions to Citrate-Reduced Silver Colloids Steven E. J. Bell and Narayana M. S. Sirimuthu pp 7405–7410 DOI: 10.1021/jp052184f

Photophysical Properties of a Series of Free-Base Corroles Tang Ding, Elvin A. Alemán, David A. Modarelli, and Christopher J. Ziegler pp 7411–7417 DOI: 10.1021/jp052047i Supporting Info

Structures and Energetics of Hydrated Oxygen Anion Clusters Daniel M. Chipman and John Bentley pp 7418–7428 DOI: 10.1021/jp052472b Supporting Info

Spectroscopic and Excited-State Properties of Tri-9-anthrylborane I: Solvent Polarity Effects Noboru Kitamura and Eri Sakuda pp 7429–7434 DOI: 10.1021/jp0507039

Spectroscopic and Excited-State Properties of Tri-9-anthrylborane II: Electroabsorption and Electrofluorescence Spectra Noboru Kitamura, Eri Sakuda, Tomokazu Yoshizawa, Toshifumi Iimori, and Nobuhiro Ohta pp 7435–7441 DOI: 10.1021/jp050702g

Anion Chelation-Induced Porphyrin Protonation and Its Application for Chloride Anion Sensing Ying Zhang, Mei Xian Li, Meng Yuan Lü, Rong Hua Yang, Feng Liu, and Ke An Li pp 7442–7448 DOI: 10.1021/jp050516a

Evaporation of Water through Butanol Films at the Surface of Supercooled Sulfuric Acid Jennifer R. Lawrence, Samuel V. Glass, and Gilbert M. Nathanson pp 7449–7457 DOI: 10.1021/jp050042f

Surfactant Control of Gas Uptake: Effect of Butanol Films on HCl and HBr Entry into Supercooled Sulfuric Acid Jennifer R. Lawrence, Samuel V. Glass, Seong-Chan Park, and Gilbert M. Nathanson pp 7458–7465 DOI: 10.1021/jp0500438

Group Additive Values for the Gas Phase Standard Enthalpy of Formation of Hydrocarbons and Hydrocarbon Radicals Maarten K. Sabbe, Mark Saeys, Marie-Françoise Reyniers, and Guy B. Marin, Veronique Van Speybroeck and Michel Waroquier pp 7466–7480 DOI: 10.1021/jp050484r Supporting Info

Thermal Decomposition of the Perfluorinated Peroxides CF3OC(O)OOC(O)F and CF3OC(O)OOCF3 Maximiliano A. Burgos Paci and Gustavo A. Argüello, Plácido García and Helge Willner pp 7481–7488 DOI: 10.1021/jp0528818

Potential Energy Surfaces, Product Distributions and Thermal Rate Coefficients of the Reaction of O(3P) with C2H4(X1Ag): A Comprehensive Theoretical Study Thanh Lam Nguyen, Luc Vereecken, Xin Juan Hou, Minh Tho Nguyen, and Jozef Peeters pp 7489–7499 DOI: 10.1021/jp052970k Supporting Info

On the Nature of Metal−Carbon Bonding: AIM and ELF Analyses of MCHn (n = 1−3) Compounds Containing Early Transition Metals Isaac Vidal, Santiago Melchor, and José A. Dobado pp 7500–7508 DOI: 10.1021/jp050146q Supporting Info

Theoretical Study of the Diels−Alder Reactions between Singlet (1Δg) Oxygen and Acenes Siu-Hung Chien, Mei-Fun Cheng, Kai-Chung Lau, and Wai-Kee Li pp 7509–7518 DOI: 10.1021/jp0503009

Potential Energy Surfaces for Gas-Phase SN2 Reactions Involving Nitriles and Substituted Nitriles Travis D. Fridgen, Jami L. Burkell, Ashraf N. Wilsily, Vicki Braun, Josh Wasylycia, and Terry B. McMahon pp 7519–7526 DOI: 10.1021/jp058040i

Mechanism of an Exceptional Class of Photostabilizers: A Seam of Conical Intersection Parallel to Excited State Intramolecular Proton Transfer (ESIPT) in o-Hydroxyphenyl-(1,3,5)-triazine Martin J. Paterson, Michael A. Robb, Lluís Blancafort, and Anthony D. DeBellis pp 7527–7537 DOI: 10.1021/jp051108+ Supporting Info

Three-State Conical Intersections in Nucleic Acid Bases Spiridoula Matsika pp 7538–7545 DOI: 10.1021/jp0513622 Supporting Info

The Peculiar Kinetics of the Reaction between Acetylene and the Cyclopentadienyl Radical Simone Fascella, Carlo Cavallotti, Renato Rota, and Sergio Carrà pp 7546–7557 DOI: 10.1021/jp051508x

Trends in R−X Bond Dissociation Energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): A Surprising Shortcoming of Density Functional Theory Ekaterina I. Izgorodina, Michelle L. Coote, and Leo Radom pp 7558–7566 DOI: 10.1021/jp052021r Supporting Info

Basis Set and Density Functional Dependence of Vibrational Raman Optical Activity Calculations Markus Reiher, Vincent Liégeois and Kenneth Ruud pp 7567–7574 DOI: 10.1021/jp052123h

Electron Density and Energy Decomposition Analysis in Hydrogen-Bonded Complexes of Azabenzenes with Water, Acetamide, and Thioacetamide L. Senthilkumar, Tapan K. Ghanty, and Swapan K. Ghosh pp 7575–7582 DOI: 10.1021/jp052304j Supporting Info

Molecular Modeling of the Short-Side-Chain Perfluorosulfonic Acid Membrane Stephen J. Paddison, James A. Elliott pp 7583–7593 DOI: 10.1021/jp0524734

M5H5X (M = Ag, Au, Pd, Pt; X = Si, Ge, P, S): Hydrometal Pentagons with D5h Planar Pentacoordinate Nonmetal Centers Si-Dian Li, Chang-Qing Miao pp 7594–7597 DOI: 10.1021/jp0530000

Scaled Opposite Spin Second Order Møller−Plesset Theory with Improved Physical Description of Long-Range Dispersion Interactions Rohini C. Lochan, Yousung Jung, and Martin Head-Gordon pp 7598–7605 DOI: 10.1021/jp0514426

Topological Analysis of the Electron Density in Model Azolium Systems for Thiamin Structure−Function: Sulfur Is the Electron Sink and Positively Polarized Carbanions Act as Nucleophiles Donald B. DuPré and John L. Wong pp 7606–7612 DOI: 10.1021/jp051491i Supporting Info

Efficient Multipole Model and Linear Scaling of NDDO-Based Methods A. M. Tokmachev and A. L. Tchougréeff pp 7613–7620 DOI: 10.1021/jp051827o

Formamide Tautomerization: Catalytic Role of Formic Acid Montu K. Hazra and Tapas Chakraborty pp 7621–7625 DOI: 10.1021/jp0520244

Theoretical Isotropic Hyperfine Coupling Constants of Third-Row Nuclei (29Si, 31P, and 33S) L. Hermosilla, P. Calle, J. M. García de la Vega, and C. Sieiro pp 7626–7635 DOI: 10.1021/jp0522361

On the Spectral Similarity of Bridging and Nonbridging Oxygen in Tellurites R. T. Hart, J. W. Zwanziger, U. Werner-Zwanziger, and J. R. Yates pp 7636–7641 DOI: 10.1021/jp052405h

Generation of Orbitals that Control Molecular Reactivity: Projected Reactive Orbital Approach Hajime Hirao and Tomohiko Ohwada pp 7642–7647 DOI: 10.1021/jp0530294

Quantum Chemical Studies of Mononuclear Zinc Species of Hydration and Hydrolysis Mengqiang Zhu and Gang Pan pp 7648–7652 DOI: 10.1021/jp045560p

Issue 34

Excited State Relaxation Dynamics of the Zinc(II) Tetraphenylporphine Cation Radical Albert N. Okhrimenko, Alexey V. Gusev, and Michael A. J. Rodgers pp 7653–7656 DOI: 10.1021/jp053136y

Trajectory Study of Supercollision Relaxation in Highly Vibrationally Excited Pyrazine and CO2 Ziman Li, Rebecca Sansom, Sara Bonella, David F. Coker, and Amy S. Mullin pp 7657–7666 DOI: 10.1021/jp0525336 Supporting Info

Structure and Dynamics of Halogenoethanol−Water Mixtures Studied by Large-Angle X-ray Scattering, Small-Angle Neutron Scattering, and NMR Relaxation Toshiyuki Takamuku, Takashi Kumai, Koji Yoshida, Toshiya Otomo, and Toshio Yamaguchi pp 7667–7676 DOI: 10.1021/jp051470o Supporting Info

Photophysical Properties of Anthanthrene-Based Tunable Blue Emitters Bipin K. Shah and Douglas C. Neckers, Jianmin Shi, Eric W. Forsythe, and David Morton pp 7677–7681 DOI: 10.1021/jp052337z Supporting Info

Exploring Intramolecular Reactions in Complex Systems with Metadynamics: The Case of the Malonate Anions Eliana Asciutto and Celeste Sagui pp 7682–7687 DOI: 10.1021/jp053428z

Theoretical Study of the Solvation of Fluorine and Chlorine Anions by Water Daniel D. Kemp and Mark S. Gordon pp 7688–7699 DOI: 10.1021/jp058086b

UV-Induced Generation of Rare Tautomers of 2-Thiouracils: A Matrix Isolation Study Artem Khvorostov, Leszek Lapinski, Hanna Rostkowska, and Maciej J. Nowak pp 7700–7707 DOI: 10.1021/jp051940e Supporting Info

Assignment of Carbon Chain Molecules in Cryogenic Matrices by Selective Laser-Induced Oxidation Dmitry Strelnikov, Roman Reusch, and Wolfgang Krätschmer pp 7708–7713 DOI: 10.1021/jp052136v Supporting Info

Infrared Hole Burning and Conformational Change in a Borane−Ammonia Complex Christopher A. Endicott, Herbert L. Strauss, Chambers C. Hughes, and Dirk Trauner pp 7714–7717 DOI: 10.1021/jp051969i

Probing Photophysical and Photochemical Processes of Benzoic Acid from ab Initio Calculations Juan Li, Feng Zhang, and Wei-Hai Fang pp 7718–7724 DOI: 10.1021/jp052837s Supporting Info

FTIR Investigation of 2-Chlorophenol Chemisorption on a Silica Surface from 200 to 500 °C Steven L. Alderman and Barry Dellinger pp 7725–7731 DOI: 10.1021/jp051071t

Temperature and Pressure Dependent Rate Coefficients for the Reaction of Hg with Cl and the Reaction of Cl with Cl: A Pulsed Laser Photolysis−Pulsed Laser Induced Fluorescence Study Deanna L. Donohoue, Dieter Bauer, and Anthony J. Hynes pp 7732–7741 DOI: 10.1021/jp051354l

Kinetics of the Hydrogen Abstraction •CH3 + Alkane → CH4 + Alkyl Reaction Class: An Application of the Reaction Class Transition State Theory Nawee Kungwan and Thanh N. Truong pp 7742–7750 DOI: 10.1021/jp051799+

Rate Coefficient Measurements of Hydrated Electrons and Hydroxyl Radicals with Chlorinated Ethanes in Aqueous Solutions Bratoljub H. Milosavljevic, Jay A. LaVerne, and Simon M. Pimblott pp 7751–7756 DOI: 10.1021/jp051249b

Density Functional Theory Investigation of Decamethyldizincocene James W. Kress pp 7757–7763 DOI: 10.1021/jp051065x Supporting Info

Theoretical Studies of the Modulation of Polymer Electronic and Optical Properties through the Introduction of the Electron-Donating 3,4-Ethylenedioxythiophene or Electron-Accepting Pyridine and 1,3,4-Oxadiazole Moieties Li Yang, Yi Liao, Ji-Kang Feng, and Ai-Min Ren pp 7764–7774 DOI: 10.1021/jp0515277 Supporting Info

Excited State Proton Transfer in Guanine in the Gas Phase and in Water Solution: A Theoretical Study M. K. Shukla and Jerzy Leszczynski pp 7775–7780 DOI: 10.1021/jp052340i

Cyclodehydrogenation Reactions to Cyclopentafused Polycyclic Aromatic Hydrocarbons Angela Violi pp 7781–7787 DOI: 10.1021/jp052384r

Molecular Orientation in Helical and All-Trans Oligo(ethylene glycol)-Terminated Assemblies on Gold: Results of ab Initio Modeling L. Malysheva, A. Onipko, R. Valiokas, and B. Liedberg pp 7788–7796 DOI: 10.1021/jp052395k

Time-Domain Theoretical Analysis of the Noncoincidence Effect, Diagonal Frequency Shift, and the Extent of Delocalization of the C=O Stretching Mode of Acetone/Dimethyl Sulfoxide Binary Liquid Mixtures Hajime Torii, Maurizio Musso, Maria Grazia Giorgini pp 7797–7804 DOI: 10.1021/jp052565t

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151 Johannes Neugebauer, Christoph R. Jacob, Tomasz A. Wesolowski, and Evert Jan Baerends pp 7805–7814 DOI: 10.1021/jp0528764

Theoretical Study of the Interaction of Molecular Oxygen with Copper Clusters Elizabeth Florez, William Tiznado, Fanor Mondragón, and Patricio Fuentealba pp 7815–7821 DOI: 10.1021/jp052245+

Synthesis of β-Lactams by Ag+-Induced Ring Expansion of 1-Hydroxycyclopropylamines: A Theoretical Analysis Pablo Campomanes, M. Isabel Menéndez, Gloria I. Cárdenas-Jirón, and Tomás L. Sordo pp 7822–7831 DOI: 10.1021/jp052291+ Supporting Info

Calorimetric and Computational Study of 3-Buten-1-ol and 3-Butyn-1-ol. Estimation of the Enthalpies of Formation of 1-Alkenols and 1-Alkynols Ederley Vélez, Jairo Quijano, Jair Gaviria, María Victoria Roux, Pilar Jiménez, Manuel Temprado, Gloria Martín-Valcárcel, Juan Pérez-Parajón, and Rafael Notario pp 7832–7838 DOI: 10.1021/jp051161y

Issue 35

Vibrationally Mediated Photodissociation of Ethylene Cation by Reflectron Multimass Velocity Map Imaging Myung Hwa Kim, Brian D. Leskiw, and Arthur G. Suits pp 7839–7842 DOI: 10.1021/jp053143m

Spatial Bistability in a pH Autocatalytic System: From Long to Short Range Activation István Szalai, F. Gauffre, V. Labrot, J. Boissonade, and P. De Kepper pp 7843–7849 DOI: 10.1021/jp0522922

Quantitative Information about the Hydrogen Bond Strength in Dilute Aqueous Solutions of Methanol from the Temperature Dependence of the Raman Spectra of the Decoupled OD Stretch Ilir A. Beta and Christopher M. Sorensen pp 7850–7853 DOI: 10.1021/jp050337t

Detection of Vibration−Rotational Band 5−0 of 12C16O X 1Σ+ with Cavity Ringdown Absorption near 0.96 μm Chao-Yu Chung, J. F. Ogilvie, Yuan-Pern Lee pp 7854–7858 DOI: 10.1021/jp052035x

Intermolecular Vibrations of the Water Trimer, a Matrix Isolation Study Justinas Ceponkus, Gunnar Karlström, and Bengt Nelander pp 7859–7864 DOI: 10.1021/jp052096v

The 17O Hyperfine Interaction in V17O(H217O)52+ and Mn(H217O)62+ Determined by High Field ENDOR Aided by DFT Calculations Debbie Baute and Daniella Goldfarb pp 7865–7871 DOI: 10.1021/jp052132q

Size-Specific Reactions of Copper Cluster Ions with a Methanol Molecule Masahiko Ichihashi, Charlotte A. Corbett, Tetsu Hanmura, James M. Lisy, and Tamotsu Kondow pp 7872–7880 DOI: 10.1021/jp0581577

Protonation Sites of Isolated Fluorobenzene Revealed by IR Spectroscopy in the Fingerprint Range Otto Dopfer, Nicola Solcà, Joel Lemaire, Philippe Maitre, Maria-Elisa Crestoni, and Simonetta Fornarini pp 7881–7887 DOI: 10.1021/jp052907v

Electrospray Ionization Ion Mobility Spectrometry of Carboxylate Anions: Ion Mobilities and a Mass−Mobility Correlation Hugh I. Kim, Paul V. Johnson, Luther W. Beegle, J. L. Beauchamp, and Isik Kanik pp 7888–7895 DOI: 10.1021/jp051274h

Identification of Two Distinct Electron Binding Motifs in the Anionic Water Clusters: A Vibrational Spectroscopic Study of the (H2O)6- Isomers Nathan I. Hammer, Joseph R. Roscioli, and M. A. Johnson pp 7896–7901 DOI: 10.1021/jp052144b

Reflected Shock Tube Studies of High-Temperature Rate Constants for CH3 + O2, H2CO + O2, and OH + O2 N. K. Srinivasan, M.-C. Su, J. W. Sutherland, and J. V. Michael pp 7902–7914 DOI: 10.1021/jp0581330

The OH-Initiated Oxidation of 1,3-Butadiene in the Presence of O2 and NO: A Photolytic Route To Study Isomeric Selective Reactivity Erin E. Greenwald, Jiho Park, Katie C. Anderson, Hahkjoon Kim, B. Jesse E. Reich, Stephen A. Miller, Renyi Zhang, and Simon W. North pp 7915–7922 DOI: 10.1021/jp051545o

Evaporation of Ethanol/Water Droplets: Examining the Temporal Evolution of Droplet Size, Composition and Temperature Rebecca J. Hopkins and Jonathan P. Reid pp 7923–7931 DOI: 10.1021/jp0516543

Theoretical Investigation of the Reactivity of Copper Atoms with OCS: Comparison with CS2 and CO2 Yana Dobrogorskaya, Joëlle Mascetti, Imre Pápai, and Yacine Hannachi pp 7932–7937 DOI: 10.1021/jp052853p

Applicability of the SQM Force Field Method to the Vibrational Spectra of Sodium Acetate Gábor Keresztury, Krisztina István, and Tom Sundius pp 7938–7945 DOI: 10.1021/jp044792l Supporting Info

Theoretical Structure and Vibrational Analysis of Ethyl Methanesulfonate, CH3SO2OCH2CH3 M. E. Tuttolomondo, A. Navarro, T. Peña, E. L. Varetti, and A. Ben Altabef pp 7946–7956 DOI: 10.1021/jp0509865 Supporting Info

Relationship between Kinetic and Thermodynamic Characteristics of Oxygen Dissociative Adsorption on Close-Packed Metal Surfaces Ernst D. German and Moshe Sheintuch pp 7957–7966 DOI: 10.1021/jp051678+

Molecular Structure, Vibrational Spectra and Photochemistry of 2-Methyl-2H-Tetrazol-5-Amine in Solid Argon A. Gómez-Zavaglia, I. D. Reva, L. Frija, M. L. Cristiano, and R. Fausto pp 7967–7976 DOI: 10.1021/jp0517706 Supporting Info

Vibrational Spectroscopic Properties of Hydrogen Bonded Acetonitrile Studied by DFT Jose M. Alía and Howell G. M. Edwards pp 7977–7987 DOI: 10.1021/jp051892y

FeII in Different Macrocycles: Electronic Structures and Properties Meng-Sheng Liao, John D. Watts, and Ming-Ju Huang pp 7988–8000 DOI: 10.1021/jp0581476 Supporting Info

Coupled Cluster Calculation of the n → π* Electronic Transition of Acetone in Aqueous Solution Kestutis Aidas, Jacob Kongsted, Anders Osted, and Kurt V. Mikkelsen, Ove Christiansen pp 8001–8010 DOI: 10.1021/jp0527094

Stability of Nitrogen−Oxygen Cages N12O2, N14O2, N14O3, and N16O4 Karleta D. Colvin and Douglas L. Strout pp 8011–8015 DOI: 10.1021/jp053490w

