Volume 111
Main Index

Issue 01

New Journals for a New Year George C. Schatz p 1 DOI: 10.1021/jp068106p

Solvation of H3O+ by Phenol: Hydrogen Bonding vs π Complexation R. Parthasarathi, V. Subramanian, N. Sathyamurthy, and Jerzy Leszczynski pp 2–5 DOI: 10.1021/jp066574t

Molecular Constants of Aluminum Monohalides: Caveats for Computations of Simple Inorganic Molecules Magdolna Hargittai and Zoltán Varga pp 6–8 DOI: 10.1021/jp066589r Supporting Info

Heavy Ion Radiolysis of Liquid Pyridine Kazuyuki Enomoto, Jay A. LaVerne, and M. S. Araos pp 9–15 DOI: 10.1021/jp0659756

Dissociation Dynamics of Sequential Ionic Reactions: Heats of Formation of Tri-, Di-, and Monoethylphosphine James P. Kercher, Zsolt Gengeliczki, Bálint Sztáray, and Tomas Baer pp 16–26 DOI: 10.1021/jp0652392

The Role of the β-Ionone Ring in the Photochemical Reaction of Rhodopsin Robert Send, Dage Sundholm pp 27–33 DOI: 10.1021/jp065510f Supporting Info

Probing the Structure and Bonding in Al6N- and Al6N by Photoelectron Spectroscopy and Ab Initio Calculations Boris B. Averkiev and Alexander I. Boldyrev, Xi Li and Lai-Sheng Wang pp 34–41 DOI: 10.1021/jp066747e

Electronic and Geometric Stabilities of Clusters with Transition Metal Encapsulated by Silicon Kiichirou Koyasu, Junko Atobe, Minoru Akutsu, Masaaki Mitsui, and Atsushi Nakajima pp 42–49 DOI: 10.1021/jp066757f

Ground and Excited State Resonance Raman Spectra of an Azacrown-Substituted [(bpy)Re(CO)3L]+ Complex: Characterization of Excited States, Determination of Structure and Bonding, and Observation of Metal Cation Release from the Azacrown Jared D. Lewis, Ian P. Clark, and John N. Moore pp 50–58 DOI: 10.1021/jp065563x Supporting Info

High-Pressure Vibrational Spectroscopy of Energetic Materials: Hexahydro-1,3,5-trinitro-1,3,5-triazine Jennifer A. Ciezak, Timothy A. Jenkins, Zhenxian Liu, and Russell J. Hemley pp 59–63 DOI: 10.1021/jp063150q

Matrix Isolation Infrared Spectroscopic and Theoretical Study of Noble Gas Coordinated Rhodium−Dioxygen Complexes Rui Yang, Yu Gong, Han Zhou, and Mingfei Zhou pp 64–70 DOI: 10.1021/jp0662000

Ionization of Aromatic Sulfides in Nonpolar Media: Free vs Reaction-Controlled Electron Transfer Nikolaos Karakostas, Sergej Naumov, and Ortwin Brede pp 71–78 DOI: 10.1021/jp066619q

Reaction of O2 with the Hydrogen Atom in Water up to 350 °C Ireneusz Janik and David M. Bartels, Timothy W. Marin, Charles D. Jonah pp 79–88 DOI: 10.1021/jp065140v

Experimental and Theoretical Studies of the Reaction of the OH Radical with Alkyl Sulfides: 1. Direct Observations of the Formation of the OH−DMS Adduct−Pressure Dependence of the Forward Rate of Addition and Development of a Predictive Expression at Low Temperature M. B. Williams, P. Campuzano-Jost, B. M. Cossairt, and A. J. Hynes, A. J. Pounds pp 89–104 DOI: 10.1021/jp063873+

Charge Localization in Stacked Radical Cation DNA Base Pairs and the Benzene Dimer Studied by Self-Interaction Corrected Density-Functional Theory Yves A. Mantz, Francesco Luigi Gervasio, Teodoro Laino, and Michele Parrinello pp 105–112 DOI: 10.1021/jp063080n Supporting Info

Theoretical Prediction of the Heats of Formation of C2H5O• Radicals Derived from Ethanol and of the Kinetics of β-C−C Scission in the Ethoxy Radical Myrna H. Matus, Minh Tho Nguyen, and David A. Dixon pp 113–126 DOI: 10.1021/jp064086f Supporting Info

Excited-State Proton Transfer in 7-Hydroxy-4-methylcoumarin along a Hydrogen-Bonded Water Wire Ivelina Georgieva and Natasha Trendafilova, Adélia J. A. Aquino and Hans Lischka pp 127–135 DOI: 10.1021/jp0662202 Supporting Info

Description of Carbo-oxocarbons and Assessment of Exchange-Correlation Functionals for the DFT Description of Carbo-mers Christine Lepetit, Henry Chermette, Mickaël Gicquel, Jean-Louis Heully, and Remi Chauvin pp 136–149 DOI: 10.1021/jp064066d Supporting Info

Crystal and Molecular Structure of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one: Theoretical and X-ray Studies P. N. Simões, L. M. Pedroso, A. M. Matos Beja, M. Ramos Silva, Elizabeth MacLean, and A. A. Portugal pp 150–158 DOI: 10.1021/jp064473p Supporting Info

Structural and Electronic Properties of Hetero-Transition-Metal Keggin Anions: A DFT Study of α/β-[XW12O40]n- (X = CrVI, VV, TiIV, FeIII, CoIII, NiIII, CoII, and ZnII) Relative Stability Fu-Qiang Zhang, Xian-Ming Zhang, Hai-Shun Wu, and Haijun Jiao pp 159–166 DOI: 10.1021/jp064732a Supporting Info

Theoretical Study on the Motion of a La Atom Inside a C82 Cage Peng Jin, Ce Hao, Shenmin Li, Weihong Mi, Zhenchao Sun, Junfeng Zhang, and Qingfeng Hou pp 167–169 DOI: 10.1021/jp064801l

How the Shape of the NH2 Group Depends on the Substituent Effect and H-Bond Formation in Derivatives of Aniline Halina Szatyłowicz, Tadeusz M. Krygowski, Pavel Hobza pp 170–175 DOI: 10.1021/jp065336v Supporting Info

Designing Molecules with Optimal Properties Using the Linear Combination of Atomic Potentials Approach in an AM1 Semiempirical Framework Shahar Keinan, Xiangqian Hu, David N. Beratan, and Weitao Yang pp 176–181 DOI: 10.1021/jp0646168 Supporting Info

Nuclear Magnetic Resonance Chemical Shifts and Quadrupole Couplings for Different Hydrogen-Bonding Cases Occurring in Liquid Water: A Computational Study Teemu S. Pennanen, Perttu Lantto, Atte J. Sillanpää, and Juha Vaara pp 182–192 DOI: 10.1021/jp065507w

Issue 02

Effects of Proximity on the Relaxation Dynamics of Flindersine and 6(5H)-Phenanthridinone Pier Luigi Gentili, Fausto Ortica, Aldo Romani, and Gianna Favaro pp 193–200 DOI: 10.1021/jp0646426

Sputtering of C60 Fullerenes Physisorbed on Ar, Xe, H2O, O2, and C8F18 Matrix Films Studied with Time-of-Flight Secondary Ion Mass Spectrometry Ryutaro Souda pp 201–205 DOI: 10.1021/jp0647535

The Behavior of Exciplex Decay Processes and Interplay of Radiationless Transition and Preliminary Reorganization Mechanisms of Electron Transfer in Loose and Tight Pairs of Reactants Michael G. Kuzmin, Irina V. Soboleva, and Elena V. Dolotova pp 206–215 DOI: 10.1021/jp066379e

Parity Alternation of Ground-State Pn- and Pn+ (n = 3−15) Phosphorus Clusters M. D. Chen, Q. B. Chen, J. Liu, L. S. Zheng, and Q. E. Zhang, C. T. Au pp 216–222 DOI: 10.1021/jp0669355

Intermolecular Electron Transfer from Excited Benzophenone Ketyl Radical Masanori Sakamoto, Xichen Cai, Sung Sik Kim, Mamoru Fujitsuka, and Tetsuro Majima pp 223–229 DOI: 10.1021/jp064718y

Deprotonation Dynamics and Stokes Shift of Pyranine (HPTS) D. B. Spry, A. Goun, and M. D. Fayer pp 230–237 DOI: 10.1021/jp066041k

An Ab Initio Study of the Excited States, Isomerization Energy Profiles and Conical Intersections of a Chiral Cyclohexylidene Derivative Marko Schreiber, Mario Barbatti, Shmuel Zilberg, Hans Lischka, and Leticia González pp 238–243 DOI: 10.1021/jp066090x Supporting Info

Excited States and Two-Photon Absorption of Some Novel Thiophenyl Pt(II)−Ethynyl Derivatives Eirik Glimsdal, Marcus Carlsson, Bertil Eliasson, Boris Minaev, and Mikael Lindgren pp 244–250 DOI: 10.1021/jp063557v

Accurate Calculation of the Phenyl Radical's Magnetic Inequivalency, Relative Orientations of Its Spin Hamiltonian Tensors, and Its Electronic Spectrum Saba M. Mattar pp 251–260 DOI: 10.1021/jp065752f

Quantum Treatment of Hydrogen Nuclei in Primary Kinetic Isotope Effects in a Thermal [1,5]-Sigmatropic Hydrogen (or Deuterium) Shift from (Z)-1,3-Pentadiene Yasuaki Itou, Seiji Mori, Taro Udagawa, Masanori Tachikawa, Takayoshi Ishimoto, and Umpei Nagashima pp 261–267 DOI: 10.1021/jp065759x Supporting Info

Theoretical Evidence for C-F Bond Activation by a Fluoro-calix[4]pyrrole-tert-amine Macrocycle Fredrik Hæffner, Manuel Marquez, and Carlos Gonzalez pp 268–272 DOI: 10.1021/jp063387m Supporting Info

Theoretical Studies on the Excited States, DNA Photocleavage, and Spectral Properties of Complex [Ru(phen)2(6-OH-dppz)]2+ Lian-Cai Xu, Jun Li, Yong Shen, Kang-Cheng Zheng, and Liang-Nian Ji pp 273–280 DOI: 10.1021/jp064189y

Enantioselectivity Reversal by Achiral Additives in the Soai Reaction: A Kinetic Understanding Dominique Lavabre and Jean-Claude Micheau, Jesús Rivera Islas and Thomas Buhse pp 281–286 DOI: 10.1021/jp064618s

Electronic Structures and Spectroscopic Properties of Mono- and Binuclear d8 Complexes: A Theoretical Exploration on Promising Phosphorescent Materials Qing-Jiang Pan, Hong-Xing Zhang, Xin Zhou, Hong-Gang Fu, and Hai-Tao Yu pp 287–294 DOI: 10.1021/jp065183b Supporting Info

Electronic Interactions and Their Influence on the Conformational Stability of trans-2-Halocyclopentanol Cláudio F. Tormena, Francisco P. dos Santos, Alvaro Cunha Neto, Roberto Rittner, Fabiana Yoshinaga, and Jacqueline C. T. Temistocles pp 295–298 DOI: 10.1021/jp066026f

Spectroscopic Characterization of Novel Polycyclic Aromatic Polymers Luke O'Neill, Patrick Lynch, Mary McNamara, and Hugh J. Byrne pp 299–305 DOI: 10.1021/jp0662754

Kinetic and Mechanistic Studies of the I2/O3 Photochemistry Juan Carlos Gómez Martín, Peter Spietz, and John P. Burrows pp 306–320 DOI: 10.1021/jp061186c

Structures of the Hexafluorocyclopropane, Octafluorocyclobutane, and Decafluorocyclopentane Radical Anions Probed by Experimental and Computational Studies of Anisotropic Electron Spin Resonance (ESR) Spectra Masaru Shiotani, Anders Lund, Sten Lunell, Ffrancon Williams pp 321–338 DOI: 10.1021/jp064891u Supporting Info

Molecular Dynamics Simulation of the Reaction of Hydration of Formaldehyde Using a Potential Based on Solute−Solvent Interaction Energy Components S. Tolosa Arroyo, J. A. Sansón Martín, and A. Hidalgo García pp 339–344 DOI: 10.1021/jp065797g

Short Strong Hydrogen Bonds in 2-Acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene: An Outlier to Current Hydrogen Bonding Theory? Jesper Sørensen, Henrik F. Clausen, Rasmus D. Poulsen, Jacob Overgaard, and Birgit Schiøtt pp 345–351 DOI: 10.1021/jp0643395 Supporting Info

Application of Density Functional Theory and Vibrational Spectroscopy Toward the Rational Design of Ionic Liquids Sergey A. Katsyuba, Elena E. Zvereva, Ana Vidiš, and Paul J. Dyson pp 352–370 DOI: 10.1021/jp064610i Supporting Info

A Theoretical Study of Calcium Monohydride, CaH: Low-Lying States and Their Permanent Electric Dipole Moments Ioannis S. K. Kerkines and Aristides Mavridis pp 371–374 DOI: 10.1021/jp064705k

The Influence of Electric Field on the Global and Local Reactivity Descriptors: Reactivity and Stability of Weakly Bonded Complexes Rahul Kar, K. R. S. Chandrakumar, and Sourav Pal pp 375–383 DOI: 10.1021/jp065580m