Thermal Decomposition of Ethylene Oxide: Potential Energy Surface, Master Equation Analysis, and Detailed Kinetic Modeling Ameya Joshi, Xiaoqing You, Timothy A. Barckholtz, and Hai Wang pp 8016–8027 DOI: 10.1021/jp0516442

Hydrogen Bonding to π-Systems of Indole and 1-Methylindole: Is There Any OH···Phenyl Bond? Ru Bo Zhang, Ken R. F. Somers, Eugene S. Kryachko, Minh Tho Nguyen, Thérèse Zeegers-Huyskens, and Arnout Ceulemans pp 8028–8034 DOI: 10.1021/jp0525437

Theoretical Study on the Bromomethane−Water 1:2 Complexes Weizhou Wang, Anmin Tian, and Ning-Bew Wong pp 8035–8040 DOI: 10.1021/jp052557c Supporting Info

Conformational Study of the Structure of 12-crown-4−Alkali Metal Cation Complexes A. A. El-Azhary and A. A. Al-Kahtani pp 8041–8048 DOI: 10.1021/jp052605t

Theoretical Investigation on the Rotational Isomerism of Calix[4]arenes: Influence of the Hydroxyl → Methoxy Replacement Carlos Alemán and Jordi Casanovas pp 8049–8054 DOI: 10.1021/jp053404s

Theoretical Study of M(PH3)2 Complexes of C60, Corannulene (C20H10), and Sumanene (C21H12) (M = Pd or Pt). Unexpectedly Large Binding Energy of M(PH3)2(C60) Yuu Kameno, Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki pp 8055–8063 DOI: 10.1021/jp0537963 Supporting Info

Photochromism of 2-(Phenylazo)imidazoles Joe Otsuki, Kazuya Suwa, Koichi Narutaki, Chittaranjan Sinha, Isao Yoshikawa, and Koji Araki pp 8064–8069 DOI: 10.1021/jp0531917 Supporting Info

Issue 36

On the Accuracy of an Analytical Potential Energy Surface for the CH4 + Cl Reaction and the Quasi-Classical Trajectory Calculations for Thermal Rate Constants Cipriano Rangel, Joaquín Espinosa-García, and José C. Corchado pp 8071–8073 DOI: 10.1021/jp053481n

Femtosecond Dynamics after Ionization: 2-Phenylethyl-N,N-dimethylamine as a Model System for Nonresonant Downhill Charge Transfer in Peptides L. Lehr, T. Horneff, R. Weinkauf, and E. W. Schlag pp 8074–8080 DOI: 10.1021/jp0210935

Ionization of Cyclic Aromatic Amines by Free Electron Transfer: Products Are Governed by Molecule Flexibility Ortwin Brede, Andrej Maroz, Ralf Hermann, and Sergej Naumov pp 8081–8087 DOI: 10.1021/jp053172x

Photoinduced Intramolecular Electron-Transfer Processes in [60]Fullerene and N,N-Bis(biphenyl)aniline Molecular Systems in Solutions Atula S. D. Sandanayaka, Kei-ichiro Ikeshita, G. Abraham Rajkumar, Yoshio Furusho, Yasuyuki Araki, Toshikazu Takata, and Osamu Ito pp 8088–8095 DOI: 10.1021/jp052063f Supporting Info

Conformational Pathways of Saturated Six-Membered Rings. A Static and Dynamical Density Functional Study Andrei R. Ionescu, Attila Bérces, Marek Z. Zgierski, Dennis M. Whitfield, and Tomoo Nukada pp 8096–8105 DOI: 10.1021/jp052197t

Electronic Interactions between π-Stacked Chromophores in Nonsymmetric Tertiary Naphthyl Di- and Polyarylureas Grace B. Delos Santos and Frederick D. Lewis pp 8106–8112 DOI: 10.1021/jp052406+ Supporting Info

Exploring the Extent of Magnetic Field Effect on Intermolecular Photoinduced Electron Transfer in Different Organized Assemblies Sharmistha Dutta Choudhury and Samita Basu pp 8113–8120 DOI: 10.1021/jp053222y

Adenine Radicals in the Gas Phase: An Experimental and Computational Study of Hydrogen Atom Adducts to Adenine Xiaohong Chen, Erik A. Syrstad, Minh Tho Nguyen, Pascal Gerbaux, and František Tureek pp 8121–8132 DOI: 10.1021/jp0529725 Supporting Info

Search for Stratospheric Bromine Reservoir Species: Theoretical Study of the Photostability of Mono-, Tri-, and Pentacoordinated Bromine Compounds Timothy J. Lee, Cesar N. Mejia, Gregory J. O. Beran, and Martin Head-Gordon pp 8133–8139 DOI: 10.1021/jp050997y Supporting Info

Aerosol Chamber Study of Optical Constants and N2O5 Uptake on Supercooled H2SO4/H2O/HNO3 Solution Droplets at Polar Stratospheric Cloud Temperatures Robert Wagner, Karl-Heinz Naumann, Alexander Mangold, Ottmar Möhler, Harald Saathoff, and Ulrich Schurath pp 8140–8148 DOI: 10.1021/jp0513364

Kinetics of the Unimolecular Decomposition of the 2-Chloroallyl Radical Alexander A. Shestov, Konstantin V. Popov, and Vadim D. Knyazev pp 8149–8157 DOI: 10.1021/jp051968q Supporting Info

Theoretical Investigation of the Hydrogen Abstraction Reaction of the OH Radical with CH3CHF2 (HFC152-a): A Dual Level Direct Density Functional Theory Dynamics Study Mahdi Taghikhani and G. A. Parsafar, Hassan Sabzyan pp 8158–8167 DOI: 10.1021/jp0524173 Supporting Info

Improved Morphed Potentials for Ar−HBr Including Scaling to the Experimentally Determined Dissociation Energy Z. Wang, A. L. McIntosh, B. A. McElmurry, J. R. Walton, R. R. Lucchese, and J. W. Bevan pp 8168–8179 DOI: 10.1021/jp0521104

Role of the Direct Reaction H2S + SO2 in the Homogeneous Claus Reaction Karina Sendt and Brian S. Haynes pp 8180–8186 DOI: 10.1021/jp052622i Supporting Info

Protic Conversion of Nitrile into Azavinylidene Complexes of Rhenium, a Mechanistic Theoretical Study Maxim L. Kuznetsov, Alexey A. Nazarov, and Armando J. L. Pombeiro pp 8187–8198 DOI: 10.1021/jp0527913 Supporting Info

Condensed-Phase Effects on the Structural Properties of C6H5CN−BF3 and (CH3)3CCN−BF3: IR Spectra, Crystallography, and Computations J. A. Phillips, D. J. Giesen, N. P. Wells, J. A. Halfen, C. C. Knutson, and J. P. Wrass pp 8199–8208 DOI: 10.1021/jp052495q Supporting Info

Dibenzo-p-dioxin. An ab Initio CASSCF/CASPT2 Study of the π−π* and n−π* Valence Excited States Ivan Ljubić and Aleksandar Sabljić pp 8209–8217 DOI: 10.1021/jp051867s Supporting Info

Effect of Temperature and Concentration on the Structure of tert-Butyl Alcohol/Water Mixtures: Near-Infrared Spectroscopic Study Dagmara Wojtków and Mirosław A. Czarnecki pp 8218–8224 DOI: 10.1021/jp052833n

Issue 37

Ground and Excited State Dissociation Dynamics of Ionized 1,1-Difluoroethene E. Gridelet, D. Dehareng, R. Locht, A. J. Lorquet, J. C. Lorquet, and B. Leyh pp 8225–8235 DOI: 10.1021/jp051542b

Effect of the Excitation Wavelength on the Ultrafast Charge Recombination Dynamics of Donor−Acceptor Complexes in Polar Solvents Olivier Nicolet, Natalie Banerji, Stéphane Pagès, and Eric Vauthey pp 8236–8245 DOI: 10.1021/jp0532216

Tracking Excited State Dynamics with Coherent Control: Automated Limiting of Population Transfer in LDS750 Omer Nahmias, Oshrat Bismuth, Ofir Shoshana, and Sanford Ruhman pp 8246–8253 DOI: 10.1021/jp052313s

Ultrafast Dynamics of the SO2(H2O)n Cluster System T. E. Dermota, D. P. Hydutsky, N. J. Bianco, and A. W. Castleman, Jr. pp 8254–8258 DOI: 10.1021/jp052531l

Excited-State Dynamics of (SO2)m Clusters T. E. Dermota, D. P. Hydutsky, N. J. Bianco, and A. W. Castleman, Jr. pp 8259–8267 DOI: 10.1021/jp052529u

Infrared Spectra of RuTPP, RuCOTPP, and Ru(CO)2TPP Isolated in Solid Argon Lahouari Krim, Sébastien Sorgues, Benoit Soep, and Niloufar Shafizadeh pp 8268–8274 DOI: 10.1021/jp0580930

Absorption and Fluorescence of 2,5-Diarylidenecyclopentanones in Acidic Media: Evidence for Excited-State Proton Transfer Mine G. Ucak-Astarlioglu and Robert E. Connors pp 8275–8279 DOI: 10.1021/jp052920f

Pentachlorocyclopropane/Base Complexes: Matrix Isolation Infrared Spectroscopic and Density Functional Study of C−H- - -N Hydrogen Bonds Alexander B. Baker and Cindy Samet, Jonathan T. Lyon and Lester Andrews pp 8280–8289 DOI: 10.1021/jp0581781

S0 Ring-Puckering Potential Energy Function for Coumaran Juan Yang, Katsuhiko Okuyama, Kevin Morris, Zane Arp, and Jaan Laane pp 8290–8292 DOI: 10.1021/jp053179e

Sequential Hydration Energies of the Sulfate Ion, from Determinations of the Equilibrium Constants for the Gas-Phase Reactions: SO4(H2O)n2- = SO4(H2O)n-12- + H2O Arthur T. Blades and Paul Kebarle pp 8293–8298 DOI: 10.1021/jp0540353

Photoreactivity of Cyanoacetylene Trapped in Water Ice: An Infrared, Isotopic and Theoretical Study Zohra Guennoun, Nathalie Piétri, Isabelle Couturier-Tamburelli, and Jean-Pierre Aycard pp 8299–8305 DOI: 10.1021/jp0528820

Magnetic Resonance Imaging of Flow-Distributed Oscillations Melanie M. Britton, Andy J. Sederman, Annette F. Taylor, Stephen K. Scott, and Lynn F. Gladden pp 8306–8313 DOI: 10.1021/jp053063i

Relative Tropospheric Photolysis Rates of HCHO, H13CHO, HCH18O, and DCDO Measured at the European Photoreactor Facility Karen L. Feilberg, Barbara D'Anna, Matthew S. Johnson, and Claus J. Nielsen pp 8314–8319 DOI: 10.1021/jp0513723

Theory of Multichannel Thermal Unimolecular Reactions. 2. Application to the Thermal Dissociation of Formaldehyde J. Troe pp 8320–8328 DOI: 10.1021/jp051027d

Gas-Phase Structure of Protonated Histidine and Histidine Methyl Ester: Combined Experimental Mass Spectrometry and Theoretical ab Initio Study Borislav Kovaević, Marko Rožman, Leo Klasinc, Dunja Srzić, Zvonimir B. Maksić, and Manuel Yáñez pp 8329–8335 DOI: 10.1021/jp053288t

Dynamics of Bimolecular Reactions of Vibrationally Highly Excited Molecules: Quasiclassical Trajectory Studies Erika Bene, György Lendvay, and György Póta pp 8336–8340 DOI: 10.1021/jp053749a

Mechanism of Pyridine Protonation in Water Clusters of Increasing Size M. Carmen Sicilia, Alfonso Niño, and Camelia Muñoz-Caro pp 8341–8347 DOI: 10.1021/jp050530n

Calculation of Ionization Potentials of Small Molecules: A Comparative Study of Different Methods Virginie Lemierre, Anna Chrostowska, Alain Dargelos, and Henry Chermette pp 8348–8355 DOI: 10.1021/jp050254c

Evaluation of Basis Sets with 11-Electron Analytic Effective Core Potentials of Gold for Modeling Molecular Electronic Devices Shimin Hou, Rui Li, Zekan Qian, Jiaxing Zhang, Ziyong Shen, Xingyu Zhao, and Zenquan Xue pp 8356–8360 DOI: 10.1021/jp051188h Supporting Info

Binding Affinities for Models of Biologically Available Potential Cu(II) Ligands Relevant to Alzheimer's Disease: An ab Initio Study Gail A. Rickard, Rodolfo Gomez-Balderas, Patrick Brunelle, Duilio F. Raffa, and Arvi Rauk pp 8361–8370 DOI: 10.1021/jp052303r Supporting Info

Cages, Baskets, Ladders, and Tubes: Conformational Studies of Polyhedral Oligomeric Silsesquioxanes Sean D. Hillson, Emelyn Smith, Martel Zeldin, and Carol A. Parish pp 8371–8378 DOI: 10.1021/jp052949j

Molecular Structure of Magnesium Dibromide: An Electron Diffraction and Quantum Chemical Study Balázs Réffy, Mária Kolonits, and Magdolna Hargittai pp 8379–8384 DOI: 10.1021/jp0530606 Supporting Info

An Electronegativity-Induced Spin Repulsion Effect András Stirling and Alfredo Pasquarello pp 8385–8390 DOI: 10.1021/jp053335h

Theoretical Studies on the Structure and Aromaticity of Ti2P6+ Wei-Qi Li, Wei Quan Tian, Ji-Kang Feng, Zi-Zhong Liu, Ai-Min Ren, and Gang Zhang pp 8391–8397 DOI: 10.1021/jp051192t

Stabilization of Zwitterions in Solution: Phosphinic and Phosphonic Acid GABA Analogues Deborah L. Crittenden, Rohan J. Kumar, Jane R. Hanrahan, Mary Chebib, and Meredith J. T. Jordan pp 8398–8409 DOI: 10.1021/jp051227p Supporting Info

Quantum Chemical Investigation of the Electronic Spectra of the Keto, Enol, and Keto−Imine Tautomers of Cytosine Katarina Tomić, Jörg Tatchen, and Christel M. Marian pp 8410–8418 DOI: 10.1021/jp051510o Supporting Info

Theoretical Study on the Reaction Mechanism of Vinyl Radical with Formaldehyde Hong-bin Xie, Yi-hong Ding, and Chia-chung Sun pp 8419–8423 DOI: 10.1021/jp052375i Supporting Info

Ab Initio Integrated Multi-Center Molecular Orbitals Method for Large Cluster Systems: Total Energy and Normal Vibration Shogo Sakai and Shoji Morita pp 8424–8429 DOI: 10.1021/jp0527453 Supporting Info

Uncertainties in Scaling Factors for ab Initio Vibrational Frequencies Karl K. Irikura, Russell D. Johnson III, and Raghu N. Kacker pp 8430–8437 DOI: 10.1021/jp052793n

Gas Phase Structure of Ruppert's Reagent, CF3SiMe3 Katrin Klatte, Dines Christen, Ilona Merke, Wolfgang Stahl, and Heinz Oberhammer pp 8438–8442 DOI: 10.1021/jp053600z Supporting Info

Issue 38

Theoretical Study toward Understanding Ultrafast Internal Conversion of Excited 9H-Adenine Hui Chen and Shuhua Li pp 8443–8446 DOI: 10.1021/jp0537207 Supporting Info

Quantitative Mass Spectrometric Identification of Isomers Applying Coherent Laser Control Johanna M. Dela Cruz, Vadim V. Lozovoy, and Marcos Dantus pp 8447–8450 DOI: 10.1021/jp0539425

Intramolecular Electron and Energy Transfer in an Axial ZnP−Pyridylfullerene Complex As Studied by X- and W-Band Time-Resolved EPR Spectroscopy Tamar Galili, Ayelet Regev, Alexander Berg, Haim Levanon, David I. Schuster, Klaus Möbius, and Anton Savitsky pp 8451–8458 DOI: 10.1021/jp052873r

Quasiclassical Trajectory Study of the F + CH4 Reaction Dynamics on a Dual-Level Interpolated Potential Energy Surface J. F. Castillo, F. J. Aoiz, and L. Bañares, E. Martinez-Nuñez, A. Fernández-Ramos, and S. Vazquez pp 8459–8470 DOI: 10.1021/jp052098f

Collision Cross Sections, Pressure-Broadening Coefficients and Second Virial Coefficients for the Acetylene-Argon Complex: Experiments and Calculations on a New Potential Energy Surface David Cappelletti, Massimiliano Bartolomei, Marta Sabido, and Fernando Pirani, Ghislain Blanquet and Jacques Walrand, Jean-Pierre Bouanich, Franck Thibault pp 8471–8480 DOI: 10.1021/jp051347x

Infrared Spectra and ab Initio Calculations for the Cl-−(CH4)n (n = 1−10) Anion Clusters Zoë M. Loh, Rosemary L. Wilson, Duncan A. Wild, and Evan J. Bieske, Mark S. Gordon pp 8481–8486 DOI: 10.1021/jp053958v

Conformation-Specific Spectroscopy of 4-Phenyl-1-butyne and 5-Phenyl-1-pentyne Talitha M. Selby and Timothy S. Zwier pp 8487–8496 DOI: 10.1021/jp0529218 Supporting Info

Conformation-Specific Spectroscopy of 3-Benzyl-1,5-hexadiyne Talitha M. Selby, Aloke Das, Tefsit Bekele, Hsiupu D. Lee, and Timothy S. Zwier pp 8497–8506 DOI: 10.1021/jp052923s Supporting Info

Asymmetric Top Rotors in Electric Fields: Influence of Chaos and Collisions in Molecular Beam Deflection Experiments M. Abd El Rahim, R. Antoine, M. Broyer, D. Rayane, and Ph. Dugourd pp 8507–8514 DOI: 10.1021/jp053127p

Canard Explosion and Coherent Biresonance in the Rate Oscillation of CO Oxidation on Platinum Surface Gang Zhao, Zhonghuai Hou, and Houwen Xin pp 8515–8519 DOI: 10.1021/jp050907p

Photochemical Production and Release of Gaseous NO2 from Nitrate-Doped Water Ice C. S. Boxe, A. J. Colussi, M. R. Hoffmann, J. G. Murphy, P. J. Wooldridge, T. H. Bertram, and R. C. Cohen pp 8520–8525 DOI: 10.1021/jp0518815

Oxidation of Hydroxylamine by Nitrous and Nitric Acids. Model Development from First Principle SCRF Calculations Sumathy Raman, Robert W. Ashcraft, Marc Vial, and Marc L. Klasky pp 8526–8536 DOI: 10.1021/jp053003c Supporting Info

Computational Study of the Ion−Molecule Reactions Involving Fluxional Cations: CH4+ + H2 → CH5+ + H and Isotope Effect Baoshan Wang and Hua Hou pp 8537–8547 DOI: 10.1021/jp053759b

Ultrafast Spectroscopy of the Solvent Dependence of Electron Transfer in a Perylenebisimide Dimer Michael W. Holman, Ping Yan, David M. Adams, Sebastian Westenhoff, and Carlos Silva pp 8548–8552 DOI: 10.1021/jp0502050

Proton Exchange and Transesterification Reactions of Acetate Enolates with Alcohols in the Gas Phase Xin Chen and John I. Brauman pp 8553–8559 DOI: 10.1021/jp0527305 Supporting Info

Mechanistic Insights into the Bazarov Synthesis of Urea from NH3 and CO2 Using Electronic Structure Calculation Methods Constantinos A. Tsipis and Paraskevas A. Karipidis pp 8560–8567 DOI: 10.1021/jp051334j Supporting Info

Quantum Chemical Study of Three Polymorphs of the Mononuclear Spin-Transition Complex [Fe(DPPA)(NCS)2] Samir Zein, Galina S. Matouzenko, and Serguei A. Borshch pp 8568–8571 DOI: 10.1021/jp051958p