Theoretical and Experimental Studies of the Spin Trapping of Inorganic Radicals by 5,5-Dimethyl-1-Pyrroline N-Oxide (DMPO). 2. Carbonate Radical Anion Frederick A. Villamena, Edward J. Locigno, Antal Rockenbauer, Christopher M. Hadad, and Jay L. Zweier pp 384–391 DOI: 10.1021/jp065692d Supporting Info

Structures and Spectroscopic Properties of Bis(phthalocyaninato) Yttrium and Lanthanum Complexes: Theoretical Study Based on Density Functional Theory Calculations Yuexing Zhang, Xue Cai, Yang Zhou, Xianxi Zhang, Hui Xu, Zhongqiang Liu, Xiyou Li, and Jianzhuang Jiang pp 392–400 DOI: 10.1021/jp066157g Supporting Info

Electron Binding Capabilities of Some Silylenes Having Small Singlet−Triplet Splittings or Triplet Ground States Josef Kalcher, Piotr Skurski, and Jack Simons pp 401–410 DOI: 10.1021/jp066551e

Issue 03

Dual Relationship between Large Gold Clusters (Antifullerenes) and Carbon Fullerenes: A New Lowest-Energy Cage Structure for Au50 Dongxu Tian, Jijun Zhao, Baolin Wang, and R. Bruce King pp 411–414 DOI: 10.1021/jp066272r

Driving Energies of Hydrogen Scrambling Motions in CH5+ Shan Xi Tian and Jinlong Yang pp 415–418 DOI: 10.1021/jp067450j Supporting Info

Attacking Boron Nucleophiles: NMR Properties of Five-Membered Diazaborole Rings Janet E. Del Bene, José Elguero, Ibon Alkorta, Manuel Yáñez, and Otilia Mó pp 419–421 DOI: 10.1021/jp067823g Supporting Info

Reactions of Nitrogen Monoxide on Cobalt Cluster Ions: Reaction Enhancement by Introduction of Hydrogen Tetsu Hanmura, Masahiko Ichihashi, Yoshihide Watanabe, Noritake Isomura, and Tamotsu Kondow pp 422–428 DOI: 10.1021/jp063273a

Strategies to Improve Photostabilities in Ultrasensitive Fluorescence Spectroscopy Jerker Widengren, Andriy Chmyrov, Christian Eggeling, Per-Åke Löfdahl, and Claus A. M. Seidel pp 429–440 DOI: 10.1021/jp0646325

Ab Initio Molecular Dynamics Study of Methanol Adsorption on Copper Clusters Wen-Dung Hsu, Masahiko Ichihashi, Tamotsu Kondow, and Susan B. Sinnott pp 441–449 DOI: 10.1021/jp065669s

Conformers and Photochemistry of Propyl Nitrites: A Matrix Isolation Study Edit Mátyus, Gábor Magyarfalvi, and György Tarczay pp 450–459 DOI: 10.1021/jp066188b Supporting Info

Vibrational Energy Relaxation Rates of H2 and D2 in Liquid Argon via the Linearized Semiclassical Method Irina Navrotskaya and Eitan Geva pp 460–467 DOI: 10.1021/jp066243g

Thermal Lensing in a Supercritical Water Medium Rene G. Rodriguez, Stephen P. Mezyk, Charlynn Stewart, Harry W. Rollins, Bruce J. Mincher, Robert V. Fox, BarJean Phillips, and Richard Brey pp 468–471 DOI: 10.1021/jp066107b

Two-Photon Absorption Properties of Iron(II) and Ruthenium(II) Trischelate Complexes of 2,2‘:4,4‘ ‘:4‘,4‘ ‘‘-Quaterpyridinium Ligands Benjamin J. Coe, Marek Samoc, Anna Samoc, Lingyun Zhu, Yuanping Yi, and Zhigang Shuai pp 472–478 DOI: 10.1021/jp0656072

Experimental Determination of the H2SO4/(NH4)2SO4/H2O Phase Diagram Keith D. Beyer, Jameson R. Bothe, and Nicola Burrmann pp 479–494 DOI: 10.1021/jp0645465 Supporting Info

Measurements of the 12C/13C Kinetic Isotope Effects in the Gas-Phase Reactions of Light Alkanes with Chlorine Atoms Rebecca S. Anderson, Lin Huang, Richard Iannone, and Jochen Rudolph pp 495–504 DOI: 10.1021/jp064634p

Water-Induced Reconstruction that Affects Mobile Ions on the Surface of Calcite Treavor A. Kendall and Scot T. Martin pp 505–514 DOI: 10.1021/jp0647129 Supporting Info

QTAIM Charge−Charge Flux−Dipole Flux Models for the Infrared Fundamental Intensities of Difluoro- and Dichloroethylenes João Viçozo da Silva, Jr., Sérgio H. D. M. Faria, Roberto L. A. Haiduke, and Roy E. Bruns pp 515–520 DOI: 10.1021/jp065422v Supporting Info

Predicting New Molecular Species of Potential Interest to Atmospheric Chemistry: The Isomers HSBr and HBrS Yuri Alexandre Aoto and Fernando R. Ornellas pp 521–525 DOI: 10.1021/jp0665123

Computational Study of the Reactions of SiH3X (X = H, Cl, Br, I) with HCN Shahidul M. Islam, Joshua W. Hollett, and Raymond A. Poirier pp 526–540 DOI: 10.1021/jp066524o Supporting Info

Issue 04

Slowdown of H/D Exchange Reaction Rate and Water Dynamics in Ionic Liquids: Deactivation of Solitary Water Solvated by Small Anions in 1-Butyl-3-Methyl-Imidazolium Chloride Yoshiro Yasaka, Chihiro Wakai, Nobuyuki Matubayasi, and Masaru Nakahara pp 541–543 DOI: 10.1021/jp0673720

A Spectroscopic Study of Atmospherically Relevant Concentrated Aqueous Nitrate Solutions Paula K. Hudson, Jaclyn Schwarz, Jonas Baltrusaitis, Elizabeth R. Gibson, and Vicki H. Grassian pp 544–548 DOI: 10.1021/jp0664216 Supporting Info

An Organic-Based pH Oscillator Klara Kovacs, Rachel E. McIlwaine, Stephen K. Scott, and Annette F. Taylor pp 549–551 DOI: 10.1021/jp068534v

Singlet Excited-State Dynamics of Nitropolycyclic Aromatic Hydrocarbons: Direct Measurements by Femtosecond Fluorescence Up-Conversion Rodrigo Morales-Cueto, Mariana Esquivelzeta-Rabell, Jimena Saucedo-Zugazagoitia, and Jorge Peon pp 552–557 DOI: 10.1021/jp065364d

Evaluating the Role of Chromophore Side Group Identity in Mediating Solution-Phase Rotational Motion Kelly P. Greenough and G. J. Blanchard pp 558–566 DOI: 10.1021/jp065423n

Hydrogen Bonded OH-Stretching Vibration in the Water Dimer Daniel P. Schofield, Joseph R. Lane, and Henrik G. Kjaergaard pp 567–572 DOI: 10.1021/jp063512u Supporting Info

Electronic Properties of Si and Ge Atoms Doped In Clusters: InnSim and InnGem Minoru Akutsu, Kiichirou Koyasu, Junko Atobe, Ken Miyajima, Masaaki Mitsui, and Atsushi Nakajima pp 573–577 DOI: 10.1021/jp065921w

Solvent Effect on the Electronic Spectra of Azine Dyes under Alkaline Condition Soumen Basu, Sudipa Panigrahi, Snigdhamayee Praharaj, Sujit Kumar Ghosh, Surojit Pande, Subhra Jana, Anjali Pal, and Tarasankar Pal pp 578–583 DOI: 10.1021/jp065740u Supporting Info

Computational Studies on the Kinetics and Mechanisms for NH3 Reactions with ClOx (x = 0−4) Radicals Z. F. Xu and M. C. Lin pp 584–590 DOI: 10.1021/jp065397t Supporting Info

Absolute Rate Calculations. Proton Transfers in Solution Monica Barroso, Luis G. Arnaut, and Sebastião J. Formosinho pp 591–602 DOI: 10.1021/jp065458n Supporting Info

Infrared Spectra of Chlorinated Ethylene Cations: C2Cl4+, C2HCl3+, 1,1-C2H2Cl2+, and trans-C2H2Cl2+ in Solid Argon Han Zhou, Yu Gong, and Mingfei Zhou pp 603–609 DOI: 10.1021/jp066618y

Periodic CO and CO2 Evolution in the Oscillatory Briggs-Rauscher Reaction Gabriella Szabó, Alexandra Csavdári, Lavinia Onel, Gelu Bourceanu, Zoltán Noszticzius, and Maria Wittmann pp 610–612 DOI: 10.1021/jp067070y

Overall Rate Constant Measurements of the Reaction of Hydroxy- and Chloroalkylperoxy Radicals Derived from Methacrolein and Methyl Vinyl Ketone with Nitric Oxide Hong Yuan Hsin and Matthew J. Elrod pp 613–619 DOI: 10.1021/jp0665574

Oxidation of Oleic Acid and Oleic Acid/Sodium Chloride(aq) Mixture Droplets with Ozone: Changes of Hygroscopicity and Role of Secondary Reactions Hui-Ming Hung and Parisa Ariya pp 620–632 DOI: 10.1021/jp0654563

Theoretical Investigation of Substrate Effect on Deliquescence Relative Humidity of NaCl Particles Yonggang Gao, Liya E. Yu, and Shing Bor Chen pp 633–639 DOI: 10.1021/jp0654967

Experimental and Theoretical Studies of the Kinetics of the Reactions of OH and OD with 2-Methyl-3-buten-2-ol between 300 and 415 K at Low Pressure Munkhbayar Baasandorj and Philip S. Stevens pp 640–649 DOI: 10.1021/jp066286x Supporting Info

Symmetry-Adapted Perturbation Theory Analysis of the N···HX Hydrogen Bonds Jarosław J. Panek and Aneta Jezierska pp 650–655 DOI: 10.1021/jp063217+ Supporting Info

Valence of D5h C50 Fullerene Zijian Xu, Jiaguang Han, Zhiyuan Zhu, and Wei Zhang pp 656–665 DOI: 10.1021/jp064500b Supporting Info

Microsolvation Pattern of the Hydrated Radical Anion of Uracil: U-(H2O)n (n = 3−5) Xiaoguang Bao, Guoming Liang, Ning-Bew Wong, and Jiande Gu pp 666–672 DOI: 10.1021/jp064761l Supporting Info

Selenocysteine versus Cysteine Reactivity: A Theoretical Study of Their Oxidation by Hydrogen Peroxide Bruno Cardey and Mironel Enescu pp 673–678 DOI: 10.1021/jp0658445 Supporting Info

Molecular Mechanism for H2 Release from BH3NH3, Including the Catalytic Role of the Lewis Acid BH3 Minh Tho Nguyen, Vinh Son Nguyen, Myrna H. Matus, G. Gopakumar, and David A. Dixon pp 679–690 DOI: 10.1021/jp066175y Supporting Info

Pentazole-Based Energetic Ionic Liquids: A Computational Study Ian S. O. Pimienta, Sherrie Elzey, Jerry A. Boatz, and Mark S. Gordon pp 691–703 DOI: 10.1021/jp0663006

The Conversion among Various B4C Clusters: A Density Functional Theoretical Study Chunhui Liu, Mingsheng Tang, and Hongming Wang pp 704–709 DOI: 10.1021/jp0664115

Electrostatic Potential Minimum of the Aromatic Ring as a Measure of Substituent Constant Cherumuttathu H. Suresh and Shridhar R. Gadre pp 710–714 DOI: 10.1021/jp066917n Supporting Info

Origin of the Nonplanarity of Tetrafluoro Cyclobutadiene, C4F4 Prasenjit Seal and Swapan Chakrabarti pp 715–718 DOI: 10.1021/jp067828d Supporting Info

Direct-Dynamics VTST Study of the [1,7] Hydrogen Shift in 7-Methylocta-1,3(Z),5(Z)-triene. A Model System for the Hydrogen Transfer Reaction in Previtamin D3 S. Hosein Mousavipour, Antonio Fernández-Ramos, Rubén Meana-Pañeda, Emilio Martínez-Núñez, Saulo A. Vázquez, and Miguel A. Ríos pp 719–725 DOI: 10.1021/jp0665269

High-Resolution ESR Study of the H···CH3, H···CHD2, D···CH2D, and D···CD3 Radical Pairs in Solid Argon Kenji Komaguchi, Kotaro Nomura, and Masaru Shiotani pp 726–733 DOI: 10.1021/jp063723z

Computational Investigation of the Conrotatory and Disrotatory Isomerization Channels of Bicyclo[1.1.0]butane to Buta-1,3-diene: A Completely Renormalized Coupled-Cluster Study Armaan Kinal and Piotr Piecuch pp 734–742 DOI: 10.1021/jp065721k Supporting Info

Issue 05

Ultrafast Structural Dynamics of Water Induced by Dissipation of Vibrational Energy Satoshi Ashihara, Nils Huse, Agathe Espagne, Erik T. J. Nibbering, and Thomas Elsaesser pp 743–746 DOI: 10.1021/jp0676538

Theoretical Study of the Oxidation Reactions of Methylacrylic Acid and Methyl Methacrylate by Triplet O2 Guixiu Wang, Dongju Zhang, Xiaohong Xu, and Jianhua Zhou pp 747–752 DOI: 10.1021/jp064418g