Analysis of Charge-Transfer Absorption and Emission Spectra on an Absolute Scale: Evaluation of Free Energies, Matrix Elements, and Reorganization Energies Dustin Levy and Bradley R. Arnold pp 8572–8578 DOI: 10.1021/jp052532d

Theoretical Investigation of Uranyl Dihydroxide: Oxo Ligand Exchange, Water Catalysis, and Vibrational Spectra Hrant P. Hratchian, Jason L. Sonnenberg, P. Jeffrey Hay, Richard L. Martin, Bruce E. Bursten, and H. Bernhard Schlegel pp 8579–8586 DOI: 10.1021/jp052616m Supporting Info

Bowls, Balls and Sheets of Boric Acid Clusters: The Role of Pentagon and Hexagon Motifs M. Elango, R. Parthasarathi, and V. Subramanian, N. Sathyamurthy pp 8587–8593 DOI: 10.1021/jp053382+

Small Carbon Clusters Doped with Early Transition Metals: A Theoretical Study of ScCn, ScCn+, and ScCn- (n = 1−8) Open-Chain Clusters Pilar Redondo, Carmen Barrientos, and Antonio Largo pp 8594–8603 DOI: 10.1021/jp051393x Supporting Info

Near-Infrared Absorption in Symmetric Squarylium and Croconate Dyes: A Comparative Study Using Symmetry-Adapted Cluster-Configuration Interaction Methods Ch. Prabhakar, K. Yesudas, G. Krishna Chaitanya, Sanyasi Sitha, K. Bhanuprakash, and V. Jayathirtha Rao pp 8604–8616 DOI: 10.1021/jp0516184 Supporting Info

Magnitude of Zero-Point Vibrational Corrections to Optical Rotation in Rigid Organic Molecules: A Time-Dependent Density Functional Study Brendan C. Mort and Jochen Autschbach pp 8617–8623 DOI: 10.1021/jp051685y

Joint QTAIM and Hirshfeld Study of the σ and π Charge Distribution and Electron Delocalization in Carbonyl Compounds: A Comparative Study with the Resonance Model Marcos Mandado, Christian Van Alsenoy, and Ricardo A. Mosquera pp 8624–8631 DOI: 10.1021/jp051953s

Structure, Strain, and Degenerate Rearrangement of Tricyclo[2.1.0.01,3]pentasilane and Related Molecules Kunihiro Takeuchi, Daijiro Uemura, and Satoshi Inagaki pp 8632–8636 DOI: 10.1021/jp052777q Supporting Info

Molecular Dynamics Study of Anisotropic Translational and Rotational Diffusion in Liquid Benzene M. Schwartz, D. Duan, and R. J. Berry pp 8637–8641 DOI: 10.1021/jp0530799

Isotopic Self-Exchange Reactions of Water: Evaluation of the Rule of the Geometric Mean in Liquid−Vapor Isotope Partitioning V. B. Polyakov, J. Horita, and D. R. Cole pp 8642–8645 DOI: 10.1021/jp053210c

Dependency of the Delocalized Charge Density and of the Structural Parameters on the Pseudorotational Parameter φ in 1,1-Dicyanocyclopentane Volker Typke and Marwan Dakkouri pp 8646–8652 DOI: 10.1021/jp0520897

Synthesis and Multitopic Complex Formation of a Photochromic Bis(crown ether) Based on Benzobis(thiazole) Yu. V. Fedorov, O. Fedorova, N. Schepel, M. Alfimov, A. M. Turek, and J. Saltiel pp 8653–8660 DOI: 10.1021/jp0515333

Issue 39

Universal and State-Resolved Imaging of Chemical Dynamics Dave Townsend, Wen Li, Suk Kyoung Lee, Richard L. Gross, and Arthur G. Suits pp 8661–8674 DOI: 10.1021/jp0526086

Is There an Anionic Hofmeister Effect on Water Dynamics? Dielectric Spectroscopy of Aqueous Solutions of NaBr, NaI, NaNO3, NaClO4, and NaSCN Wolfgang Wachter, Werner Kunz, and Richard Buchner, Glenn Hefter pp 8675–8683 DOI: 10.1021/jp053299m Supporting Info

The Ring-Opening Reaction of Chromenes: A Photochemical Mode-Dependent Transformation Annapaola Migani, Pier Luigi Gentili, Fabrizia Negri, Massimo Olivucci, Aldo Romani, Gianna Favaro, and Ralph S. Becker pp 8684–8692 DOI: 10.1021/jp052996b Supporting Info

Ultrafast Intermolecular Hydrogen Bond Dynamics in the Excited State of Fluorenone Vaishali Samant, Ajay K. Singh, G. Ramakrishna, Hirendra N. Ghosh, Tapan K. Ghanty, and Dipak K. Palit pp 8693–8704 DOI: 10.1021/jp050848f

Three-State 2‘,7‘-Difluorofluorescein Excited-State Proton Transfer Reactions in Moderately Acidic and Very Acidic Media Angel Orte, Eva M. Talavera, António L. Maçanita, Juan Carlos Orte, and Jose M. Alvarez-Pez pp 8705–8718 DOI: 10.1021/jp051264g Supporting Info

A High-Resolution FT-IR Study of the Fundamental Bands ν7, ν8, and ν18 of Ethene Secondary Ozonide Valdas Sablinskas, Flemming Hegelund, Justinas Ceponkus, Ruta Bariseviciute, Valdemaras Aleksa, and Bengt Nelander pp 8719–8723 DOI: 10.1021/jp051647e

Raman and Theoretical Study of the Solvent Effects on the Sizable Intramolecular Charge Transfer in the Push−Pull 5-(Dimethylamino)-5‘-nitro-2,2‘-bithiophene Enrique Ortí, Pedro M. Viruela, Rafael Viruela, Franz Effenberger, Víctor Hernández, and Juan T. López Navarrete pp 8724–8731 DOI: 10.1021/jp052137n

EPR and ENDOR Study of Radiation-Induced Radical Formation in Purines: Hypoxanthine Hydrochloride Monohydrate Crystals X-irradiated at 10 K Sibel Tokdemir and William H. Nelson pp 8732–8744 DOI: 10.1021/jp052506f Supporting Info

Development of a Biologically Relevant Calcium Phosphate Substrate for Sum Frequency Generation Vibrational Spectroscopy Sarah J. McGall and Paul B. Davies, David J. Neivandt pp 8745–8754 DOI: 10.1021/jp0525742

Stable Copper−Tin Cluster Compositions from High-Temperature Annealing Gary A. Breaux, Damon A. Hillman, Colleen M. Neal, and Martin F. Jarrold pp 8755–8759 DOI: 10.1021/jp0501650

Intercomparison of Simultaneously Obtained Infrared (4.8 μm) and Visible (515−715 nm) Ozone Spectra Using ACE-FTS and MAESTRO Denis G. Dufour, James R. Drummond, C. Thomas McElroy, Clive Midwinter, Peter F. Bernath, Kaley A. Walker, Wayne F. J. Evans, Eldon Puckrin, and Caroline Nowlan pp 8760–8764 DOI: 10.1021/jp052435k

Accurate Global Potential Energy Surface and Reaction Dynamics for the Ground State of HgBr2 Nikolai B. Balabanov, Benjamin C. Shepler, and Kirk A. Peterson pp 8765–8773 DOI: 10.1021/jp053415l

Photodissociation of Azulene at 193 nm: Ab Initio and RRKM Study Yu. A. Dyakov, C.-K. Ni, S. H. Lin, Y. T. Lee, and A. M. Mebel pp 8774–8784 DOI: 10.1021/jp053218m Supporting Info

Enolate Structure and Electron Affinity David A. Walthall, Joel M. Karty, Bettina Römer, Ornella Ursini, and John I. Brauman pp 8785–8793 DOI: 10.1021/jp050024y

Molecular Rotations and Dipole-Bound State Lifetimes David A. Walthall, Joel M. Karty, and John I. Brauman pp 8794–8799 DOI: 10.1021/jp050025q

Theoretical Study of the Mechanism of Hydrogenation of Side-On Coordinated Dinitrogen Activated by Zr Binuclear Complexes ([(η5-C5Me4H)2Zr]2(μ2,η2,η2-N2)) Hideaki Miyachi, Yasuteru Shigeta, and Kimihiko Hirao pp 8800–8808 DOI: 10.1021/jp053308r Supporting Info

Theoretical Studies of the Spectroscopic Properties of [Pt(trpy)CCR]+ (trpy = 2,2‘,6‘,2‘ ‘-Terpyridine; R = H, CH2OH, and C6H5) Xin Zhou, Hong-Xing Zhang, Qing-Jiang Pan, Bao-Hui Xia, and Au-chin Tang pp 8809–8818 DOI: 10.1021/jp0503359 Supporting Info

The Degree of Rotation Independence of Conjugation of S−N Bonds Lijie Wang and Paul G. Mezey pp 8819–8825 DOI: 10.1021/jp052769+

Structural Changes upon Photoexcitation into the Metal-to-Ligand Charge-Transfer State of [Cu(pqx)(PPh3)2]+ Probed by Resonance Raman Spectroscopy and Density Functional Theory Mark R. Waterland, Sarah L. Howell, Keith C. Gordon, and Anthony K. Burrell pp 8826–8833 DOI: 10.1021/jp052954n Supporting Info

Experimental X-ray Charge Density Studies on the Binary Carbonyls Cr(CO)6, Fe(CO)5, and Ni(CO)4 Louis J. Farrugia and Cameron Evans pp 8834–8848 DOI: 10.1021/jp053107n Supporting Info

Photostability via a Sloped Conical Intersection: A CASSCF and RASSCF Study of Pyracylene Martial Boggio-Pasqua, Michael A. Robb, and Michael J. Bearpark pp 8849–8856 DOI: 10.1021/jp053354r Supporting Info

[Mo2(CN)11]:5- A Detailed Description of Ligand-Field Spectra and Magnetic Properties by First-Principles Calculations Marc F. A. Hendrickx, S. Clima, L. F. Chibotaru, and A. Ceulemans pp 8857–8864 DOI: 10.1021/jp0509257

Comparative Investigation on Non-IPR C68 and IPR C78 Fullerenes Encaging Sc3N Molecules Sung Soo Park, Dan Liu, and Frank Hagelberg pp 8865–8873 DOI: 10.1021/jp0516339

Theoretical Study of Chloropyrroles as Monomers for New Conductive Polymers Abdollah Omrani and Hassan Sabzyan pp 8874–8879 DOI: 10.1021/jp0518310

Koopmans-like Approximation in the Kohn−Sham Method and the Impact of the Frozen Core Approximation on the Computation of the Reactivity Parameters of the Density Functional Theory Rubicelia Vargas, Jorge Garza, and Andrés Cedillo pp 8880–8892 DOI: 10.1021/jp052111w

Cation [M = H+, Li+, Na+, K+, Ca2+, Mg2+, NH4+, and NMe4+] Interactions with the Aromatic Motifs of Naturally Occurring Amino Acids: A Theoretical Study A. Srinivas Reddy and G. Narahari Sastry pp 8893–8903 DOI: 10.1021/jp0525179 Supporting Info

Ab Initio Study of 2,4-Substituted Azolidines. II. Amino−Imino Tautomerism of 2-Aminothiazolidine-4-one and 4-Aminothiazolidine-2-one in Water Solution Venelin Enchev, Nadezhda Markova, and Silvia Angelova pp 8904–8913 DOI: 10.1021/jp052560w

Theoretical Study of the Heptamethylbenzenium Ion. Intramolecular Isomerizations and C2, C3, C4 Alkene Elimination Bjørnar Arstad, Stein Kolboe, and Ole Swang pp 8914–8922 DOI: 10.1021/jp058166f Supporting Info

Computation of the Hardness and the Problem of Negative Electron Affinities in Density Functional Theory David J. Tozer and Frank De Proft pp 8923–8929 DOI: 10.1021/jp053504y

Strongly Blue-Shifted C−H Stretches: Interaction of Formaldehyde with Hydrogen Fluoride Clusters Alfred Karpfen and Eugene S. Kryachko pp 8930–8937 DOI: 10.1021/jp050408o

Formation of Para-Substituted Triphenylboroxines: A Computational Study Jeremy Kua and Peter M. Iovine pp 8938–8943 DOI: 10.1021/jp053525s Supporting Info

Simulated Speed Distributions for Effusing Gases in the Transition Region Phillip G. Wahlbeck pp 8944–8949 DOI: 10.1021/jp052043d

Theoretical Study of a New Group of Corrosion Inhibitors B. Gómez, N. V. Likhanova, M. A. Domínguez Aguilar, O. Olivares, J. M. Hallen, and J. M. Martínez-Magadán pp 8950–8957 DOI: 10.1021/jp052188k

Issue 40

Determination of the Equilibrium Structure of the Charge-transfer State of (p-Cyanophenyl)pentamethyldisilane by Means of Transient Infrared Spectroscopy Haruki Ishikawa, Masuyuki Sugiyama, Ippei Baba, Wataru Setaka, Mitsuo Kira, and Naohiko Mikami pp 8959–8961 DOI: 10.1021/jp054117r Supporting Info

Sequential Merocyanine Product Isomerization Following Femtosecond UV Excitation of a Spiropyran Ann-Kathrin Holm, Omar F. Mohammed, Matteo Rini, Emad Mukhtar, Erik T. J. Nibbering, and Henk Fidder pp 8962–8968 DOI: 10.1021/jp053543+

Ultrafast Dynamics of the Azobenzene−Coumarin Complex: Investigation of Cooling Dynamics Measured by an Integrated Molecular Thermometer Suresh Velate, Evgeny O. Danilov, and Michael A. J. Rodgers pp 8969–8975 DOI: 10.1021/jp052501i

Evidence of Conformational Equilibrium of 1-Ethyl-3-methylimidazolium in Its Ionic Liquid Salts: Raman Spectroscopic Study and Quantum Chemical Calculations Yasuhiro Umebayashi, Takao Fujimori, Tetsuya Sukizaki, Mitsunori Asada, Kenta Fujii, Ryo Kanzaki, and Shin-ichi Ishiguro pp 8976–8982 DOI: 10.1021/jp053476j Supporting Info

Imaging the Reaction Dynamics of OH + CD4. 2. Translational Energy Dependencies Bailin Zhang, Weicheng Shiu, and Kopin Liu pp 8983–8988 DOI: 10.1021/jp0536605

Imaging the Reaction Dynamics of OH + CD4. 3. Isotope Effects Bailin Zhang, Weicheng Shiu, and Kopin Liu pp 8989–8993 DOI: 10.1021/jp053661x

Laser-Induced Incandescence Study on the Metal Aerosol Particles as the Effect of the Surrounding Gas Medium Yoshinori Murakami, Tsuyoshi Sugatani, and Yoshio Nosaka pp 8994–9000 DOI: 10.1021/jp058044n

Infrared Spectroscopic and Density Functional Theory Studies on the Reactions of Cadmium Atoms with Carbon Monoxide in Solid Argon Ling Jiang and Qiang Xu pp 9001–9005 DOI: 10.1021/jp0534535

Intervalence-Resonant Raman Spectroscopy of Strongly Coupled Mixed-Valence Cluster Dimers of Ruthenium Reginaldo C. Rocha, Mac G. Brown, Casey H. Londergan, J. Catherine Salsman, Clifford P. Kubiak, and Andrew P. Shreve pp 9006–9012 DOI: 10.1021/jp051482+ Supporting Info

Infrared Spectra of M(OH)1,2,4 (M = Pb, Sn) in Solid Argon Xuefeng Wang and Lester Andrews pp 9013–9020 DOI: 10.1021/jp053420p

Matrix Infrared Spectra and Density Functional Theory Calculations of Molybdenum Hydrides Xuefeng Wang and Lester Andrews pp 9021–9027 DOI: 10.1021/jp053591u

Diffuse Reflectance FTIR Study of the Interaction of Alumina Surfaces with Ozone and Water Vapor John M. Roscoe, Jonathan P. D. Abbatt pp 9028–9034 DOI: 10.1021/jp050766r

Especially Significant New Component of N2O Quantum Yield in the UV Photolysis of O3 in Air Sheo S. Prasad pp 9035–9043 DOI: 10.1021/jp058114q

Thermochemical and Kinetic Analyses on Oxidation of Isobutenyl Radical and 2-Hydroperoxymethyl-2-propenyl Radical X. L. Zheng, H. Y. Sun, and C. K. Law pp 9044–9053 DOI: 10.1021/jp058116a Supporting Info

Computational Study on the Mechanism and Rate Constant for the C6H5 + C6H5NO Reaction Z. F. Xu and M. C. Lin pp 9054–9060 DOI: 10.1021/jp0522157

Atmospheric Chemistry of CH3CHF2 (HFC-152a): Kinetics, Mechanisms, and Products of Cl Atom- and OH Radical-Initiated Oxidation in the Presence and Absence of NOx Fumikazu Taketani, Tomoki Nakayama, Kenshi Takahashi, and Yutaka Matsumi, Michael D. Hurley and Timothy J. Wallington, Anne Toft, M. P. Sulbaek Andersen pp 9061–9069 DOI: 10.1021/jp052270f

Mechanistic Evaluation of Arsenite Oxidation in TiO2 Assisted Photocatalysis Tielian Xu, Prashant V. Kamat, and Kevin E. O'Shea pp 9070–9075 DOI: 10.1021/jp054021x

Intramolecular Hydrogen Bonding in Disubstituted Ethanes. A Comparison of NH···O- and OH···O- Hydrogen Bonding through Conformational Analysis of 4-Amino-4-oxobutanoate (succinamate) and Monohydrogen 1,4-Butanoate (monohydrogen succinate) Anions Mark S. Rudner, Senka Jeremic, Krag A. Petterson, David R. Kent, IV, Katherine A. Brown, Michael D. Drake, William A. Goddard, III, and John D. Roberts pp 9076–9082 DOI: 10.1021/jp052925c

Intramolecular Hydrogen Bonding in Disubstituted Ethanes: General Considerations and Methodology in Quantum Mechanical Calculations of the Conformational Equilibria of Succinamate Monoanion Mark S. Rudner, David R. Kent, IV, William A. Goddard, III, and John D. Roberts pp 9083–9088 DOI: 10.1021/jp052953v

Density Functional Theoretical Study of a Series of Binary Azides M(N3)n (n = 3, 4) Qian Shu Li and Hong Xia Duan pp 9089–9094 DOI: 10.1021/jp052726t

Nonlinear Optical Properties of Zwitterionic Merocyanine Aggregates: Role of Intermolecular Interaction and Solvent Polarity Zuhail Sainudeen and Paresh Chandra Ray pp 9095–9103 DOI: 10.1021/jp052820+

First Principles Study on the Solvation and Structure of C2O42-(H2O)n, n = 6−12 Bing Gao and Zhi-feng Liu pp 9104–9111 DOI: 10.1021/jp052968t

Ab Initio and Variational Transition State Approach to β-C3N4 Formation: Kinetics for the Reaction of CH3NH2 with H Qingzhu Zhang, R. Q. Zhang, K. S. Chan, and I. Bello pp 9112–9117 DOI: 10.1021/jp0531661

Calculations on the Group 15 Intraring Substituted Benzenes (Pyridine to Bismin Series) and Their Datively Bonded Oxides and Sulfides David S. Shobe pp 9118–9122 DOI: 10.1021/jp046733d Supporting Info

DFT and ab Initio Dual-Level Direct Dynamics Studies on the Reactions of Fluorine Atom with HOCl and HOBr Li Wang, Jing-yao Liu, Ze-sheng Li, and Chia-chung Sun pp 9123–9128 DOI: 10.1021/jp050916y

Influence of H2 on the Gas-Phase Decomposition of Formic Acid: A Theoretical Study Shao-Wen Hu, Xiang-Yun Wang, Tai-Wei Chu, and Xin-Qi Liu pp 9129–9140 DOI: 10.1021/jp051973u Supporting Info

Density Functional Theory Study of the Hydrogen Bond Interaction between Lactones, Lactams, and Methanol A. El Firdoussi, M. Esseffar, W. Bouab, J.-L. M. Abboud, O. Mó, M. Yáñez, and M. F. Ruasse pp 9141–9148 DOI: 10.1021/jp052396c Supporting Info

F-Loss and H-Loss Dissociations in Low-Lying Electronic States of the CH3F+ Ion Studied Using Multiconfiguration Second-Order Perturbation Theory Hong-Wei Xi, Ming-Bao Huang, Bo-Zhen Chen, and Wen-Zuo Li pp 9149–9155 DOI: 10.1021/jp0524835

Structures and Thermochemistry of Calcium-Containing Molecules Naomi L. Haworth, Michael B. Sullivan, Angela K. Wilson, Jan M. L. Martin, and Leo Radom pp 9156–9168 DOI: 10.1021/jp052889h Supporting Info

G3(MP2) Enthalpies of Hydrogenation, Isomerization, and Formation of Extended Linear Polyacetylenes Donald W. Rogers, Andreas A. Zavitsas, and Nikita Matsunaga pp 9169–9173 DOI: 10.1021/jp0534129 Supporting Info

Theoretical Study of the Benzene Excimer Using Time-Dependent Density Functional Theory Jay C. Amicangelo pp 9174–9182 DOI: 10.1021/jp053445o Supporting Info

Unrestricted Perfect Pairing: The Simplest Wave-Function-Based Model Chemistry beyond Mean Field Gregory J. O. Beran, Brian Austin, Alex Sodt, and Martin Head-Gordon pp 9183–9192 DOI: 10.1021/jp053780c

Issue 41

Spectroscopic Evidence for the Existence of the CF3OSO3 Radical Stefan von Ahsen, Joseph S. Francisco pp 9193–9195 DOI: 10.1021/jp054956d Supporting Info

Toward an Accurate and Efficient Semiclassical Surface Hopping Procedure for Nonadiabatic Problems Michael F. Herman pp 9196–9205 DOI: 10.1021/jp052652l

Nanosecond Time-Resolved Infrared Studies of Visnagin and Khellin Triplets and Radical Ions Hannan Fersi and Matthew S. Platz pp 9206–9212 DOI: 10.1021/jp052812t Supporting Info

Threshold Behavior in Electron-Transfer Collisions between Rubidium Atoms and C2F5Cl or C2F5I Molecules Beike Jia, Sean Harris, Larry L. Lewis, Jiping Zhan, and Philip R. Brooks pp 9213–9219 DOI: 10.1021/jp053460t

DFT Study of Structure and Binding Energies of Fe−Corannulene Complex Anil K. Kandalam, B. K. Rao, and P. Jena pp 9220–9225 DOI: 10.1021/jp052635w

State-to-State Reaction Dynamics of CH3I Photodissociation at 304 nm Guosheng Li, Yun Kyung Shin, and Hyun Jin Hwang pp 9226–9231 DOI: 10.1021/jp054421k

Laser-Induced Fluorescence Spectra of 4-Methylcyclohexoxy Radical and Perdeuterated Cyclohexoxy Radical and Direct Kinetic Studies of Their Reactions with O2 Lei Zhang, Karen M. Callahan, Dean Derbyshire, and Theodore S. Dibble pp 9232–9240 DOI: 10.1021/jp051595t Supporting Info

Reactions of Aliphatic Thiyl Radicals in the Solid State: Photoisomerization of trans-4,5-Dihydroxy-1,2-dithiacyclohexane and Oxidation of Dithiothreitol Lorena B. Barrón, Kenneth C. Waterman, Thomas J. Offerdahl, Eric Munson, and Christian Schöneich pp 9241–9248 DOI: 10.1021/jp052011q

First Principles Investigation of the Electronic Structure of the Iron Carbide Cation, FeC+ Demeter Tzeli and Aristides Mavridis pp 9249–9258 DOI: 10.1021/jp040765j

Conformations of Trimethoxymethylsilane: Matrix Isolation Infrared and Ab Initio Studies V. Kavitha, K. Sundararajan, and K. S. Viswanathan pp 9259–9264 DOI: 10.1021/jp0520594 Supporting Info

Hollow Cages versus Space-Filling Structures for Medium-Sized Gold Clusters: The Spherical Aromaticity of the Au50 Cage Jinlan Wang and Julius Jellinek, Jijun Zhao, Zhongfang Chen, R. Bruce King, and Paul von Ragué Schleyer pp 9265–9269 DOI: 10.1021/jp052414q

Rare Gas Effects on Hyperfine Coupling Constants of BO, AlO, and GaO Friedrich Grein pp 9270–9278 DOI: 10.1021/jp052908n

The Influence of Microhydration on the Ionization Energy Thresholds of Uracil and Thymine David M. Close, Carlos E. Crespo-Hernández, Leonid Gorb and Jerzy Leszczynski pp 9279–9283 DOI: 10.1021/jp053235b

Mechanisms of Difluoroethylene Ozonolysis: A Density Functional Theory Study Qian Shu Li, Jing Yang, and Shaowen Zhang pp 9284–9291 DOI: 10.1021/jp050906x Supporting Info

Magnetic Couplings in Vanadium Aromatic Sandwich Complexes and Their Crystals by Using DFT Methods Hong Seok Kang pp 9292–9298 DOI: 10.1021/jp0524577

A Systematic Computational Study of the Reactions of HO2 with RO2: The HO2 + CH2ClO2, CHCl2O2, and CCl3O2 Reactions Hua Hou, Lizhi Deng, Jicun Li, and Baoshan Wang pp 9299–9309 DOI: 10.1021/jp052718c

Competitive Diels−Alder Reactions: Cyclopentadiene and Phospholes with Butadiene T. C. Dinadayalane, G. Gayatri, G. Narahari Sastry, and Jerzy Leszczynski pp 9310–9323 DOI: 10.1021/jp0532519 Supporting Info

Investigation into the Valence Electronic Structure of Norbornene Using Electron Momentum Spectroscopy, Green's Function, and Density Functional Theories S. Knippenberg, K. L. Nixon, H. Mackenzie-Ross, M. J. Brunger, F. Wang, M. S. Deleuze, J.-P. François, and D. A. Winkler pp 9324–9340 DOI: 10.1021/jp058158z

Approximate Additivity of Anion−π Interactions: An Ab Initio Study on Anion−π, Anion−π2 and Anion−π3 Complexes Carolina Garau, David Quiñonero, Antonio Frontera, Pablo Ballester, Antoni Costa, and Pere M. Deyà pp 9341–9345 DOI: 10.1021/jp053380p

Aromatic Amines: A Comparison of Electron-Donor Strengths Ohyun Kwon, Stephen Barlow, Susan A. Odom, Luca Beverina, Natalie J. Thompson, Egbert Zojer, Jean-Luc Brédas, and Seth R. Marder pp 9346–9352 DOI: 10.1021/jp054334s Supporting Info

SN2-like Reaction in Hydrogen-Bonded Complexes: A Theoretical Study Weizhou Wang, Yu Zhang, and Kaixun Huang pp 9353–9355 DOI: 10.1021/jp054717q Supporting Info

Thermochromism of Metal Ion Complexes of Semiquinone Radical Anions. Control of Equilibria between Diamagnetic and Paramagnetic Species by Lewis Acids Junpei Yuasa, Tomoyoshi Suenobu, and Shunichi Fukuzumi pp 9356–9362 DOI: 10.1021/jp053616p Supporting Info

Concerted Effects of Substituents in the Reaction of •OH Radicals with Aromatics: The Cresols Guadalupe Albarran and Robert H. Schuler pp 9363–9370 DOI: 10.1021/jp0539876 Supporting Info

Chemical Reaction Studies in CH4/Ar and CH4/N2 Gas Mixtures of a Dielectric Barrier Discharge Abhijit Majumdar, Jürgen F. Behnke, and Rainer Hippler, Konstantin Matyash and Ralf Schneider pp 9371–9377 DOI: 10.1021/jp053588a

Femtosecond Transient Absorption Anisotropy Study on [Ru(bpy)3]2 + and [Ru(bpy)(py)4]2 +. Ultrafast Interligand Randomization of the MLCT State S. Wallin, J. Davidsson, J. Modin, and L. Hammarström: p 9378 DOI: 10.1021/jp054777w

Issue 42

Quantum Effects in an Exoergic, Barrierless Reaction at High Collision Energies Rocco Martinazzo and Gian Franco Tantardini pp 9379–9383 DOI: 10.1021/jp053820c

On the Origin of the Ultrafast Internal Conversion of Electronically Excited Pyrimidine Bases Marek Z. Zgierski and Serguei Patchkovskii, Takashige Fujiwara and Edward C. Lim pp 9384–9387 DOI: 10.1021/jp054158n

Physical Properties and Intermolecular Dynamics of an Ionic Liquid Compared with Its Isoelectronic Neutral Binary Solution Hideaki Shirota and Edward W. Castner, Jr. pp 9388–9392 DOI: 10.1021/jp054664c Supporting Info

Hydrated Electron Yields in the Heavy Ion Radiolysis of Water Jay A. LaVerne, Igor Štefanić, and Simon M. Pimblott pp 9393–9401 DOI: 10.1021/jp0530303

Low-Temperature Rotational Relaxation of CO in Self-Collisions and in Collisions with Ne and He G. A. Amaral, F. J. Aoiz, L. Bañares, J. Barr, V. J. Herrero, B. Martínez-Haya, M. Menéndez, G. A. Pino, I. Tanarro, I. Torres, and J. E. Verdasco pp 9402–9413 DOI: 10.1021/jp051766u

Effects of Polarization of 1.4 μm Femtosecond Laser Pulses on the Formation and Fragmentation of Naphthalene Molecular Ions Compared at the Same Effective Ionization Intensity Tomoyuki Yatsuhashi and Nobuaki Nakashima pp 9414–9418 DOI: 10.1021/jp053868q

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3 (X = Cl, I) Complex M. Kołaski, Han Myoung Lee, Chaeho Pak, M. Dupuis, and Kwang S. Kim pp 9419–9423 DOI: 10.1021/jp0512816

Electric Field Fluctuations Drive Vibrational Dephasing in Water Joel D. Eaves and Andrei Tokmakoff, Phillip L. Geissler pp 9424–9436 DOI: 10.1021/jp051364m

Ring Closure Dynamics of BTE-Based Photochromic Switches: Perfluoro- versus Perhydrocyclopentene Derivatives P. R. Hania, A. Pugzlys, L. N. Lucas, J. J. D. de Jong, B. L. Feringa, J. H. van Esch, H. T. Jonkman, and K. Duppen pp 9437–9442 DOI: 10.1021/jp053386e

Asymmetric Indolylmaleimide Derivatives and Their Complexation with Zinc(II)−Cyclen Başak Kükrer Kaletaş, Hem C. Joshi, Gert van der Zwan, Marianna Fanti, Francesco Zerbetto, Kees Goubitz, Luisa De Cola, Burkhard König, and René M. Williams pp 9443–9455 DOI: 10.1021/jp054651z Supporting Info

Rotationally Resolved Electronic Spectra of 1,2-Dimethoxybenzene and the 1,2-Dimethoxybenzene−Water Complex John T. Yi, Jason W. Ribblett, and David W. Pratt pp 9456–9464 DOI: 10.1021/jp053254l

Photoinduced Ethane Formation from Reaction of Ethene with Matrix-Isolated Ti, V, or Nb Atoms Matthew G. K. Thompson and J. Mark Parnis pp 9465–9470 DOI: 10.1021/jp0447542

Electronic and Infrared Spectroscopy of [Benzene−(Methanol)n]+ (n = 1−6) Satoko Enomoto, Mitsuhiko Miyazaki, Asuka Fujii, and Naohiko Mikami pp 9471–9480 DOI: 10.1021/jp052252y

Site-Specific H/D Exchange of p-Methoxyphenol Studied by Resonant Two-Photon Ionization and Mass-Analyzed Threshold Ionization Spectroscopy L. W. Yuan, C. Li, and W. B. Tzeng pp 9481–9487 DOI: 10.1021/jp052850c

Structural and Conformational Properties of 1,1,1-Trifluoro-2-propanol Investigated by Microwave Spectroscopy and Quantum Chemical Calculations Harald Møllendal pp 9488–9493 DOI: 10.1021/jp052905a Supporting Info

Transition State Spectroscopy of the Photoinduced Ca + CH3F Reaction. 1. A Cluster Isolated Chemical Reaction Study M.-A. Gaveau, E. Gloaguen, P.-R. Fournier, and J.-M. Mestdagh pp 9494–9498 DOI: 10.1021/jp053128h

Observation of the π···H Hydrogen-Bonded Ternary Complex, (C2H4)2H2O, Using Matrix Isolation Infrared Spectroscopy Matthew G. K. Thompson, Errol G. Lewars, and J. Mark Parnis pp 9499–9506 DOI: 10.1021/jp053495t

Interplay of One- and Two-Step Channels in Electrovibrational Two-Photon Absorption S. Polyutov, I. Minkov, F. Gel'mukhanov, and H. Ågren pp 9507–9513 DOI: 10.1021/jp0536100

Matrix Isolation Infrared Spectroscopic and Theoretical Studies on the Reactions of Niobium and Tantalum Mono- and Dioxides with Methane Guanjun Wang, Sixue Lai, Mohua Chen, and Mingfei Zhou pp 9514–9520 DOI: 10.1021/jp053666u

Experimental Strategy for Characterization of Essential Dynamical Variables in Oscillatory Systems: Effect of Double-Layer Capacitance on the Stability of Electrochemical Oscillators István Z. Kiss, Zoltán Kazsu, and Vilmos Gáspár pp 9521–9527 DOI: 10.1021/jp053656t

Radiolytic Transformations of Chlorinated Phenols and Chlorinated Phenoxyacetic Acids Julie Peller and Prashant V. Kamat pp 9528–9535 DOI: 10.1021/jp053001s

Simple Ethers as Models of Sugar Molecules in Calculations of Vertical Excitation Energies of DNA and RNA Nucleosides Saman Alavi pp 9536–9541 DOI: 10.1021/jp052238l

Activation Energies of Pericyclic Reactions: Performance of DFT, MP2, and CBS-QB3 Methods for the Prediction of Activation Barriers and Reaction Energetics of 1,3-Dipolar Cycloadditions, and Revised Activation Enthalpies for a Standard Set of Hydrocarbon Pericyclic Reactions Daniel H. Ess and K. N. Houk pp 9542–9553 DOI: 10.1021/jp052504v Supporting Info

The Hydrogen Bonding Properties of Cytosine: A Computational Study of Cytosine Complexed with Hydrogen Fluoride, Water, and Ammonia Ken C. Hunter, Lesley R. Rutledge, and Stacey D. Wetmore pp 9554–9562 DOI: 10.1021/jp0527709 Supporting Info

Water Clusters on Graphite: Methodology for Quantum Chemical A Priori Prediction of Reaction Rate Constants S. Xu, S. Irle, D. G. Musaev, and M. C. Lin pp 9563–9572 DOI: 10.1021/jp053234j Supporting Info

Chiral Discrimination in Lithium Complexes of Bis(5H-pyrroles) and Bis(oxazolines) Ibon Alkorta, Oscar Picazo, and José Elguero pp 9573–9577 DOI: 10.1021/jp053331c

A Simplified Eigenvector-Following Technique for Locating Transition Points in an Energy Landscape John C. Mauro, Roger J. Loucks, Jitendra Balakrishnan pp 9578–9583 DOI: 10.1021/jp053581t

Competition between van der Waals and Hydrogen Bonding Interactions: Structure of the trans-1-Naphthol/N2 Cluster Sotiris S. Xantheas, Wolfgang Roth, and Ingo Fischer pp 9584–9589 DOI: 10.1021/jp053708e

Stability and Reactivity of All-Metal Aromatic and Antiaromatic Systems in Light of the Principles of Maximum Hardness and Minimum Polarizability P. K. Chattaraj, D. R. Roy, M. Elango, and V. Subramanian pp 9590–9597 DOI: 10.1021/jp0540196

Solvent Effects on Peroxynitrite Structure and Properties from QM/MM Simulations Mariano C. González Lebrero, Laura L. Perissinotti, and Darío A. Estrin pp 9598–9604 DOI: 10.1021/jp054224l Supporting Info

Spectroscopic and Theoretical Evidence for the Elusive Intermediate of the Photoinitiated and Thermal Rearrangements of Photochromic Spiropyrans Vladimir I. Minkin, Anatoly V. Metelitsa, Igor V. Dorogan, Boris S. Lukyanov, Serguei O. Besugliy, and Jean-Claude Micheau pp 9605–9616 DOI: 10.1021/jp050552+ Supporting Info

Rules for Generating Conformers and Their Relative Energies in n-Alkanes with a Heteroelement O or S: Ethers and Alcohols, or Sulfides and Thiols P. Vansteenkiste, E. Pauwels, V. Van Speybroeck, and M. Waroquier pp 9617–9626 DOI: 10.1021/jp051910b Supporting Info

Theoretical Study on the Small Clusters of LiH, NaH, BeH2, and MgH2 Yung-Lung Chen, Chun-Huei Huang and Wei-Ping Hu pp 9627–9636 DOI: 10.1021/jp051978r Supporting Info

Tailoring Transition Metal Complexes for Nonlinear Optics Applications. 2. A Theoretical Investigation of the Second-Order Nonlinear Optical Properties of M(CO)5L Complexes (M = Cr, W; L = Py, PyCHO, Pyz, PyzBF3, BPE, BPEBF3) Maurizio Bruschi, Piercarlo Fantucci, and Maddalena Pizzotti pp 9637–9645 DOI: 10.1021/jp052569y

1,4- vs 1,3-Prototropic Mechanism for Intramolecular Double Proton Transfer Reaction in Monothiooxalic Acid. Theoretical Investigation of Potential Energy Surface Christophe Raynaud, Jean-Pierre Daudey, Laurent Maron, and Franck Jolibois pp 9646–9652 DOI: 10.1021/jp052782u Supporting Info

A Theoretical Study of the Mechanism of the Water-Catalyzed HCl Elimination Reactions of CHXCl(OH) (X = H, Cl) and HClCO in the Gas Phase and in Aqueous Solution David Lee Phillips, Cunyuan Zhao, and Dongqi Wang pp 9653–9673 DOI: 10.1021/jp053015y Supporting Info

Testing the Three Step Excited State Proton Transfer Model by the Effect of an Excess Proton Rinat Gepshtein, Pavel Leiderman, Liat Genosar, and Dan Huppert pp 9674–9684 DOI: 10.1021/jp053479w

Oxidative Addition of the Fluoromethane C−F Bond to Pd. An ab Initio Benchmark and DFT Validation Study G. Theodoor de Jong and F. Matthias Bickelhaupt pp 9685–9699 DOI: 10.1021/jp053587i Supporting Info

Energetics of Hydroxybenzoic Acids and of the Corresponding Carboxyphenoxyl Radicals. Intramolecular Hydrogen Bonding in 2-Hydroxybenzoic Acid Susana S. Pinto and Hermínio P. Diogo, Rita C. Guedes and Benedito J. Costa Cabral, Manuel E. Minas da Piedade and José A. Martinho Simões pp 9700–9708 DOI: 10.1021/jp054220g Supporting Info

Issue 43

Poly(trifluoromethyl)fullerene Radical Anions. An ESR/Vis−NIR Spectroelectrochemical Study of C60F2,4 and C60(CF3)2,10 Alexey A. Popov, Ján Tarábek, Ivan E. Kareev, Sergey F. Lebedkin, Steven H. Strauss, Olga V. Boltalina, and Lothar Dunsch pp 9709–9711 DOI: 10.1021/jp0550006 Supporting Info

Transmission of Vibronic Signals in Molecular Circuits Jorge M. Seminario, Liuming Yan, and Yuefei Ma pp 9712–9715 DOI: 10.1021/jp054995p