Magnitude and Nature of Interactions in Benzene−X (X = Ethylene and Acetylene) in the Gas Phase: Significantly Different CH/π Interaction of Acetylene As Compared with Those of Ethylene and Methane Kenta Shibasaki, Asuka Fujii, Naohiko Mikami, and Seiji Tsuzuki pp 753–758 DOI: 10.1021/jp065076h Supporting Info

Excited-State Dynamics of trans,trans-Distyrylbenzene: Transient Anisotropy and Excitation Energy Dependence Feng-Cheng Hsu, Michitoshi Hayashi, Houng-Wei Wang, Sheng Hsien Lin, and Juen-Kai Wang pp 759–763 DOI: 10.1021/jp0652897

Dissociation and Recombination in the Photochemical Decay of Carbonyl Cyanide CO(CN)2 in Cryogenic Matrixes H. U. Suter, R. Pfister, A. Furlan, and J. Robert Huber pp 764–769 DOI: 10.1021/jp065731l

Stepwise Laser Photolysis Studies of β-Bond Cleavage in Highly Excited Triplet States of Biphenyl Derivatives Having C−O Bonds Minoru Yamaji, Akiko Kojima, and Seiji Tobita pp 770–776 DOI: 10.1021/jp065782i Supporting Info

Experimental Evidence for the Curve Crossing Mechanism for Collisional Excitation in keV N2+•/He Collisions by Emission Spectroscopy Clement Poon and Paul M. Mayer pp 777–782 DOI: 10.1021/jp066755v Supporting Info

Quasiclassical Trajectory Study of the Vibrational Quenching of Hydroxyl Radicals through Collision with O Atoms Raji Viswanathan, Michelle Dolgos, and Robert J. Hinde pp 783–792 DOI: 10.1021/jp0667947

An Experimental Raman and Theoretical DFT Study on the Self-Association of Acrylonitrile Jose M. Alía, Howell G. M. Edwards, W. Ronald Fawcett, and Thomas G. Smagala pp 793–804 DOI: 10.1021/jp0663210

Simulation of X-ray Absorption Near Edge Spectra of Organometallic Compounds in the Ground and Optically Excited States R. K. Pandey and Shaul Mukamel pp 805–816 DOI: 10.1021/jp0627022

Matrix Isolation and Computational Study of the Photochemistry of 1,3,2,4-Benzodithiadiazine Nina P. Gritsan, Elena A. Pritchina, Thomas Bally, Alexander Yu. Makarov, and Andrey V. Zibarev pp 817–824 DOI: 10.1021/jp063977k Supporting Info

Vibrational Spectra, DFT Calculations, Unusual Structure, Anomalous CH2 Wagging and Twisting Modes, and Phase-Dependent Conformation of 1,3-Disilacyclobutane Mohamed Z. M. Rishard, Richard M. Irwin, and Jaan Laane pp 825–831 DOI: 10.1021/jp064480d

Investigation of Ethyl Peroxy Radical Conformers via Cavity Ringdown Spectroscopy of the Ã- Electronic Transition Patrick Rupper, Erin N. Sharp, György Tarczay, and Terry A. Miller pp 832–840 DOI: 10.1021/jp066464m

Push−Pull Bithienyl Chromophore with an Unusual Transverse Path of Conjugation Rocío Ponce Ortiz, Reyes Malavé Osuna, Víctor Hernández, and Juan T. López Navarrete, Barbara Vercelli and Gianni Zotti, Víktor V. Sumerin, Elizabeth S. Balenkova, and Valentine G. Nenajdenko pp 841–851 DOI: 10.1021/jp0666176 Supporting Info

Vibronic Interaction in Metalloporphyrin π-Anion Radicals Kazunari Yoshizawa, Tomonori Nakayama, Takashi Kamachi, and Pawel M. Kozlowski pp 852–857 DOI: 10.1021/jp0666479 Supporting Info

Spectroscopic Investigation of the Structures of Dialkyl Tartrates and Their Cyclodextrin Complexes Peng Zhang and Prasad L. Polavarapu pp 858–871 DOI: 10.1021/jp065847h Supporting Info

Oxidation and Decomposition Kinetics of Thiourea Oxides Qingyu Gao, Bing Liu, Lianhe Li, and Jichang Wang pp 872–877 DOI: 10.1021/jp063956q Supporting Info

Magnetic Field Effect on Photoinduced Electron Transfer between Dibenzo[a,c]phenazine and Different Amines in Acetonitrile−Water Mixture Debarati Dey, Adity Bose, Manas Chakraborty, and Samita Basu pp 878–884 DOI: 10.1021/jp0661802 Supporting Info

One Dimensional Chemical Signal Diode Constructed with Two Nonexcitable Barriers Joanna N. Gorecka, Jerzy Gorecki, and Yasuhiro Igarashi pp 885–889 DOI: 10.1021/jp0662404

Pitfall of an Initial Rate Study: On the Kinetics and Mechanism of the Reaction of Periodate with Iodide Ions in a Slightly Acidic Medium Attila K. Horváth pp 890–896 DOI: 10.1021/jp067277r Supporting Info

Reaction of HO with Glycolaldehyde, HOCH2CHO: Rate Coefficients (240−362 K) and Mechanism Rosalin Karunanandan, Dirk Hölscher, Terry J. Dillon, Abraham Horowitz, and John N. Crowley, Luc Vereecken and Jozef Peeters pp 897–908 DOI: 10.1021/jp0649504

Atmospheric Chemistry of CF3CH=CH2 and C4F9CH=CH2: Products of the Gas-Phase Reactions with Cl Atoms and OH Radicals T. Nakayama, K. Takahashi, Y. Matsumi, A. Toft, M. P. Sulbaek Andersen, O. J. Nielsen, R. L. Waterland, R. C. Buck, M. D. Hurley, and T. J. Wallington pp 909–915 DOI: 10.1021/jp066736l

Products of the Gas-Phase Reactions of OH Radicals with (C2H5O)2P(S)CH3 and (C2H5O)3PS Ernesto C. Tuazon, Sara M. Aschmann, and Roger Atkinson pp 916–924 DOI: 10.1021/jp067274e

Uptake Measurements of Ethanol on Ice Surfaces and on Supercooled Aqueous Solutions Doped with Nitric Acid between 213 and 243 K M. Kerbrat, S. Le Calvé, and Ph. Mirabel pp 925–931 DOI: 10.1021/jp0635011

Dendrimer−Tetrachloroplatinate Precursor Interactions. 1. Hydration of Pt(II) Species and PAMAM Outer Pockets Francisco Tarazona-Vasquez and Perla B. Balbuena pp 932–944 DOI: 10.1021/jp065014r Supporting Info

Dendrimer-Tetrachloroplatinate Precursor Interactions. 2. Noncovalent Binding in PAMAM Outer Pockets Francisco Tarazona-Vasquez and Perla B. Balbuena pp 945–953 DOI: 10.1021/jp065016b Supporting Info