Fluorescence Anisotropy Decay and Solvation Dynamics in a Nanocavity: Coumarin 153 in Methyl β-Cyclodextrins Pratik Sen, Durba Roy, Sudip Kumar Mondal, Kalyanasis Sahu, Subhadip Ghosh, and Kankan Bhattacharyya pp 9716–9722 DOI: 10.1021/jp051607a

Fluorinated Fullerenes: Sources of Donor−Acceptor Dyads with [18]Trannulene Acceptors for Energy- and Electron-Transfer Reactions Dirk M. Guldi, Massimo Marcaccio, Francesco Paolucci, Demis Paolucci, Jeff Ramey, Roger Taylor, and Glenn A. Burley pp 9723–9730 DOI: 10.1021/jp053295h Supporting Info

Enhancement of the Large Stokes-Shifted Fluorescence Emission from the 2-(2‘-Hydroxyphenyl)benzoxazole Core in a Dendrimer Asuka Ohshima, Atsuya Momotake, Ritsuko Nagahata, and Tatsuo Arai pp 9731–9736 DOI: 10.1021/jp053702p

Vibrational and Electronic Absorption Spectroscopy of Dibenzo[b,def]chrysene and Its Ions Haiyan Wang, Jan Szczepanski, So Hirata, and Martin Vala pp 9737–9746 DOI: 10.1021/jp0527960

Electrostatic DFT Map for the Complete Vibrational Amide Band of NMA Tomoyuki Hayashi, Wei Zhuang, and Shaul Mukamel pp 9747–9759 DOI: 10.1021/jp052324l Supporting Info

Excited States of Phosphorescent Platinum(II) Complexes Containing NCN-Coordinating Tridentate Ligands: Spectroscopic Investigations and Time-Dependent Density Functional Theory Calculations Wataru Sotoyama, Tasuku Satoh, Hiroyuki Sato, Azuma Matsuura, and Norio Sawatari pp 9760–9766 DOI: 10.1021/jp053366c

Dependence of the Two-Photon Absorption Cross Section on the Conjugation of the Phenylacetylene Linker in Dipolar Donor−Bridge−Acceptor Chromophores Soohyun Lee, K. R. Justin Thomas, S. Thayumanavan, and Christopher J. Bardeen pp 9767–9774 DOI: 10.1021/jp053864l

Stabilization of Excess Charge in Isolated Adenosine 5‘-Triphosphate and Adenosine 5‘-Diphosphate Multiply and Singly Charged Anions Ruth M. Burke, Julie K. Pearce, William E. Boxford, Angelika Bruckmann, and Caroline E. H. Dessent pp 9775–9785 DOI: 10.1021/jp052937y Supporting Info

Experimental and Theoretical Studies of the C2F4 + O Reaction: Nonadiabatic Reaction Mechanism Thanh Lam Nguyen, Bart Dils, Shaun Avondale Carl, Luc Vereecken, and Jozef Peeters pp 9786–9794 DOI: 10.1021/jp053585y Supporting Info

Local and Global Uncertainty Analyses of a Methane Flame Model Judit Zádor, István Gy. Zsély, and Tamás Turányi, Marco Ratto, Stefano Tarantola, and Andrea Saltelli pp 9795–9807 DOI: 10.1021/jp053270i

Catalytic Activity of MCM-48-, SBA-15-, MCF-, and MSU-Type Mesoporous Silicas Modified with Fe3+ Species in the Oxidative Dehydrogenation of Ethylbenzene in the Presence of N2O Piotr Kuśtrowski, Lucjan Chmielarz, Janusz Surman, Ewa Bidzińska, Roman Dziembaj, Pegie Cool, and Etienne F. Vansant pp 9808–9815 DOI: 10.1021/jp0535442 Supporting Info

Atmospheric Chemistry of CF3CH2CH2OH: Kinetics, Mechanisms and Products of Cl Atom and OH Radical Initiated Oxidation in the Presence and Absence of NOX Michael D. Hurley, Jessica A. Misner, James C. Ball, and Timothy J. Wallington, D. A. Ellis, J. W. Martin, and S. A. Mabury, M. P. Sulbaek Andersen pp 9816–9826 DOI: 10.1021/jp0535902

Orthogonene Redux: A Nearly Orthogonal Alkene Predicted to Exhibit Considerable Stability. A Computational Study Errol G. Lewars pp 9827–9830 DOI: 10.1021/jp0478108 Supporting Info

Importance of Properties of the Lowest and Higher Singlet Excited States on the Resonant Two-Photon Ionization of Stilbene and Substituted Stilbenes Using Two-Color Two-Lasers Michihiro Hara, Shingo Samori, Xichen Cai, Mamoru Fujitsuka, and Tetsuro Majima pp 9831–9835 DOI: 10.1021/jp0506437 Supporting Info

Stabilities of the C−H···O Bonded Complexes of the Haloforms HCClnF3-n (n = 0−3) with Dimethyl Ether, Oxirane, and Acetone: An Experimental and Theoretical Study Sofie N. Delanoye, Wouter A. Herrebout, and Benjamin J. van der Veken pp 9836–9843 DOI: 10.1021/jp051476d

Theoretical Studies on the Structure of Hydration in Perfluorinated Lithium Salt Membranes Hidekazu Watanabe and Kenta Ooi pp 9844–9855 DOI: 10.1021/jp050410f

Exciton Localization in a Pt−Acetylide Complex Enrique R. Batista and Richard L. Martin pp 9856–9859 DOI: 10.1021/jp053139a

Bimetallic Clusters Pt6Au: Geometric and Electronic Structures within Density Functional Theory Wei Quan Tian, Maofa Ge, Fenglong Gu, and Yuriko Aoki pp 9860–9866 DOI: 10.1021/jp053961e Supporting Info

Theoretical Study on Electronic and Spin Structures of [Fe2S2]2+,+ Cluster: Reference Interaction Site Model Self-Consistent Field (RISM-SCF) and Multireference Second-Order Møller−Plesset Perturbation Theory (MRMP) Approach Masahiro Higashi and Shigeki Kato pp 9867–9874 DOI: 10.1021/jp0581429

Structures and Kinetic Stabilities of the Possible Complexes of Mononuclear Ni and (N2)x (x = 1−4) Jun Guan and Qianshu Li pp 9875–9881 DOI: 10.1021/jp0525944

The Importance of the External Potential on Group Electronegativity Tom Leyssens, Paul Geerlings, and Daniel Peeters pp 9882–9889 DOI: 10.1021/jp053068f

Simplex Optimization of Generalized Topological Index (GTI−Simplex): A Unified Approach to Optimize QSPR Models Adelio R. Matamala and Ernesto Estrada pp 9890–9895 DOI: 10.1021/jp053408x

Hydrogen Atom Mediated Stone−Wales Rearrangement of Pyracyclene: A Model for Annealing in Fullerene Formation Mark R. Nimlos, Jonathan Filley and J. Thomas McKinnon pp 9896–9903 DOI: 10.1021/jp053441j Supporting Info

Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders Eduard Matito, Jordi Poater, Miquel Solà, Miquel Duran, and Pedro Salvador pp 9904–9910 DOI: 10.1021/jp0538464

Issue 44

Spin Dynamics of the Radical Pair in a Low Magnetic Field Studied by the Transient Absorption Detected Magnetic Field Effect on the Reaction Yield and Switched External Magnetic Field Toshiaki Suzuki, Tomoaki Miura, Kiminori Maeda, and Tatsuo Arai pp 9911–9918 DOI: 10.1021/jp053989q

Anharmonic Vibrational Properties of Explosives from Temperature-Dependent Raman Shawn D. McGrane, Jeffrey Barber, and Jason Quenneville pp 9919–9927 DOI: 10.1021/jp0523219

Studies on Adsorption of 5-Amino Tetrazole on Silver Nanoparticles by SERS and DFT Calculations S. Thomas, N. Biswas, S. Venkateswaran, S. Kapoor, S. Naumov, and T. Mukherjee pp 9928–9934 DOI: 10.1021/jp0537512

Structural and Vibrational Properties of Tetraoxaporphyrin Dication, the Oxygen Analogue of Porphyrin, and of Isoelectronic Diprotonated Porphyrin Ivana Jelovica, Laura Moroni, Cristina Gellini, and Pier Remigio Salvi, Nada Orlić pp 9935–9944 DOI: 10.1021/jp052872z

Raman, Surface Enhanced Raman Spectroscopy, and DFT Calculations: A Powerful Approach for the Identification and Characterization of 5-Fluorouracil Anticarcinogenic Drug Species Ioana Pavel, Smaranda Cota, Simona Cînt-Pînzaru, and Wolfgang Kiefer pp 9945–9952 DOI: 10.1021/jp053626q Supporting Info

Conformational Analysis of 2,2‘-Bithiophene: A 1H Liquid Crystal NMR Study Using the 13C Satellite Spectra Maria Concistré, Luana De Lorenzo, Giuseppina De Luca, Marcello Longeri, Giuseppe Pileio, and Guido Raos pp 9953–9963 DOI: 10.1021/jp054003f

The Jahn−Teller Effect in CH3CN+ (2E) and CD3CN+ (2E) Studied by Zero Kinetic Energy Photoelectron Spectroscopy Jie Yang, Chang Zhou, and Yuxiang Mo pp 9964–9968 DOI: 10.1021/jp054366f

Site−Site Potentials in Neopentane and Tetramethylsilane Michael W. P. Petryk and Bryan R. Henry, Martin L. Sage pp 9969–9979 DOI: 10.1021/jp058187+

Crystallization Pathways of Sulfate−Nitrate−Ammonium Aerosol Particles Julie C. Schlenker and Scot T. Martin pp 9980–9985 DOI: 10.1021/jp052973x Supporting Info

Kinetics of ClONO2 Reactive Uptake on Ice Surfaces at Temperatures of the Upper Troposphere Miguel A. Fernandez, Robert G. Hynes, and Richard A. Cox pp 9986–9996 DOI: 10.1021/jp053477b

Finite Time Thermodynamics: Limiting Performance of Diffusion Engines and Membrane Systems A. M. Tsirlin, E. E. Leskov, and V. Kazakov pp 9997–10003 DOI: 10.1021/jp053637j

N2O5 Reaction on Submicron Sea Salt Aerosol: Kinetics, Products, and the Effect of Surface Active Organics Joel A. Thornton and Jonathan P. D. Abbatt pp 10004–10012 DOI: 10.1021/jp054183t

Effects of Substituents on the Stability of Phosphoranyl Radicals Jennifer L. Hodgson and Michelle L. Coote pp 10013–10021 DOI: 10.1021/jp053535t Supporting Info

Comparison of the Electron Localization Function and Deformation Electron Density Maps for Selected Earth Materials G. V. Gibbs, D. F. Cox, N. L. Ross, T. D. Crawford, R. T. Downs, and J. B. Burt pp 10022–10027 DOI: 10.1021/jp052661u

Comparative Study of the Bonding in the First Series of Transition Metal 1:1 Complexes M−L (M = Sc, ..., Cu; L = CO, N2, C2H2, CN-, NH3, H2O, and F-) Julien Pilme and Bernard Silvi, Mohammad Esmail Alikhani pp 10028–10037 DOI: 10.1021/jp053170c

Electron Localization Function as Information Measure Roman F. Nalewajski, Andreas M. Köster and Sigfrido Escalante pp 10038–10043 DOI: 10.1021/jp053184i

Computational and Spectroscopic Characterization of the Molecular and Electronic Structure of the Pb(II)−Quercetin Complex J. P. Cornard, L. Dangleterre, and C. Lapouge pp 10044–10051 DOI: 10.1021/jp053506i

Theoretical Analyses of the Effects on the Linear and Quadratic Nonlinear Optical Properties of N-Arylation of Pyridinium Groups in Stilbazolium Dyes Benjamin J. Coe, David Beljonne, Henryk Vogel, Javier Garín, and Jesús Orduna pp 10052–10057 DOI: 10.1021/jp053721z Supporting Info

Excited-State Behavior of trans and cis Isomers of Stilbene and Stiff Stilbene: A TD-DFT Study R. Improta and F. Santoro pp 10058–10067 DOI: 10.1021/jp054250j Supporting Info

Empirical Energy−Density Relationships Applied to the Analysis of the Basicity of Strong Organic Superbases E. Chamorro, C. A. Escobar, R. Sienra, and P. Pérez pp 10068–10076 DOI: 10.1021/jp053646s

Studies of Neutral and Ionic CuAr and CuKr van der Waals Complexes Yinghua Shen and Joseph J. BelBruno pp 10077–10083 DOI: 10.1021/jp050211w

The Pentacyanocyclopentadienyl System: Structures and Energetics Richard L. Lord, Steven E. Wheeler, and Henry F. Schaefer III pp 10084–10091 DOI: 10.1021/jp051629x

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 pp 10092–10099 DOI: 10.1021/jp051742n Supporting Info

Assessing Alkyl-, Silyl-, and Halo-Substituent Effects on the Electron Affinities of Silyl Radicals Joseph D. Larkin, Charles W. Bock, and Henry F. Schaefer III pp 10100–10105 DOI: 10.1021/jp052439p Supporting Info

Computer Simulation of the Linear and Nonlinear Optical Susceptibilities of p-Nitroaniline in Cyclohexane, 1,4-Dioxane, and Tetrahydrofuran in Quadrupolar Approximation. I. Molecular Polarizabilities and Hyperpolarizabilities H. Reis, A. Grzybowski, and M. G. Papadopoulos pp 10106–10120 DOI: 10.1021/jp052875b

The Relations of Bond Length and Force Constant with the Potential Acting on an Electron in a Molecule Dong-Xia Zhao, Li-Dong Gong, and Zhong-Zhi Yang pp 10121–10128 DOI: 10.1021/jp053642n

Quantum-Admixture Model of High-Spin ↔ Low-Spin Transition for Ferrous Complex Molecules Kuang Xiao-Yu, Zhou Kang-Wei pp 10129–10137 DOI: 10.1021/jp054087s

Thermodynamic Properties of Molecular Borane Phosphines, Alane Amines, and Phosphine Alanes and the [BH4-][PH4+], [AlH4-][NH4+], and [AlH4-][PH4+] Salts for Chemical Hydrogen Storage Systems from ab Initio Electronic Structure Theory Daniel J. Grant and David A. Dixon pp 10138–10147 DOI: 10.1021/jp054152y Supporting Info

A Multireference Coupled-Cluster Potential Energy Surface of Diazomethane, CH2N2 Ioannis S. K. Kerkines, Petr Čársky, and Aristides Mavridis pp 10148–10152 DOI: 10.1021/jp054530z

Detailed TIMS Study of Ar/C2H2 Expanding Thermal Plasma: Identification of a-C:H Film Growth Precursors J. Benedikt, D. C. Schram, and M. C. M. van de Sanden pp 10153–10167 DOI: 10.1021/jp052623a

Selective Oxygenation of 4,4‘-Dimethylbiphenyl with Molecular Oxygen, Catalyzed by 9-Phenyl-10-methylacridinium Ion via Photoinduced Electron Transfer Kyou Suga, Kei Ohkubo, and Shunichi Fukuzumi pp 10168–10175 DOI: 10.1021/jp053465q Supporting Info

Chemical Kinetic Approach to the Mechanism of Coupled Transport of Cu(II) Ions through Bulk Liquid Membranes Maria Szpakowksa, Otto B. Nagy and Stefan Màtéfy-Tempfli p 10176 DOI: 10.1021/jp055525y

Issue 45

Experimental Advances for High-Speed Evaluation of Electron Densities Peter Luger, Armin Wagner, Christian B. Hübschle, and Sergey I. Troyanov pp 10177–10179 DOI: 10.1021/jp053505q Supporting Info

Infrared Spectra of VnBzn+1 Sandwich Clusters: A Theoretical Study of Size Evolution Jinlan Wang and Julius Jellinek pp 10180–10182 DOI: 10.1021/jp055532m Supporting Info

Synthesis and Photochemical Properties of a Photochromic Iron(II) Complex of Hexaarylbiimidazole Yuki Miyamoto, Azusa Kikuchi, Fumiyasu Iwahori, and Jiro Abe pp 10183–10188 DOI: 10.1021/jp0540306

Two Competitive Routes in the Lactim−Lactam Phototautomerization of a Hydroxypyridine Derivative Cation in Water: Dissociative Mechanism versus Water-Assisted Proton Transfer J. Carlos Penedo, M. Carmen Ríos Rodríguez, Iria García Lema, J. Luis Pérez Lustres, Manuel Mosquera, and Flor Rodríguez-Prieto pp 10189–10198 DOI: 10.1021/jp0518355 Supporting Info

Coherent Nuclear Wavepacket Motions in Ultrafast Excited-State Intramolecular Proton Transfer: Sub-30-fs Resolved Pump−Probe Absorption Spectroscopy of 10-Hydroxybenzo[h]quinoline in Solution Satoshi Takeuchi and Tahei Tahara pp 10199–10207 DOI: 10.1021/jp0519013

Collisions of Slow Polyatomic Ions with Surfaces: Dissociation and Chemical Reactions of C2H2+•, C2H3+, C2H4+•, C2H5+, and Their Deuterated Variants C2D2+• and C2D4+• on Room-Temperature and Heated Carbon Surfaces Juraj Jašík, Ján Žabka, Linda Feketeová, Imre Ipolyi, Tilmann D. Märk, and Zdenek Herman pp 10208–10215 DOI: 10.1021/jp053064a

Chemically Induced Dynamic Electron Polarization Generated through the Interaction between Singlet Molecular Oxygen and Nitroxide Radicals Claudia G. Martínez, Steffen Jockusch, Marco Ruzzi, Elena Sartori, Alberto Moscatelli, Nicholas J. Turro, and Anatoly L. Buchachenko pp 10216–10221 DOI: 10.1021/jp0530404

Prediction of Supercritical Ethane Bulk Solvent Densities for Pyrazine Solvation Shell Average Occupancy by 1, 2, 3, and 4 Ethanes: Combined Experimental and ab Initio Approach Bruce J. Hrnjez, Samuel T. Sultan, Georgiy R. Natanov, David B. Kastner, and Michael R. Rosman pp 10222–10231 DOI: 10.1021/jp054150d Supporting Info

Theoretical Study of Vibrational and Optical Spectra of Methylene-Bridged Oligofluorenes Vladimír Lukeš, Adelia Aquino, and Hans Lischka pp 10232–10238 DOI: 10.1021/jp054248s Supporting Info

Photodissociation Dynamics of the Ethoxy Radical Investigated by Photofragment Coincidence Imaging Ann Elise Faulhaber, David E. Szpunar, Kathryn E. Kautzman, and Daniel M. Neumark pp 10239–10248 DOI: 10.1021/jp053212x

Hard and Soft X-ray Absorption Spectroscopic Investigation of Aqueous Fe(III)−Hydroxamate Siderophore Complexes David C. Edwards and Satish C. B. Myneni pp 10249–10256 DOI: 10.1021/jp053349n

Unimolecular Dissociations of C70+ and Its Noble Gas Endohedral Cations Ne@C70+ and Ar@C70+: Cage-Binding Energies for C2 Loss Baopeng Cao, Tikva Peres, R. James Cross, Martin Saunders, and Chava Lifshitz pp 10257–10263 DOI: 10.1021/jp0547919

Absorption Spectra of Ground-State and Low-Lying Electronic States of Copper Nitrosyl: A Rare Gas Matrix Isolation Study Lahouari Krim, Xuefeng Wang, Laurent Manceron, and Lester Andrews pp 10264–10272 DOI: 10.1021/jp053778l

Vibrational Spectra and Structure of CH3Cl:H2O, CH3Cl:HDO, and CH3Cl:D2O Complexes. IR Matrix Isolation and ab initio Calculations Nadia Dozova, Lahouari Krim, M. Esmaïl Alikhani, and Nelly Lacome pp 10273–10279 DOI: 10.1021/jp053895g

Infrared Emission Spectra and Equilibrium Structures of Gaseous HgH2 and HgD2 Alireza Shayesteh, Shanshan Yu, and Peter F. Bernath pp 10280–10286 DOI: 10.1021/jp0540205 Supporting Info

CH(A2Δ) Formation in Hydrocarbon Combustion: The Temperature Dependence of the Rate Constant of the Reaction C2H + O2 → CH(A2Δ) + CO2 Rehab M. I. Elsamra, Stijn Vranckx, and Shaun A. Carl pp 10287–10293 DOI: 10.1021/jp053684b

Radiolysis of Aqueous Solutions of 1,1- and 1,2-Dichloroethane Simon M. Pimblott, Bratoljub H. Milosavljevic, and Jay A. LaVerne pp 10294–10301 DOI: 10.1021/jp0537613

Temperature Compensation in the Oscillatory Bray Reaction Klára Kovács, Linda L. Hussami, and Gyula Rábai pp 10302–10306 DOI: 10.1021/jp0538159

Theoretical Study on Reaction Mechanism of the Cyanogen Radical with Nitrogen Dioxide Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu, and Chia-chung Sun pp 10307–10313 DOI: 10.1021/jp054069a

Uncatalyzed Reactions in the Classical Belousov−Zhabotinsky System. I. Reactions of Bromomalonic Acid with Acidic Bromate and with HOBr Lavinia Onel and Gelu Bourceanu, Mária Wittmann and Zoltán Noszticzius pp 10314–10322 DOI: 10.1021/jp054200e

The Classification of Solvents by Combining Classical QSPR Methodology with Principal Component Analysis Alan R. Katritzky, Dan C. Fara, Minati Kuanar, Evrim Hur, and Mati Karelson pp 10323–10341 DOI: 10.1021/jp050395e Supporting Info

The C−H and α(C−X) Bond Dissociation Enthalpies of Toluene, C6H5-CH2X (X = F, Cl), and Their Substituted Derivatives: A DFT Study Pham-Cam Nam and Minh Tho Nguyen, Asit K. Chandra pp 10342–10347 DOI: 10.1021/jp0534030 Supporting Info

Quantum Chemical Characterization of the Structures, Thermochemical Properties, and Singlet−Triplet Splittings of Didehydroquinolinium and Didehydroisoquinolinium Ions John J. Nash and Hilkka I. Kenttämaa, Christopher J. Cramer pp 10348–10356 DOI: 10.1021/jp053774g Supporting Info

Electronic Spectrum and Photodissociation of ClONO in Comparison to BrONO Antonija Lesar, Saša Kovai, Milan Hodošek, Max Mühlhäuser, and Sigrid D. Peyerimhoff pp 10357–10362 DOI: 10.1021/jp053244k

Ab Initio Thermochemistry Involving Heavy Atoms: An Investigation of the Reactions Hg + IX (X = I, Br, Cl, O) Benjamin C. Shepler, Nikolai B. Balabanov, and Kirk A. Peterson pp 10363–10372 DOI: 10.1021/jp0541617

An Evaluation of Various Computational Methods for the Treatment of Organoselenium Compounds Jason K. Pearson, Fuqiang Ban, and Russell J. Boyd pp 10373–10379 DOI: 10.1021/jp054185d Supporting Info

Ab Initio and DFT Study of the Geometric Structures and Static Dipole (Hyper)polarizabilities of Aromatic Anions O. Castellano Y. Bermúdez, M. Giffard, G. Mabon, N. Cubillán, M. Sylla, X. Nguyen-Phu, A. Hinchliffe, and H. Soscún pp 10380–10387 DOI: 10.1021/jp051136s Supporting Info

Correlated MO Study of the Low-Barrier Intramolecular Motions in Donor−Acceptor Ethenes Snezhana M. Bakalova, Luis Manuel Frutos, Jose Kaneti, and Obis Castaño pp 10388–10395 DOI: 10.1021/jp051864f Supporting Info

Theoretical Study of Low-Lying Triplet States of Aniline Xin-Juan Hou, Phung Quan, Tibor Höltzl, Tamás Veszprémi, and Minh Tho Nguyen pp 10396–10402 DOI: 10.1021/jp0533527 Supporting Info

Chemical Exchange Reaction of Glycinatocopper(II) Complex in Water: A Theoretical Study Tatsuya Hattori, Takashi Toraishi, Takao Tsuneda, Shinya Nagasaki, and Satoru Tanaka pp 10403–10409 DOI: 10.1021/jp0509820 Supporting Info

Impact of Nuclear Quantum Effects on the Molecular Structure of Bihalides and the Hydrogen Fluoride Dimer Chet Swalina and Sharon Hammes-Schiffer pp 10410–10417 DOI: 10.1021/jp053552i

Aggregation of Poly(ethylene oxide)−Poly(propylene oxide) Block Copolymers in Aqueous Solution: DPD Simulation Study Xiaorong Cao, Guiying Xu, Yiming Li, and Zhiqing Zhang pp 10418–10423 DOI: 10.1021/jp053636r

Microsolvation of F- in Water I. B. Müller and L. S. Cederbaum pp 10424–10437 DOI: 10.1021/jp0536551

Toward an Understanding of the Catalytic Role of Hydrogen-Bond Donor Solvents in the Hetero-Diels−Alder Reaction between Acetone and Butadiene Derivative Victor Polo, Luis R. Domingo, and Juan Andrés pp 10438–10444 DOI: 10.1021/jp054048g

Rare Tautomer Hypothesis Supported by Theoretical Studies: Ab Initio Investigations of Prototropic Tautomerism in the N-Methyl-P Base Yevgeniy Podolyan, Leonid Gorb, and Jerzy Leszczynski pp 10445–10450 DOI: 10.1021/jp0550412 Supporting Info

Photodissociation Reaction of 1,2-Diiodoethane in Solution: A Theoretical and X-ray Diffraction Study Qingyu Kong, Joonghan Kim, Maciej Lorenc, Tae Kyu Kim, Hyotcherl Ihee, and Michael Wulff pp 10451–10458 DOI: 10.1021/jp053390q Supporting Info

Time-Resolved Chemically Induced Dynamic Nuclear Polarization Studies of Structure and Reactivity of Methionine Radical Cations in Aqueous Solution as a Function of pH Olga B. Morozova, Sergey E. Korchak, Renad Z. Sagdeev, and Alexandra V. Yurkovskaya pp 10459–10466 DOI: 10.1021/jp054002n

Activation Barriers for Addition of Methyl Radicals to Oxygen-Stabilized Carbocations John C. Traeger and Thomas Hellman Morton pp 10467–10473 DOI: 10.1021/jp052790a Supporting Info

Issue 46

Beyond the Benzene Dimer: An Investigation of the Additivity of π−π Interactions Tony P. Tauer and C. David Sherrill pp 10475–10478 DOI: 10.1021/jp0553479 Supporting Info

Femtosecond Fluorescence Studies of Self-Assembled Helical Aggregates in Solution Paul Toele, Judith J. van Gorp, and Max Glasbeek pp 10479–10487 DOI: 10.1021/jp053339m

Chirp Dependence of Wave Packet Motion in Oxazine 1 Stephan Malkmus, Regina Dürr, Constanze Sobotta, Horst Pulvermacher, Wolfgang Zinth, and Markus Braun pp 10488–10492 DOI: 10.1021/jp054462g

Nonplanar Heme Deformations and Excited State Displacements in Nickel Porphyrins Detected by Raman Spectroscopy at Soret Excitation Qing Huang, Craig J. Medforth, and Reinhard Schweitzer-Stenner pp 10493–10502 DOI: 10.1021/jp052986a

Resonance Hyper-Raman Excitation Profiles and Two-Photon States of a Donor−Acceptor Substituted Polyene Lian C. T. Shoute, Mireille Blanchard-Desce, and Anne Myers Kelley pp 10503–10511 DOI: 10.1021/jp0545851

Photoelectron Spectroscopy of Doubly and Singly Charged Group VIB Dimetalate Anions: M2O72-, MM‘O72-, and M2O7- (M, M‘ = Cr, Mo, W) Hua-Jin Zhai, Xin Huang, Tom Waters, Xue-Bin Wang, Richard A. J. O'Hair, Anthony G. Wedd, and Lai-Sheng Wang pp 10512–10520 DOI: 10.1021/jp055122y Supporting Info

Effects of Argon Dilution on the Translational and Rotational Temperatures of SiH in Silane and Disilane Plasmas Jie Zhou, Jianming Zhang, and Ellen R. Fisher pp 10521–10526 DOI: 10.1021/jp0541213

Numerical Simulation of Nonadiabatic Electron Excitation in the Strong Field Regime. 2. Linear Polyene Cations Stanley M. Smith, Xiaosong Li, Alexei N. Markevitch, Dmitri A. Romanov, Robert J. Levis, and H. Bernhard Schlegel pp 10527–10534 DOI: 10.1021/jp053696x

Probing the Shape and Stereochemistry of Molecular Orbitals in Locally Flexible Aromatic Chains: A Penning Ionization Electron Spectroscopy and Green's Function Study of the Electronic Structure of Biphenyl Naoki Kishimoto, Yusuke Hagihara, and Koichi Ohno, Stefan Knippenberg, Jean-Pierre François, and Michael S. Deleuze pp 10535–10546 DOI: 10.1021/jp053678f Supporting Info

High-Resolution Spectroscopic Investigation of the 2A1−2A1 Transitions of CaCH3 and SrCH3 P. M. Sheridan, M. J. Dick, J.-G. Wang, and P. F. Bernath pp 10547–10553 DOI: 10.1021/jp054228q Supporting Info

Kinetics of Metal Organic−Ammonia Adduct Decomposition: Implications for Group-III Nitride MOCVD J. Randall Creighton and George T. Wang pp 10554–10562 DOI: 10.1021/jp054380s

Insertion Reactions of Silylenoid Ph2SiLi(OBu-t) into X−H Bonds (X = F, OH, and NH2) Ju Xie, Dacheng Feng, Maoxia He, and Shengyu Feng pp 10563–10570 DOI: 10.1021/jp053290k

Relativistic Density Functional Calculations of EPR g Tensor for η1{CuNO}11 Species in Discrete and Zeolite-Embedded States Piotr Pietrzyk and Zbigniew Sojka pp 10571–10581 DOI: 10.1021/jp0526501

Molecular Orbital Investigation of the Protonated H2X2AlNHn(CH3)3-n+ (X = F, Cl, and Br; n = 0−3) Complexes Aziz El Firdoussi and Abderrahim Boutalib pp 10582–10586 DOI: 10.1021/jp0525890

Theoretical Study of C−H and C−F Activation in CH4-nFn (n =1−4) Molecules by Platinum F. Colmenares and H. Torrens pp 10587–10593 DOI: 10.1021/jp052944m

A Novel Approach in Analyzing Aromaticity by Homo- and Isostructural Reactions: An ab Initio Study of Fluorobenzenes Danijela Barić, Borislav Kovaević, Zvonimir B. Maksić, and Thomas Müller pp 10594–10606 DOI: 10.1021/jp0532871

Exact Solutions for the Entropy Production Rate of Several Irreversible Processes John Ross and Marcel O. Vlad pp 10607–10612 DOI: 10.1021/jp054432d

Model Identity SN2 Reactions CH3X + X- (X = F, Cl, CN, OH, SH, NH2, PH2): Marcus Theory Analyzed Jason M. Gonzales, Wesley D. Allen, and Henry F. Schaefer III pp 10613–10628 DOI: 10.1021/jp054734f Supporting Info

Issue 47

Local Aromaticity of the Lowest-Lying Singlet States of [n]Acenes (n = 6−9) Jordi Poater, Josep M. Bofill, Pere Alemany, and Miquel Solà pp 10629–10632 DOI: 10.1021/jp055188t Supporting Info

Probing the Low-Barrier Hydrogen Bond in Hydrogen Maleate in the Gas Phase: A Photoelectron Spectroscopy and ab Initio Study Hin-Koon Woo, Xue-Bin Wang, and Lai-Sheng Wang, Kai-Chung Lau pp 10633–10637 DOI: 10.1021/jp0553277

Triradicals Anna I. Krylov pp 10638–10645 DOI: 10.1021/jp0528212

Vibrational and Rotational Distributions of the CH(A2Δ) Product of the C2H + O(3P) Reaction Studied by Fourier Transform Visible (FTVIS) Emission Spectroscopy Viktor Chikan and Stephen. R. Leone pp 10646–10653 DOI: 10.1021/jp053444w

Energy Transfer within Zn-Porphyrin Dendrimers: Study of the Singlet−Singlet Annihilation Kinetics Jane Larsen, Ben Brüggemann, Tomáš Polívka, Villy Sundström, and Eva Åkesson, Joseph Sly and Maxwell J. Crossley pp 10654–10662 DOI: 10.1021/jp053514z

Ab Initio Investigation of the Electronic and Geometric Structure of Magnesium Diboride, MgB2 Demeter Tzeli and Aristides Mavridis pp 10663–10674 DOI: 10.1021/jp058172b

Rotationally Resolved Absorption Cross Sections of Formaldehyde in the 28100−28500 cm-1 (351−356 nm) Spectral Region: Implications for in Situ LIF Measurements Dick T. Co, Thomas F. Hanisco, and James G. Anderson, Frank N. Keutsch pp 10675–10682 DOI: 10.1021/jp053466i

Energy of the Quasi-Free Electron in Supercritical Krypton near the Critical Point Luxi Li, C. M. Evans, and G. L. Findley pp 10683–10688 DOI: 10.1021/jp053988y

Infrared Spectra and Structures for Group 4 Dihydroxide and Tetrahydroxide Molecules Xuefeng Wang and Lester Andrews pp 10689–10701 DOI: 10.1021/jp054482i

Probe Molecule Spectroscopy of NaCl Aerosol Particle Surfaces Ephraim Woods III, Stephen F. Morris, Carl N. Wivagg, and Lauren E. Healy pp 10702–10709 DOI: 10.1021/jp0537916

Quantum Chemical and Master Equation Studies of the Methyl Vinyl Carbonyl Oxides Formed in Isoprene Ozonolysis Keith T. Kuwata, Lukas C. Valin, and Amber D. Converse pp 10710–10725 DOI: 10.1021/jp054346d Supporting Info

Unimolecular Rate Constants, Kinetic Isotope Effects and Threshold Energies for FH and FD Elimination from CF3CHFCH3 and CF3CHFCD3 Doug A. Holmes and Bert E. Holmes pp 10726–10733 DOI: 10.1021/jp054536o

Reactivity of Alkanes on Zeolites: A Computational Study of Propane Conversion Reactions Xiaobo Zheng and Paul Blowers pp 10734–10741 DOI: 10.1021/jp054605z

Comparative Density Functional Theory Study on Thiacalix[4]arene Binding Modes for Zn2+ and Cu2+ A. Suwattanamala, A. L. Magalhães, and J. A. N. F. Gomes pp 10742–10752 DOI: 10.1021/jp054338x Supporting Info

Ab Initio Study of Complexes with Two Cations as N−H Donors to F-: Structures and Spin−Spin Coupling Constants across N−H−F Hydrogen Bonds Janet E. Del Bene, José Elguero pp 10753–10758 DOI: 10.1021/jp0547515 Supporting Info

Characterizing Hydrogen Bonding and Proton Transfer in 2:1 FH:NH3 and FH:Collidine Complexes through One- and Two-Bond Spin−Spin Coupling Constants across Hydrogen Bonds Janet E. Del Bene, José Elguero pp 10759–10769 DOI: 10.1021/jp055440x

A Theoretical Study of the Mechanism of Phosphine-Catalyzed Hydroalkoxylation of Methyl Vinyl Ketone Xin Wang, Shuhua Li, and Yuansheng Jiang pp 10770–10775 DOI: 10.1021/jp052426b Supporting Info

pKa of Acetate in Water: A Computational Study Daqing Gao, Paris Svoronos, Peter K. Wong, Deborah Maddalena, Junwoong Hwang, and Hughton Walker pp 10776–10785 DOI: 10.1021/jp053996e Supporting Info

Mechanism for the Gas-Phase Reaction between Formaldehyde and Hydroperoxyl Radical. A Theoretical Study Josep M. Anglada and Victor M. Domingo pp 10786–10794 DOI: 10.1021/jp054018d Supporting Info

Comment on “Accurate Experimental Values for the Free Energies of Hydration of H+, OH-, and H3O+” Donald M. Camaioni and Christine A. Schwerdtfeger pp 10795–10797 DOI: 10.1021/jp054088k

Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the Electron Density and of Electron Delocalization. Chérif F. Matta and Jesús Hernández-Trujillo: p 10798 DOI: 10.1021/jp055864r

Issue 48

Dual-Frequency 2D IR on Interaction of Weak and Strong IR Modes Dmitry V. Kurochkin, Sri Ram G. Naraharisetty, and Igor V. Rubtsov pp 10799–10802 DOI: 10.1021/jp055811+ Supporting Info

Solvent Relaxation Study of pH-Dependent Hydration of Poly(oxyethylene) Shells in Polystyrene-block-poly(2-vinylpyridine)-block-poly(oxyethylene) Micelles in Aqueous Solutions Jana Humpolíková, Miroslav Štěpánek, Karel Procházka, and Martin Hof pp 10803–10812 DOI: 10.1021/jp053348v

Photoreduction of 4,4‘-Bipyridine by Amines in Acetonitrile−Water Mixtures: Influence of H-Bonding on the Ion-Pair Structure and Dynamics Olivier Poizat, Guy Buntinx, and Laurent Boilet pp 10813–10823 DOI: 10.1021/jp058199v

Gas-Phase Collisional Relaxation of the CH2I Radical after UV Photolysis of CH2I2 Thomas Lenzer, Kawon Oum, Jörg Schroeder, and Kentaro Sekiguchi pp 10824–10831 DOI: 10.1021/jp053686w

Comparison of Py•+/dU•- Charge Transfer State Dynamics in 5-(1-pyrenyl)-2‘-deoxyuridine Nucleoside Conjugates with Amido-, Ethylenyl-, and Ethynyl Linkers Samir T. Gaballah, Yasser H. A. Hussein, Neil Anderson, Tianquan T. Lian, and Thomas L. Netzel pp 10832–10845 DOI: 10.1021/jp053359o Supporting Info

Phototriggered Fluorescence Color Changes in Azobenzene-Functionalized Conjugated Polymers Elizabeth J. Harbron, Diego A. Vicente, Deana H. Hadley, and Matthew R. Imm pp 10846–10853 DOI: 10.1021/jp054394y Supporting Info

Photochemical Charge Separation within Aromatic Hydrazines and the Effect of Excited-State Intervalence in Dihydrazines Stephen F. Nelsen, Asgeir E. Konradsson, Michael N. Weaver, Ilia A. Guzei, Mark Goebel, Rüdiger Wortmann, Jenny V. Lockard, and Jeffrey I. Zink pp 10854–10861 DOI: 10.1021/jp052702m Supporting Info

One-Electron Reduction of an “Extended Viologen” p-Phenylene-bis-4,4‘-(1-aryl-2,6-diphenylpyridinium) Dication Alison Funston, James P. Kirby, John R. Miller, Lubomír Pospíšil, Jan Fiedler, Magdaléna Hromadová, Miroslav Gál, Jaroslav Pecka, Michal Valášek, Zbigniew Zawada, Pawel Rempala, and Josef Michl pp 10862–10869 DOI: 10.1021/jp053556n

Anti-Correlated Spectral Motion in Bisphthalocyanines: Evidence for Vibrational Modulation of Electronic Mixing Bradley S. Prall, Dilworth Y. Parkinson, Naoto Ishikawa, and Graham R. Fleming pp 10870–10879 DOI: 10.1021/jp054225d

Vibrational Spectra and Structure of CH3Cl:NO Complex: IR Matrix Isolation and DFT Study Nadia Dozova, Lahouari Krim, M. Esmaïl Alikhani, and Nelly Lacome pp 10880–10885 DOI: 10.1021/jp053894o