The Lowest Singlet (n,π*) and (π,π*) Excited States of the Hydrogen-Bonded Complex between Water and Pyrazine Zheng-Li Cai and Jeffrey R. Reimers pp 954–962 DOI: 10.1021/jp0658142 Supporting Info

Density Functional Theory Investigation of Hydrogen Bonding Effects on the Oxygen, Nitrogen and Hydrogen Electric Field Gradient and Chemical Shielding Tensors of Anhydrous Chitosan Crystalline Structure Mehdi D. Esrafili, Fatemeh Elmi, and Nasser L. Hadipour pp 963–970 DOI: 10.1021/jp066761r

Model Study on the Pyridine−Dewar Pyridine and Some Related Photoisomerization Reactions Ming-Der Su pp 971–975 DOI: 10.1021/jp064928a Supporting Info

The Gas-Phase Hydrogen-Bonded Complex between Ozone and Hydroperoxyl Radical. A Theoretical Study Alex Mansergas and Josep M. Anglada pp 976–981 DOI: 10.1021/jp066211t Supporting Info

Mechanisms of the Reactions of W and W+ with NOx (x = 1, 2): A Computational Study Hsin-Tsung Chen, Djamaladdin G. Musaev, Stephan Irle, and M. C. Lin pp 982–991 DOI: 10.1021/jp067238f Supporting Info

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: p 992 DOI: 10.1021/jp068794c

Issue 06

Excited-State Deactivation of Branched Two-Photon Absorbing Chromophores: A Femtosecond Transient Absorption Investigation Guda Ramakrishna and Theodore Goodson, III pp 993–1000 DOI: 10.1021/jp064004n Supporting Info

Structure of the Jet-Cooled 1-Naphthol Dimer Studied by IR Dip Spectroscopy: Cooperation between the π−π Interaction and the Hydrogen Bonding Morihisa Saeki, Shun-ichi Ishiuchi, Makoto Sakai, and Masaaki Fujii pp 1001–1005 DOI: 10.1021/jp0668910

Hydrogen Bonding Interactions of Pyridine•+ with Water: Stepwise Solvation of Distonic Cations Yehia Ibrahim, Ridha Mabrouki, Michael Meot-Ner, and M. Samy El-Shall pp 1006–1014 DOI: 10.1021/jp067390h

Direct Measurement and Theoretical Calculation of the Rate Coefficient for Cl + CH3 in the Range from T = 202−298 K James K. Parker, Walter A. Payne, Regina J. Cody, Fred L. Nesbitt, and Louis J. Stief, Stephen J. Klippenstein, Lawrence B. Harding pp 1015–1023 DOI: 10.1021/jp066231v Supporting Info

Electron Attachment to SF5X Compounds: SF5C6H5, SF5C2H3, S2F10, and SF5Br, 300−550 K Thomas M. Miller, A. A. Viggiano, William R. Dolbier, Jr., Tatiana A. Sergeeva, and Jeffrey F. Friedman pp 1024–1029 DOI: 10.1021/jp066656h Supporting Info

Vibrationally Resolved Photoelectron Spectroscopy of BO- and BO2-: A Joint Experimental and Theoretical Study Hua-Jin Zhai, Lei-Ming Wang, Si-Dian Li, and Lai-Sheng Wang pp 1030–1035 DOI: 10.1021/jp0666939

Dual Fluorescence of 2-Methoxyanthracene Derivatives Martin Albrecht, Cornelia Bohne, Anton Granzhan, Heiko Ihmels, Tamara C. S. Pace, Alexander Schnurpfeil, Michael Waidelich, and Chang Yihwa pp 1036–1044 DOI: 10.1021/jp0654819 Supporting Info

Vibrational Absorption and Circular Dichroism Studies of (−)-Camphanic Acid Thierry Buffeteau, Dominique Cavagnat, Aude Bouchet, and Thierry Brotin pp 1045–1051 DOI: 10.1021/jp066402w Supporting Info

Estimation of the Activation Energy in the Belousov−Zhabotinsky Reaction by Temperature Effect on Excitable Waves Jinzhong Zhang, Luqun Zhou, and Qi Ouyang pp 1052–1056 DOI: 10.1021/jp0665978

Removal of NO in NO/N2, NO/N2/O2, NO/CH4/N2, and NO/CH4/O2/N2 Systems by Flowing Microwave Discharges José L. Hueso, Agustín R. González-Elipe, José Cotrino, and Alfonso Caballero pp 1057–1065 DOI: 10.1021/jp063315v

Kinetics and Mechanism of Peroxyl Radical Reactions with Nitroxides Sara Goldstein and Amram Samuni pp 1066–1072 DOI: 10.1021/jp0655975

The Oxidation of Oleate in Submicron Aqueous Salt Aerosols: Evidence of a Surface Process V. Faye McNeill, Glenn M. Wolfe, and Joel A. Thornton pp 1073–1083 DOI: 10.1021/jp066233f Supporting Info

Pauling Resonant Structures in Real Space through Electron Number Probability Distributions A. Martín Pendás, E. Francisco, and M. A. Blanco pp 1084–1090 DOI: 10.1021/jp064600h

Are Halide···Halide Contacts a Feature of Rock-Salts Only? Yulia V. Nelyubina, Mikhail Yu. Antipin, and Konstantin A. Lyssenko pp 1091–1095 DOI: 10.1021/jp066049u Supporting Info

Chiral Recognition in Diaziridine Clusters and the Problem of Racemization Waves Ibon Alkorta and Jose Elguero, Krzysztof Zborowski pp 1096–1103 DOI: 10.1021/jp0669916

Pyridylthiazoles: Highly Luminescent Heterocyclic Compounds Ulrich-W. Grummt, Dieter Weiss, Eckhard Birckner, and R. Beckert pp 1104–1110 DOI: 10.1021/jp0672003 Supporting Info

DFT Study on the Stabilities of the Heterofullerenes Sc3N@C67B, Sc3N@C67N, and Sc3N@C66BN Jin Qiang Hou and Hong Seok Kang pp 1111–1116 DOI: 10.1021/jp065097b

Laser Flash Photolysis of 1,2-Diketopyracene and a Theoretical Study of the Phenolic Hydrogen Abstraction by the Triplet State of Cyclic α-Diketones Nanci C. de Lucas, Rodrigo J. Correa, Ana Carla C. Albuquerque, Caio L. Firme, Simon J. Garden, Ada Ruth Bertoti, and José C. Netto-Ferreira pp 1117–1122 DOI: 10.1021/jp065675o