Inner Shell Excitation Spectroscopy of Biphenyl and Substituted Biphenyls: Probing Ring−Ring Delocalization Jian Wang, Glyn Cooper, David Tulumello, and Adam P. Hitchcock pp 10886–10896 DOI: 10.1021/jp054693n Supporting Info

N(4S) Formation following the 193.3-nm ArF Laser Irradiation of NO and NO2 and Its Application to Kinetic Studies of N(4S) Reactions with NO and NO2 Tomoki Nakayama, Kenshi Takahashi, and Yutaka Matsumi, Kazuhiko Shibuya pp 10897–10902 DOI: 10.1021/jp054089c

Atmospheric Degradation of 2-Butanol, 2-Methyl-2-butanol, and 2,3-Dimethyl-2-butanol: OH Kinetics and UV Absorption Cross Sections Elena Jiménez, Beatriz Lanza, Andrés Garzón, Bernabé Ballesteros, and José Albaladejo pp 10903–10909 DOI: 10.1021/jp054094g Supporting Info

Ozonolysis of Mixed Oleic-Acid/Stearic-Acid Particles: Reaction Kinetics and Chemical Morphology Y. Katrib, G. Biskos, P. R. Buseck, P. Davidovits, J. T. Jayne, M. Mochida, M. E. Wise, D. R. Worsnop, and S. T. Martin pp 10910–10919 DOI: 10.1021/jp054714d

Uptake and Reaction Kinetics of Acetone, 2-Butanone, 2,4-Pentanedione, and Acetaldehyde in Sulfuric Acid Solutions Williams Esteve and Barbara Nozière pp 10920–10928 DOI: 10.1021/jp051199a

Ozone Interaction with Polycyclic Aromatic Hydrocarbons and Soot in Atmospheric Processes: Theoretical Density Functional Study by Molecular and Periodic Methodologies Andrea Maranzana, Giovanni Serra, Anna Giordana, Glauco Tonachini, Gianluca Barco, and Mauro Causà pp 10929–10939 DOI: 10.1021/jp053672q Supporting Info

Dimethyl Ether Oxidation at Elevated Temperatures (295−600 K) Claudette M. Rosado-Reyes and Joseph S. Francisco, Joseph J. Szente and M. Matti Maricq, Lars Frøsig Østergaard pp 10940–10953 DOI: 10.1021/jp054223t

Decomposition Mechanism of the Anions Generated by Atmospheric Pressure Chemical Ionization of Nitroanilines Vinh Son Nguyen, Chris Vinckier, Tran Thanh Hue, and Minh Tho Nguyen pp 10954–10960 DOI: 10.1021/jp0534986

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 pp 10961–10974 DOI: 10.1021/jp053522f

Mechanism of Cis/Trans Equilibration of Alkenes via Iodine Catalysis Steven S. Hepperle, Qingbin Li, and Allan L. L. East pp 10975–10981 DOI: 10.1021/jp053727o

DFT Study of the Monomers and Dimers of 2-Pyrrolidone: Equilibrium Structures, Vibrational, Orbital, Topological, and NBO Analysis of Hydrogen-Bonded Interactions Andrew E. Shchavlev, Alexei N. Pankratov, Vladimir B. Borodulin and Olga A. Chaplygina pp 10982–10996 DOI: 10.1021/jp053753m

Quantum Chemical Investigation of Hyperfine Coupling Constants on First Coordination Sphere Water Molecule of Gadolinium(III) Aqua Complexes Oleg V. Yazyev, Lothar Helm, Vladimir G. Malkin, and Olga L. Malkina pp 10997–11005 DOI: 10.1021/jp053825+ Supporting Info

Binding Energy Curves from Nonempirical Density Functionals. I. Covalent Bonds in Closed-Shell and Radical Molecules Adrienn Ruzsinszky and John P. Perdew, Gábor I. Csonka pp 11006–11014 DOI: 10.1021/jp0534479

Binding Energy Curves from Nonempirical Density Functionals II. van der Waals Bonds in Rare-Gas and Alkaline-Earth Diatomics Adrienn Ruzsinszky and John P. Perdew, Gábor I. Csonka pp 11015–11021 DOI: 10.1021/jp053905d

Mechanism of Cycloaddition Reactions between Ketene and N-Silyl-, N-Germyl-, and N-Stannylimines: A Theoretical Investigation Pablo Campomanes, M. Isabel Menéndez, and Tomás L. Sordo pp 11022–11026 DOI: 10.1021/jp054103l Supporting Info

Molecules with Large-Amplitude Torsional Motion Partially Oriented in a Nematic Liquid Crystal: Ethane and Isotopomers E. E. Burnell, C. A. de Lange, J. B. S. Barnhoorn, I. Aben, and P. F. Levelt pp 11027–11036 DOI: 10.1021/jp052817q

Quantum Chemical Studies of Three-Photon Absorption of Some Stilbenoid Chromophores Pawel Sałek, Hans Ågren, Alexander Baev, and Paras N. Prasad pp 11037–11042 DOI: 10.1021/jp0533877

Molecular Structure, Reactivity, and Toxicity of the Complete Series of Chlorinated Benzenes J. Padmanabhan, R. Parthasarathi, V. Subramanian, and P. K. Chattaraj pp 11043–11049 DOI: 10.1021/jp0538621 Supporting Info

What Affects the Quartet−Doublet Energy Splitting in Peroxidase Enzymes? Sam P. de Visser pp 11050–11057 DOI: 10.1021/jp053873u Supporting Info

Stochastic Kinetic Models of Chiral Autocatalysis: A General Tool for the Quantitative Interpretation of Total Asymmetric Synthesis Gábor Lente pp 11058–11063 DOI: 10.1021/jp054613f Supporting Info

Nonacarbonyldivanadium: Alternatives to Metal−Metal Quadruple Bonding Qian-shu Li and Zhaohui Liu, Yaoming Xie, R. Bruce King, and Henry F. Schaefer, III pp 11064–11072 DOI: 10.1021/jp0546812 Supporting Info

Intrinsic Conformational Preferences of Substituted Cyclohexanes and Tetrahydropyrans Evaluated at the CCSD(T) Complete Basis Set Limit: Implications for the Anomeric Effect Abby Jones Weldon, Trisha L. Vickrey, and Gregory S. Tschumper pp 11073–11079 DOI: 10.1021/jp0550311 Supporting Info

Novel Mesoporous Solid Superacidic Catalysts: Activity and Selectivity in the Synthesis of Thymol by Isopropylation of m-Cresol with 2-Propanol over UDCaT-4, -5, and -6 Ganapati D. Yadav and Ganesh S. Pathre pp 11080–11088 DOI: 10.1021/jp052335e

Issue 49

Photoelectron Spectroscopy and Electronic Structures of Fullerene Oxides: C60Ox- (x = 1−3) Xue-Bin Wang, Hin-Koon Woo, Boggavarapu Kiran, and Lai-Sheng Wang pp 11089–11092 DOI: 10.1021/jp055775e

Stereodynamics of Chlorine Atom Reactions with Organic Molecules Craig Murray, Julie K. Pearce, Svemir Rudić, Bertrand Retail, and Andrew J. Orr-Ewing pp 11093–11102 DOI: 10.1021/jp054627l

An Investigation into the Initial Degradation Steps of Four Major Dye Chromophores: Study of Their One-Electron Oxidation and Reduction by EPR, ENDOR, Cyclic Voltammetry, and Theoretical Calculations Tsvetanka Stanoeva, Dmytro Neshchadin, Georg Gescheidt, Jiri Ludvik, Barbora Lajoie, and Stephen N. Batchelor pp 11103–11109 DOI: 10.1021/jp053536l

Dynamics of Solvent and Rotational Relaxation of Coumarin 153 in Room-Temperature Ionic Liquid 1-Butyl-3-methylimidazolium Hexafluorophosphate Confined in Brij-35 Micelles: A Picosecond Time-Resolved Fluorescence Spectroscopic Study Anjan Chakraborty, Debabrata Seth, Debdeep Chakrabarty, Palash Setua, and Nilmoni Sarkar pp 11110–11116 DOI: 10.1021/jp053981g

Sub-μ-second Time-Resolved Absorption Spectroscopy of a Polar Carotenoid Analogue, 2-(All-trans-retinylidene)indan-1,3-dione; Formation of the Dication by Direct Triplet-Excited Sensitization Ritsuko Fujii, Toshiyuki Kusumoto, Tokutake Sashima, Richard J. Cogdell, Alastair T. Gardiner, and Hideki Hashimoto pp 11117–11122 DOI: 10.1021/jp054436i

Photodissociation Study of 1,3-Dibromopropane at 234 nm via an Ion Velocity Imaging Technique Ying Tang, Lei Ji, Rongshu Zhu, Zhengrong Wei, and Bing Zhang pp 11123–11126 DOI: 10.1021/jp0537097

Density Functionals for Inorganometallic and Organometallic Chemistry Nathan E. Schultz, Yan Zhao, and Donald G. Truhlar pp 11127–11143 DOI: 10.1021/jp0539223 Supporting Info

Electron Spin Polarization of Functionalized Fullerenes. Reversed Quartet Mechanism Vladimir Rozenshtein, Alexander Berg, Eli Stavitski, Haim Levanon, Lorenzo Franco, and Carlo Corvaja pp 11144–11154 DOI: 10.1021/jp0540104

Matrix Isolation Fourier Transform Infrared Study of Photodecomposition of Formimidic Acid Fabrice Duvernay, Aurelien Trivella, Fabien Borget, Stephane Coussan, Jean-Pierre Aycard, and Thierry Chiavassa pp 11155–11162 DOI: 10.1021/jp054903w

Carbon 1s Excitation Spectroscopy of Propyne, Trifluoropropyne, and Propargyl Alcohol Liu Yang and John J. Neville pp 11163–11171 DOI: 10.1021/jp052823m

Substituent Effects on the Adsorption of Dialkyl Sulfides on Gold Nanoparticles David B. Pedersen and Scott Duncan pp 11172–11179 DOI: 10.1021/jp0538316

Ionization Potentials of Tantalum−Carbide Clusters: An Experimental and Density Functional Theory Study Viktoras Dryza, M. A. Addicoat, Jason R. Gascooke, Mark A. Buntine, and Gregory F. Metha pp 11180–11190 DOI: 10.1021/jp054410r Supporting Info

Near-IR Cavity Ringdown Spectroscopy and Kinetics of the Isomers and Conformers of the Butyl Peroxy Radical Brent G. Glover and Terry A. Miller pp 11191–11197 DOI: 10.1021/jp054838q

Molecular Modeling Studies of the Reactions of Phenoxy Radical Dimers: Pathways To Dibenzofurans R. Asatryan, A. Davtyan, L. Khachatryan, and B. Dellinger pp 11198–11205 DOI: 10.1021/jp053047l

A Systematic Computational Study of the Reactions of HO2 with RO2: The HO2 + C2H5O2 Reaction Hua Hou, Jicun Li, Xinli Song, and Baoshan Wang pp 11206–11212 DOI: 10.1021/jp0550098 Supporting Info

Photoproduct Formation with 4-Aminobenzonitriles in Acetonitrile and Its Effect on Photophysical Measurements Sergey I. Druzhinin, Victor A. Galievsky, and Klaas A. Zachariasse pp 11213–11223 DOI: 10.1021/jp055012r Supporting Info

Nitric Oxide as an Electron Donor, an Atom Donor, an Atom Acceptor, and a Ligand in Reactions with Atomic Transition-Metal and Main-Group Cations in the Gas Phase Voislav Blagojevic, Eric Flaim, Michael J. Y. Jarvis, Gregory K. Koyanagi, and Diethard K. Bohme pp 11224–11235 DOI: 10.1021/jp0553939

Thermal Decomposition of Energetic Materials. 5. Reaction Processes of 1,3,5-Trinitrohexahydro-s-triazine below Its Melting Point Sean Maharrey and Richard Behrens, Jr. pp 11236–11249 DOI: 10.1021/jp054188q

Entrainment in a Chemical Oscillator Chain with a Pacemaker Hirokazu Fukuda, Naoki Tamari, Hiroki Morimura, and Shoichi Kai pp 11250–11254 DOI: 10.1021/jp052717k

NOx Formation in the Plasma Treatment of Halomethanes Alice M. Harling, J. Christopher Whitehead, and Kui Zhang pp 11255–11260 DOI: 10.1021/jp0546507

Characterizing the Dimerizations of Phenalenyl Radicals by ab Initio Calculations and Spectroscopy: σ-Bond Formation versus Resonance π-Stabilization David Small, Sergiy V. Rosokha, Jay K. Kochi, and Martin Head-Gordon pp 11261–11267 DOI: 10.1021/jp054244n Supporting Info

Theoretical Studies on the Vibrational Spectra, Thermodynamic Properties, Detonation Properties, and Pyrolysis Mechanisms for Polynitroadamantanes Xiao Juan Xu, He Ming Xiao, Xue Dong Gong, Xue Hai Ju, and Zhao Xu Chen pp 11268–11274 DOI: 10.1021/jp040472q Supporting Info

Mesitylthio-Oligothiophenes in Various Redox States. Molecular and Electronic Views as Offered by Spectroscopy and Theory Juan Casado, Marek Z. Zgierski, Robin G. Hicks and Daniel J. T. Myles, Pedro M. Viruela and Enrique Ortí, M. Carmen Ruiz Delgado, Víctor Hernández, and Juan T. López Navarrete pp 11275–11284 DOI: 10.1021/jp052778i

Effects of Conformational Distributions on Sigma Profiles in COSMO Theories Shu Wang, John M. Stubbs, J. Ilja Siepmann, and Stanley I. Sandler pp 11285–11294 DOI: 10.1021/jp053859h

Reactivity of Metaphosphate and Thiometaphosphate in Water: A DFT Study Lidong Zhang and Daiqian Xie, Dingguo Xu and Hua Guo pp 11295–11303 DOI: 10.1021/jp054430t

Excited Electronic States of the Cyclic Isomers of O3 and SO2 Ruth Elliott, Ryan Compton, Robert Levis, and Spiridoula Matsika pp 11304–11311 DOI: 10.1021/jp054455s

Density Functional Theory Investigation of Eu(III) Complexes with β-Diketonates and Phosphine Oxides: Model Complexes of Fluorescence Compounds for Ultraviolet LED Devices Fumihiko Aiga, Hiroki Iwanaga, and Akio Amano pp 11312–11316 DOI: 10.1021/jp0553535 Supporting Info

E/Z Conformation and the Vibrational Spectroscopy of Me2NN(O)=NOMe D. Scott Bohle, Joseph Ivanic, Joseph E. Saavedra, Kamilah N. Smith, and Yan-Ni Wang pp 11317–11321 DOI: 10.1021/jp054730a Supporting Info

Predicting Hydration Free Energies of Neutral Compounds by a Parametrization of the Polarizable Continuum Model K. Shimizu, A. A. Freitas, J. P. S. Farah, and L. G. Dias pp 11322–11327 DOI: 10.1021/jp054673l Supporting Info

Composition and Thermochemistry of Silver Bromide Vapor D. L. Hildenbrand and K. H. Lau pp 11328–11331 DOI: 10.1021/jp054767v

Backbone and Side-Chain Cleavages in Electron Detachment Dissociation (EDD) Iwona Anusiewicz, Marek Jasionowski, Piotr Skurski, and Jack Simons pp 11332–11337 DOI: 10.1021/jp055018g

Inverse Heavy-Atom Kinetic Isotope Effects in Chloroalkanes Jason R. Green, and R. Graham Cooks p 11338 DOI: 10.1021/jp058296o

Issue 50

A Tribute to Jack Simons pp 11339–11340 DOI: 10.1021/jp055319q

Autobiography of Jack Simons pp 11341–11343 DOI: 10.1021/jp054382c

Students, Postdoctoral Researchers, and Senior Collaborators of Jack Simons p 11344 DOI: 10.1021/jp054381k

List of Publications by Jack Simons 1969 through 2005 pp 11345–11353 DOI: 10.1021/jp058291r

Nucleation from a Supercooled Binary Mixture Studied by Crossed Polarizers Peter W. Wilson and A. D. J. Haymet pp 11354–11357 DOI: 10.1021/jp052830a

Monoligated Monovalent Ni: the 3dNi9 Manifold of States of NiCu and Comparison to the 3d9 States of AlNi, NiH, NiCl, and NiF Gretchen K. Rothschopf and Michael D. Morse pp 11358–11364 DOI: 10.1021/jp053022m

Sequential Bond Energies of Fe+(CO2)n, n = 1−5, Determined by Threshold Collision-Induced Dissociation and ab Initio Theory P. B. Armentrout, Hideya Koizumi, and Meghan MacKenna pp 11365–11375 DOI: 10.1021/jp052317x Supporting Info

Direct Dynamics Trajectory Study of the Reaction of Formaldehyde Cation with D2: Vibrational and Zero-Point Energy Effects on Quasiclassical Trajectories Jianbo Liu, Kihyung Song, William L. Hase, Scott L. Anderson pp 11376–11384 DOI: 10.1021/jp052615u

Chemical Bonding in Si52- and NaSi5- via Photoelectron Spectroscopy and ab Initio Calculations Dmitry Yu. Zubarev and Alexander I. Boldyrev, Xi Li, Li-Feng Cui, and Lai-Sheng Wang pp 11385–11394 DOI: 10.1021/jp0526748

Temperature-Dependent Photoelectron Spectroscopy of Methyl Benzoate Anions: Observation of Steric Effect in o-Methyl Benzoate Hin-Koon Woo, Xue-Bin Wang, Boggavarapu Kiran, and Lai-Sheng Wang pp 11395–11400 DOI: 10.1021/jp0529467

Stable and Long-Lived Trianions in the Gas Phase Sven Feuerbacher and Lorenz S. Cederbaum pp 11401–11406 DOI: 10.1021/jp053305e

Negatively Charged Xanthine. I. Anions Formed by Canonical Isomers Joanna Berdys-Kochańska, Jerzy Kruszewski, and Piotr Skurski pp 11407–11412 DOI: 10.1021/jp053012l

Highly Compact Wave Functions for He-Like Systems Frank E. Harris, Vedene H. Smith, Jr. pp 11413–11416 DOI: 10.1021/jp0531098

Derivation of Quantum Langevin Equation from an Explicit Molecule−Medium Treatment in Interaction Picture Sambhu N. Datta pp 11417–11423 DOI: 10.1021/jp053098i

Length and Substituent-Scrambling Energies of Parent and Halogen-Substituted Conjugated Polyynes Allan L. L. East, Kaleb L. Grittner, Ahsan I. Afzal, Alec G. Simpson, and Joel F. Liebman pp 11424–11428 DOI: 10.1021/jp053391i

Analysis of Local Anharmonicity Using Gaussian Model Potentials and Cartesian Oscillator Basis Sets: Example, HCN P. P. Schmidt pp 11429–11436 DOI: 10.1021/jp053385m

Singlet−Triplet Splittings and Ground- and Excited-State Electron Affinities of Selected Cyanosilylenes, XSiCN (X = H, F, Cl, CH3, SiH3, CN), Josef Kalcher pp 11437–11442 DOI: 10.1021/jp0534840

Solvent Effects on Interfacial Electron Transfer from Ru(4,4‘-dicarboxylic acid-2,2‘-bipyridine)2(NCS)2 to Nanoparticulate TiO2: Spectroscopy and Solar Photoconversion Jennifer A. Pollard, Dongshe Zhang, Jonathan A. Downing, Fritz J. Knorr, and Jeanne L. McHale pp 11443–11452 DOI: 10.1021/jp053595z

Moment Analysis Method As Applied to the 2S → 2P Transition in Cryogenic Alkali Metal/Rare Gas Matrices Heidi A. Terrill Vosbein, Jerry A. Boatz, John W. Kenney, III pp 11453–11461 DOI: 10.1021/jp053592m

Reappraisal of the Role of Size-Extensive Normalization for Multireference Coupled Cluster (MRCC) Theory Using General Model Space: A Valence Universal MRCC Approach Nabakumar Bera, Subhasree Ghosh, and Debashis Mukherjee, Sudip Chattopadhyay pp 11462–11469 DOI: 10.1021/jp053633e