A Quantitative Scale for the Degree of Aromaticity and Antiaromaticity: A Comparison of Theoretical and Experimental Enthalpies of Hydrogenation Zoltán Mucsi, Béla Viskolcz, and Imre G. Csizmadia pp 1123–1132 DOI: 10.1021/jp0657686 Supporting Info

Detailed Dynamics of the Photodissociation of Cyclobutane Yusheng Dou, Yibo Lei, Anyang Li, Zhenyi Wen, Ben R. Torralva, Glenn V. Lo, and Roland E. Allen pp 1133–1137 DOI: 10.1021/jp066422y

Density Functional Theory Study of the Conformational, Electronic, and Antioxidant Properties of Natural Chalcones David Kozlowski, Patrick Trouillas, Claude Calliste, Philippe Marsal, Roberto Lazzaroni, and Jean-Luc Duroux pp 1138–1145 DOI: 10.1021/jp066496+

Resolution of Identity Density Functional Theory Augmented with an Empirical Dispersion Term (RI-DFT-D): A Promising Tool for Studying Isolated Small Peptides Jiří Černý, Petr Jureka, Pavel Hobza, and Haydée Valdés pp 1146–1154 DOI: 10.1021/jp066504m Supporting Info

QTAIM Study of Strong H-Bonds with the O−H···A Fragment (A = O, N) in Three-Dimensional Periodical Crystals M. V. Vener, A. V. Manaev, A. N. Egorova, and V. G. Tsirelson pp 1155–1162 DOI: 10.1021/jp067057d

Issue 07

Frequency- and Time-Resolved Coherence Transfer Spectroscopy Mark A. Rickard, Andrei V. Pakoulev, Nathan A. Mathew, Kathryn M. Kornau, and John C. Wright pp 1163–1166 DOI: 10.1021/jp0677804

Potential Role of the Nitroacidium Ion on HONO Emissions from the Snowpack Stig Hellebust, Tristan Roddis, and John R. Sodeau pp 1167–1171 DOI: 10.1021/jp068264g

Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2 P. J. S. B. Caridade, L. A. Poveda, S. P. J. Rodrigues, and A. J. C. Varandas pp 1172–1178 DOI: 10.1021/jp066898h

Anisotropic Reorientation of 9-Methylpurine and 7-Methylpurine Molecules in Methanol Solution Studied by Combining 13C and 14N Nuclear Spin Relaxation Data and Quantum Chemical Calculations Dmytro Kotsyubynskyy and Adam Gryff-Keller pp 1179–1187 DOI: 10.1021/jp066887o Supporting Info

Highly Efficient Triplet Chain Isomerization of Dewar Benzenes: Adiabatic Rate Constants from Cage Kinetics Paul B. Merkel, Yeonsuk Roh, Joseph P. Dinnocenzo, Douglas R. Robello, and Samir Farid pp 1188–1199 DOI: 10.1021/jp067485j Supporting Info

Quenching and Vibrational Relaxation of SO(B3Σ-, v‘ ≤ 3) by Collisions with Ar and N2 Takayuki Hatano, Shinji Watanabe, Hidekazu Fujii, Ikuo Tokue, and Katsuyoshi Yamasaki pp 1200–1206 DOI: 10.1021/jp066907m

Quantifying the Photoinduced Release of Nitric Oxide from N,N‘-Bis(carboxymethyl)-N,N‘-dinitroso-1,4-phenylenediamine. Effect of Reducing Agents on the Mechanism of the Photoinduced Reactions Maria Zulema Cabail, Valerie Moua, Elisha Bae, Andrew Meyer, and A. Andrew Pacheco pp 1207–1213 DOI: 10.1021/jp065487y Supporting Info

Spectroscopic Characterization of the Isolated SF6- and C4F8- Anions: Observation of Very Long Harmonic Progressions in Symmetric Deformation Modes upon Photodetachment Joseph C. Bopp, Joseph R. Roscioli, and Mark A. Johnson, Thomas M. Miller and A. A. Viggiano, Stephanie M. Villano, Scott W. Wren, and W. Carl Lineberger pp 1214–1221 DOI: 10.1021/jp0665372

CO2 Absorption in Aqueous Solutions of Alkanolamines: Mechanistic Insight from Quantum Chemical Calculations Bjørnar Arstad, Richard Blom, and Ole Swang pp 1222–1228 DOI: 10.1021/jp065301v Supporting Info

Reactivity between Biphenyl and Precursor of Solvated Electrons in Tetrahydrofuran Measured by Picosecond Pulse Radiolysis in Near-Ultraviolet, Visible, and Infrared Akinori Saeki, Takahiro Kozawa, Yuko Ohnishi, and Seiichi Tagawa pp 1229–1235 DOI: 10.1021/jp067520m

Infrared Hole Burning of Crown Ether 18-c-6 Ammonium Ion Complexes Christopher Endicott and Herbert L. Strauss pp 1236–1244 DOI: 10.1021/jp0658795 Supporting Info

Experimental Gas-Phase Basicity Scale of Superbasic Phosphazenes Ivari Kaljurand, Ilmar A. Koppel, Agnes Kütt, Eva-Ingrid Rõõm, Toomas Rodima, Ivar Koppel, Masaaki Mishima, and Ivo Leito pp 1245–1250 DOI: 10.1021/jp066182m Supporting Info

Solvent Effects on the Resonance Raman and Hyper-Raman Spectra and First Hyperpolarizability of N,N-Dipropyl-p-nitroaniline Lian C. T. Shoute, Robin Helburn, and Anne Myers Kelley pp 1251–1258 DOI: 10.1021/jp066599s

Synthesis and Characterization of (E)- and (Z)-3-Mercapto-2-propenenitrile. Microwave Spectrum of the Z-Isomer George C. Cole, Harald Møllendal, Brahim Khater, and Jean-Claude Guillemin pp 1259–1264 DOI: 10.1021/jp0672508 Supporting Info

Pattern Formation Induced by Internal Microscopic Fluctuations Hongli Wang, Zhengping Fu, Xinhang Xu, and Qi Ouyang pp 1265–1270 DOI: 10.1021/jp0674064

Pulsed Laser Photolysis Vacuum UV Laser-Induced Fluorescence Kinetic Study of the Gas-Phase Reactions of Cl(2P3/2) Atoms with C3−C6 Ketones Kenshi Takahashi, Erika Iwasaki, and Yutaka Matsumi, Timothy J. Wallington pp 1271–1276 DOI: 10.1021/jp066410c

Photolysis of Polycyclic Aromatic Hydrocarbons on Water and Ice Surfaces T. F. Kahan and D. J. Donaldson pp 1277–1285 DOI: 10.1021/jp066660t

Kinetics, Products, and Stereochemistry of the Reaction of Chlorine Atoms with cis- and trans-2-Butene in 10−700 Torr of N2 or N2/O2 Diluent at 297 K E. W. Kaiser, C. J. Donahue, I. R. Pala, T. J. Wallington, and M. D. Hurley pp 1286–1299 DOI: 10.1021/jp067317r