Mechanism of the Aminolysis of Methyl Benzoate: A Computational Study Boris Galabov, Yasen Atanasov, Sonia Ilieva, and Henry F. Schaefer, III pp 11470–11474 DOI: 10.1021/jp0536403 Supporting Info

Dynamics of Charge-Transfer-to-Solvent Precursor States in I-(water)n (n = 3−10) Clusters Studied with Photoelectron Imaging Aster Kammrath, Jan R. R. Verlet, Arthur E. Bragg, Graham B. Griffin, and Daniel M. Neumark pp 11475–11483 DOI: 10.1021/jp053422+

Interactions in Open-Shell Clusters: Ab Initio Study of Pre-reactive Complex O(3P) + HCl Joanna E. Rode, Jacek Klos, Lukasz Rajchel, Malgorzata M. Szczesniak, Grzegorz Chalasinski, and Alexei A. Buchachenko pp 11484–11494 DOI: 10.1021/jp053419q

Stabilization of Very Rare Tautomers of 1-Methylcytosine by an Excess Electron Maciej Harańczyk, Janusz Rak, and Maciej Gutowski pp 11495–11503 DOI: 10.1021/jp0535590 Supporting Info

Photoelectron Spectra and Ion Chemistry of Imidazolide Adam J. Gianola, Takatoshi Ichino, Rebecca L. Hoenigman, Shuji Kato, Veronica M. Bierbaum, and W. Carl Lineberger pp 11504–11514 DOI: 10.1021/jp053566o

Molecular Dynamics of Complex Gas-Phase Reactive Systems by Time-Dependent Groups Michael R. Salazar pp 11515–11520 DOI: 10.1021/jp053551q

Electronic Structure Differences in ZrO2 vs HfO2 Weijun Zheng and Kit H. Bowen, Jr., Jun Li, Iwona Dbkowska, and Maciej Gutowski pp 11521–11525 DOI: 10.1021/jp053593e

Infrared Spectrum and Structural Assignment of the Water Trimer Anion N. I. Hammer, J. R. Roscioli, M. A. Johnson, E. M. Myshakin, and K. D. Jordan pp 11526–11530 DOI: 10.1021/jp053769c

Quantum Drude Oscillator Model for Describing the Interaction of Excess Electrons with Water Clusters: An Application to (H2O)13- Thomas Sommerfeld and Kenneth D. Jordan pp 11531–11538 DOI: 10.1021/jp053768k

Cation−π Interactions with a Model for the Side Chain of Tryptophan: Structures and Absolute Binding Energies of Alkali Metal Cation−Indole Complexes Chunhai Ruan, Zhibo Yang, Nuwan Hallowita, and M. T. Rodgers pp 11539–11550 DOI: 10.1021/jp053830d Supporting Info

Dissociation of Benzene Dication [C6H6]2+: Exploring the Potential Energy Surface Smriti Anand and H. Bernhard Schlegel pp 11551–11559 DOI: 10.1021/jp053907y Supporting Info

MX3- Superhalogens (M = Be, Mg, Ca; X = Cl, Br): A Photoelectron Spectroscopic and ab Initio Theoretical Study Ben M. Elliott, Eldon Koyle, Alexander I. Boldyrev, Xue-Bin Wang, and Lai-Sheng Wang pp 11560–11567 DOI: 10.1021/jp054036v Supporting Info

Complexation of the Carbonate, Nitrate, and Acetate Anions with the Uranyl Dication: Density Functional Studies with Relativistic Effective Core Potentials Wibe A. de Jong, Edoardo Aprà, Theresa L. Windus, Jeffrey A. Nichols, Robert J. Harrison, Keith E. Gutowski, and David A. Dixon pp 11568–11577 DOI: 10.1021/jp0541462 Supporting Info

Quasiresonance: Switching Internal Energy Transfer On and Off Antonia Ruiz and Eric J. Heller pp 11578–11586 DOI: 10.1021/jp053724b

Intermolecular Potential of the O2−O2 Dimer. An ab Initio Study and Comparison with Experiment Ramón Hernández-Lamoneda, Massimiliano Bartolomei, Marta I. Hernández and José Campos-Martínez, Fabrice Dayou pp 11587–11595 DOI: 10.1021/jp053728g

Ab Initio Electron Propagator Calculations on the Ionization Energies of Free Base Porphine, Magnesium Porphyrin, and Zinc Porphyrin O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz pp 11596–11601 DOI: 10.1021/jp0538060

p-Difluorobenzene−Argon Ground State Intermolecular Potential Energy Surface José Luis Cagide Fajín and Berta Fernández, Peter M. Felker pp 11602–11608 DOI: 10.1021/jp0538969

An Efficient and Accurate Implementation of Centroid Molecular Dynamics Using a Gaussian Approximation Being J. Ka and Gregory A. Voth pp 11609–11617 DOI: 10.1021/jp053919j Supporting Info

Quadratic Response Functions in a Second-Order Polarization Propagator Framework Jeppe Olsen and Poul Jørgensen, Trygve Helgaker, Jens Oddershede pp 11618–11628 DOI: 10.1021/jp054207w

A General Nonlinear Expansion Form for Electronic Wave Functions Ron Shepard pp 11629–11641 DOI: 10.1021/jp0543431

Issue 51

Can a Single-Reference Approach Provide a Balanced Description of Ground and Excited States? A Comparison of the Completely Renormalized Equation-of-Motion Coupled-Cluster Method with Multireference Quasidegenerate Perturbation Theory near a Conical Intersection and along a Photodissociation Coordinate in Ammonia Shikha Nangia, Donald G. Truhlar, Michael J. McGuire, and Piotr Piecuch pp 11643–11646 DOI: 10.1021/jp0556355 Supporting Info

Aromaticity in Stable Tiara Nickel Thiolates: Computational and Structural Analysis Ayan Datta, Neena S. John, G. U. Kulkarni, and Swapan K. Pati pp 11647–11649 DOI: 10.1021/jp055344w

Syntheses, Structures, and Photoisomerization of (E)- and (Z)-2-tert-Butyl-9-(2,2,2-triphenylethylidene)fluorene James W. Barr, Thomas W. Bell, Vincent J. Catalano, Joseph I. Cline, Daniel J. Phillips, and Rolando Procupez pp 11650–11654 DOI: 10.1021/jp054345l Supporting Info

Identifiability of Models for Intramolecular Two-State Excited-State Processes with Added Quencher and Coupled Species-Dependent Rotational Diffusion Noël Boens, Eugene Novikov, Jacek P. Szubiakowski, and Marcel Ameloot pp 11655–11664 DOI: 10.1021/jp054797y

Time-Resolved EPR Study of the Photophysics and Photochemistry of 1-(3-(Methoxycarbonyl)propyl)-1-phenyl[6.6]C61 Thomas W. Hamann, Nagarajan Srivatsan, and Hans van Willigen pp 11665–11672 DOI: 10.1021/jp0538363

Vibrational Energy Flow Rates for cis- and trans-Stilbene Isomers in Solution M. Jocelyn Cox and F. Fleming Crim pp 11673–11678 DOI: 10.1021/jp054263x

Free Electron Transfer from Xanthenyl- and Fluorenylsilanes (Me3 or Ph3) to Parent Solvent Radical Cations: Effects of Molecule Dynamics Nikolaos Karakostas, Sergej Naumov, Michael G. Siskos, Antonios K. Zarkadis, Ralf Hermann, and Ortwin Brede pp 11679–11686 DOI: 10.1021/jp055028h

Charge Transfer Processes in Conjugated Triarylamine−Oligothiophene−Perylenemonoimide Dendrimers Andrea Petrella, Jens Cremer, Luisa De Cola, Peter Bäuerle, and René M. Williams pp 11687–11695 DOI: 10.1021/jp0510995 Supporting Info

Spectroscopy and Femtosecond Dynamics of 7-N,N-Diethylamino-3-hydroxyflavone. The Correlation of Dipole Moments among Various States To Rationalize the Excited-State Proton Transfer Reaction Yi-Ming Cheng, Shih-Chieh Pu, Yueh-Chi Yu, Pi-Tai Chou, Chien-Huang Huang, and Chao-Tsen Chen, Tsung-Hui Li and Wei-Ping Hu pp 11696–11706 DOI: 10.1021/jp052727l

Ground- and Excited-State Double Proton Transfer in Lumichrome/Acetic Acid System: Theoretical and Experimental Approach Ewa Sikorska, Igor Khmelinskii, Marcin Hoffmann, Isabel F. Machado, Luis F. V. Ferreira, Krzysztof Dobek, Jerzy Karolczak, Alina Krawczyk, Małgorzata Insińska-Rak, and Marek Sikorski pp 11707–11714 DOI: 10.1021/jp053951d Supporting Info

Intra- vs Intermolecular Photoinduced Electron Transfer Reactions of a Macrocyclic Donor−Acceptor Dyad Evan G. Moore, Paul V. Bernhardt, Alexandre Fürstenberg, Mark J. Riley, and Eric Vauthey pp 11715–11723 DOI: 10.1021/jp0547414 Supporting Info

Linear Dichroism in the X-ray Absorption Spectra of Linear n-Alkanes Juxia Fu and Stephen G. Urquhart pp 11724–11732 DOI: 10.1021/jp053016q

Reaction Path of UV Photolysis of Matrix Isolated Acetyl Cyanide: Formation and Identification of Ketenes, Zwitterion, and Keteneimine Intermediates Z. Guennoun, I. Couturier-Tamburelli, S. Combes, J. P. Aycard, and N. Piétri pp 11733–11741 DOI: 10.1021/jp0536854

Phenyl-Coinage Metal (Ag, Au) Complexes: an Anion Photoelectron Spectroscopy and Density Functional Study Shutao Sun, Xiaopeng Xing, Hongtao Liu, and Zichao Tang pp 11742–11751 DOI: 10.1021/jp054068i Supporting Info

Nonresonant Optical Activity of Isolated Organic Molecules Shaun M. Wilson, Kenneth B. Wiberg, James R. Cheeseman, Michael J. Frisch, and Patrick H. Vaccaro pp 11752–11764 DOI: 10.1021/jp054283z

Coordination of ScO+ and YO+ by Multiple Ar, Kr, and Xe Atoms in Noble Gas Matrixes: A Matrix Isolation Infrared Spectroscopic and Theoretical Study Yanying Zhao, Yu Gong, Mohua Chen, Chuanfan Ding, and Mingfei Zhou pp 11765–11770 DOI: 10.1021/jp054517e

Electronic Structure of the Hydroxo and Methoxo Oxometalate Anions MO3(OH)- and MO3(OCH3)- (M = Cr, Mo, and W) Tom Waters, Xue-Bin Wang, Shenggang Li, Boggavarapu Kiran, David A. Dixon, and Lai-Sheng Wang pp 11771–11780 DOI: 10.1021/jp054666x Supporting Info

Dissociative Photodetachment Dynamics of Solvated Iodine Cluster Anions M. Shane Bowen, Maurizio Becucci, and Robert E. Continetti pp 11781–11792 DOI: 10.1021/jp0547358

Size-Dependent Carbon Monoxide Adsorption on Neutral Gold Clusters N. Veldeman, P. Lievens, and M. Andersson pp 11793–11801 DOI: 10.1021/jp0556097

Empty Level Structure in Phenyl and Benzyl Isocyanates Alberto Modelli and Derek Jones pp 11802–11806 DOI: 10.1021/jp055420v

Very Fast Tunneling in the Early Stage of Reaction Dynamics Hiroshi Ushiyama and Kazuo Takatsuka pp 11807–11814 DOI: 10.1021/jp0521205

FTIR Studies of O(3P) Atom Reactions with CSe2, SCSe, and OCSe Shuping Li, Tsz Sian Chwee, and Wai Yip Fan pp 11815–11822 DOI: 10.1021/jp055113p

Rate Constant and Activation Energy Measurement for the Reaction of Atomic Hydrogen with Thiocyanate and Azide in Aqueous Solution Stephen P. Mezyk, David M. Bartels pp 11823–11827 DOI: 10.1021/jp055477h

Atmospheric Chemistry of Dimethyl Phosphonate, Dimethyl Methylphosphonate, and Dimethyl Ethylphosphonate Sara M. Aschmann, Ernesto C. Tuazon, and Roger Atkinson pp 11828–11836 DOI: 10.1021/jp055286e

Atmospheric Chemistry of Propionaldehyde: Kinetics and Mechanisms of Reactions with OH Radicals and Cl Atoms, UV Spectrum, and Self-Reaction Kinetics of CH3CH2C(O)O2 Radicals at 298 K Jean-Paul Le Crâne and Eric Villenave, Michael D. Hurley, Timothy J. Wallington, and James C. Ball pp 11837–11850 DOI: 10.1021/jp0519868

Protonation Thermochemistry of Selected Hydroxy- and Methoxycarbonyl Molecules Guy Bouchoux, Danielle Leblanc, William Bertrand, Terance B. McMahon, Jan E. Szulejko, Florence Berruyer-Penaud, Otilia Mó, and Manuel Yáñez pp 11851–11859 DOI: 10.1021/jp054955l

Excited State Properties of 7-Hydroxy-4-methylcoumarin in the Gas Phase and in Solution. A Theoretical Study I. Georgieva and N. Trendafilova, A. Aquino and H. Lischka pp 11860–11869 DOI: 10.1021/jp0524025 Supporting Info

Density Functional Theoretical Investigation on Influence of Heterosubstitution and Benzannelation on the Thermal 6π Electrocyclization of cis-Cyclononatetraene M. Elango and V. Subramanian pp 11870–11877 DOI: 10.1021/jp053860g Supporting Info

Solvation Properties of N-Substituted Cis and Trans Amides Are Not Identical: Significant Enthalpy and Entropy Changes Are Revealed by the Use of Variable Temperature 1H NMR in Aqueous and Chloroform Solutions and ab Initio Calculations Anastassios N. Troganis, Emilia Sicilia, Klimentini Barbarossou, Ioannis P. Gerothanassis, and Nino Russo pp 11878–11884 DOI: 10.1021/jp0537557

Influence of Multi-atom Bridging Ligands on the Electronic Structure and Magnetic Properties of Homodinuclear Titanium Molecules Christine M. Aikens and Mark S. Gordon pp 11885–11901 DOI: 10.1021/jp058191l

The Mechanism of Photochemical 1,3-Silyl Migration of Allylsilane Masae Takahashi pp 11902–11906 DOI: 10.1021/jp053999r

B3LYP and MP2 Calculations of the Enthalpies of Hydrogen-Bonded Complexes of Methanol with Neutral Bases and Anions: Comparison with Experimental Data Mawa Koné, Bertrand Illien, Jérôme Graton, and Christian Laurence pp 11907–11913 DOI: 10.1021/jp054173s

Singlet and Triplet Products of the Geminate Recombination of a Radical Pair with a Single Magnetic Nucleus (I = 1/2) N. N. Lukzen, J. B. Pedersen, and A. I. Burshtein pp 11914–11926 DOI: 10.1021/jp053539y

Accurate ab Initio Binding Energies of Alkaline Earth Metal Clusters Jae Shin Lee pp 11927–11932 DOI: 10.1021/jp040705d

Theoretical Investigation of the Dihydrogen Bond Linking MH2 with HCCRgF (M = Zn, Cd; Rg = Ar, Kr) Mohammad Solimannejad, Steve Scheiner pp 11933–11935 DOI: 10.1021/jp0563383

Natural Energy Decomposition Analysis: Extension to Density Functional Methods and Analysis of Cooperative Effects in Water Clusters Eric D. Glendening pp 11936–11940 DOI: 10.1021/jp058209s

Radical−Molecule Reactions HCO/HOC + C2H2: Mechanistic Study Hao Dong, Yi-hong Ding, and Chia-chung Sun pp 11941–11955 DOI: 10.1021/jp0442854

Triangular Halogen Trimers. A DFT Study of the Structure, Cooperativity, and Vibrational Properties Yunxiang Lu, Jianwei Zou, Hongqing Wang, Qingsen Yu, Huaxin Zhang, and Yongjun Jiang pp 11956–11961 DOI: 10.1021/jp0547360

A Theoretical Study of 31P NMR Chemical Shielding Models for Concentrated Phosphoric Acid Solution D. B. Chesnut pp 11962–11966 DOI: 10.1021/jp0555910

Quantum Chemical Study of the Mechanism of Reaction between NH (X 3Σ-) and H2, H2O, and CO2 under Combustion Conditions John C. Mackie and George B. Bacskay pp 11967–11974 DOI: 10.1021/jp0544585

Theoretical Study of the Stability of Lithium Atoms in α-Rhombohedral Boron Wataru Hayami, Takaho Tanaka, and Shigeki Otani pp 11975–11979 DOI: 10.1021/jp053031v

CLOPPA-IPPP Analysis of Electronic Mechanisms of Intermolecular 1hJ(A,H) and 2hJ(A,D) Spin−Spin Coupling Constants in Systems with D−H···A Hydrogen Bonds Claudia G. Giribet and Martín C. Ruiz de Azúa pp 11980–11988 DOI: 10.1021/jp053492g

Ab Initio Characterization of Electron Transfer Coupling in Photoinduced Systems: Generalized Mulliken−Hush with Configuration-Interaction Singles Hung-Cheng Chen and Chao-Ping Hsu pp 11989–11995 DOI: 10.1021/jp053712q Supporting Info

Effects of Peripheral Substituents and Axial Ligands on the Electronic Structure and Properties of Cobalt Porphyrins Meng-Sheng Liao, John D. Watts, and Ming-Ju Huang pp 11996–12005 DOI: 10.1021/jp058212b Supporting Info

Theoretical Study of (CH···C)- Hydrogen Bonds in CH4-nXn(X = F, Cl; n = 0, 1, 2) Systems Complexed with Their Homoconjugate and Heteroconjugate Carbanions Asit K. Chandra and Thérèse Zeegers-Huyskens pp 12006–12013 DOI: 10.1021/jp054123n

Study of the Dative Bond in 2-Aminoethoxydiphenyl Borate at Various Levels of Theory: Another Poor Performance of the B3LYP Method for B−N Dative Bonds Hilary A. LeTourneau, Randolph E. Birsch, Glenn Korbeck, and Jennifer L. Radkiewicz-Poutsma pp 12014–12019 DOI: 10.1021/jp054479z Supporting Info

Hydrolysis of Fluorosilanes: A Theoretical Study Marek Cypryk pp 12020–12026 DOI: 10.1021/jp054779g Supporting Info

Direct Dynamics Study on the Hydrogen Abstraction Reaction CH2O + HO2 → CHO + H2O2 Qian Shu Li, Xin Zhang, and Shao Wen Zhang pp 12027–12035 DOI: 10.1021/jp054884q

Graph Theory for Fused Cubic Clusters of Water Dodecamer Qicun Shi, Sabre Kais, and Joseph S. Francisco pp 12036–12045 DOI: 10.1021/jp0550154 Supporting Info

Intramolecular Hydrogen Bonding and Hydrogen Atom Abstraction in Gas-Phase Aliphatic Amine Radical Cations Steen Hammerum and Christian B. Nielsen pp 12046–12053 DOI: 10.1021/jp0550614

Controversy on the First Ionization Potential of PuO2 (Nearly) Settled by New Experimental Evidence F. Capone, J. Y. Colle, J. P. Hiernaut, and C. Ronchi pp 12054–12058 DOI: 10.1021/jp055452i

13C NMR Relaxation Study of Molecular Motions in Tetraphenyltin and Tetra(p-tolyl)tin in Solution Soon Ng, Renuka V. Sathasivam, and Kong-Mun Lo, Yaoming Xie and Henry F. Schaefer III pp 12059–12063 DOI: 10.1021/jp058135k

Comment on “The Reaction of Acetylene with Hydroxyl Radicals” E. W. Kaiser p 12064 DOI: 10.1021/jp055664f