Ab Initio Study of Bonding between Nucleophilic Species and the Nitroso Group Gabriel da Silva, Eric M. Kennedy, and Bogdan Z. Dlugogorski pp 1300–1306 DOI: 10.1021/jp054266+ Supporting Info

Ab Initio Spin−Orbit Configuration Interaction Calculations for High-Lying States of the HeNe Quasimolecule Robert J. Buenker, Heinz-Peter Liebermann, and Alexander Z. Devdariani pp 1307–1318 DOI: 10.1021/jp064987o

Comparison of Static First Hyperpolarizabilities Calculated with Various Quantum Mechanical Methods C. M. Isborn, A. Leclercq, F. D. Vila, L. R. Dalton, J. L. Brédas, B. E. Eichinger, and B. H. Robinson pp 1319–1327 DOI: 10.1021/jp064096g

Theoretical Study of One- and Two-Photon Absorption Properties of Octupolar D2d and D3 Bipyridyl Metal Complexes Xiang-Biao Zhang, Ji-Kang Feng, and Ai-Min Ren pp 1328–1338 DOI: 10.1021/jp0669097 Supporting Info

Theoretical Study of Structure, Vibrational Frequencies, and Electronic Spectra of Dibenzofuran and Its Polychlorinated Derivatives Ivan Ljubić and Aleksandar Sabljić pp 1339–1350 DOI: 10.1021/jp0676336 Supporting Info

Application of Schrödinger Equation to Study the Tunnelling Dynamics of Proton Transfer in the Hydrogen Bond of 2,5-Dinitrobenzoic Acid: Proton T1, T1ρ, and Deuteron T1 Relaxation Methods L. Latanowicz and W. Medycki pp 1351–1357 DOI: 10.1021/jp0648442

Electrophilicity-Based Charge Transfer Descriptor J. Padmanabhan, R. Parthasarathi, V. Subramanian, and P. K. Chattaraj pp 1358–1361 DOI: 10.1021/jp0649549

Vinyl Hydrogen Acidities of Two Stereoisomers David A. Walthall and John I. Brauman pp 1362–1367 DOI: 10.1021/jp0666075

Gas-Phase Structure and Conformational Properties of 3,3,6,6-Tetramethyl-1,2,4,5-Tetroxane Sergey A. Shlykov, Nina I. Giricheva, Gladys N. Eyler, and Heinz Oberhammer pp 1368–1373 DOI: 10.1021/jp067763e

Comment on “Do NAD and NAT Form in Liquid Stratospheric Aerosols by Pseudoheterogeneous Nucleation?” Azadeh Tabazadeh pp 1374–1375 DOI: 10.1021/jp065787f

Reply to “Comment on ‘Do NAD and NAT Form in Liquid Stratospheric Aerosols by Pseudoheterogeneous Nucleation?'” Daniel A. Knopf pp 1376–1377 DOI: 10.1021/jp066423q

Intrinsic Anion Oxidation Potentials Patrik Johansson pp 1378–1379 DOI: 10.1021/jp070202i Supporting Info

Issue 08

Phosphorescent Resonant Energy Transfer between Iridium Complexes Dorothee Wasserberg, Stefan C. J. Meskers, and René A. J. Janssen pp 1381–1388 DOI: 10.1021/jp066055q

Nonempirical Statistical Theory for Atomic Evaporation from Nonrigid Clusters: Applications to the Absolute Rate Constant and Kinetic Energy Release Mikiya Fujii and Kazuo Takatsuka pp 1389–1402 DOI: 10.1021/jp067110y

Photoisomerization and Thermal Isomerization of Arylazoimidazoles Joe Otsuki, Kazuya Suwa, Kamal Krishna Sarker, and Chittaranjan Sinha pp 1403–1409 DOI: 10.1021/jp066816p Supporting Info

Enhancement of Structural Fluctuation in the Region Connecting Two Kinds of Critical Points in Temperature−Pressure−Composition Three-Dimensional Phase Diagram: Raman Studies of Benzene/CO2 Binary Systems up to Supercritical Region Hideyuki Nakayama, Miki Murai, Mariko Tono-oka, Kumiko Masuda, and Kikujiro Ishii pp 1410–1418 DOI: 10.1021/jp0651485

Electron Transfer Reactions of Peroxydisulfate and Fluoroxysulfate Reactions with the Cyanide Complexes M(CN)n4- (M=Fe(II), Ru(II), Os(II), Mo(IV), and W(IV)) Ulrik Kläning, Jørgen R. Byberg, and Kim Daasbjerg, Knud Sehested, Evan H. Appelman pp 1419–1425 DOI: 10.1021/jp0654157

Elucidation of Control Mechanisms Discovered during Adaptive Manipulation of [Ru(dpb)3](PF6)2 Emission in the Solution Phase Matthew A. Montgomery and Niels H. Damrauer pp 1426–1433 DOI: 10.1021/jp065962s Supporting Info

Direct Time-Resolved Study of the Gas-Phase Reactions of Germylene with Ethyl- and Diethylgermane: Absolute Rate Constants, Temperature Dependences, and Mechanism Rosa Becerra, Sergey E. Boganov, Mikhail P. Egorov, Irina V. Krylova, and Oleg M. Nefedov, Robin Walsh pp 1434–1440 DOI: 10.1021/jp0661948

Time-Resolved Resonance Raman Study of the Reaction of the 2-Fluorenylnitrenium Ion with 2-Fluorenylazide Jiadan Xue, Zhen Guo, Pik Ying Chan, Lai Man Chu, Tracy Yuen Sze But, and David Lee Phillips pp 1441–1451 DOI: 10.1021/jp066699y Supporting Info

Translational Diffusion Constants of the Amino Acids: Measurement by NMR and Their Use in Modeling the Transport of Peptides Markus W. Germann, Tierre Turner, and Stuart A. Allison pp 1452–1455 DOI: 10.1021/jp068217o

Rapid and Accurate Estimation of Densities of Room-Temperature Ionic Liquids and Salts Chengfeng Ye and Jean'ne M. Shreeve pp 1456–1461 DOI: 10.1021/jp066202k Supporting Info

Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase. 1. Thermodynamics Yingbin Ge and Mark S. Gordon, Francine Battaglia, Rodney O. Fox pp 1462–1474 DOI: 10.1021/jp065453q Supporting Info

Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase. 2. Reaction Paths and Transition States Yingbin Ge and Mark S. Gordon, Francine Battaglia, Rodney O. Fox pp 1475–1486 DOI: 10.1021/jp065455a Supporting Info

Calculated Optoelectronic Properties of Ruthenium Tris-bipyridine Dyes Containing Oligophenyleneethynylene Rigid Rod Linkers in Different Chemical Environments M. J. Lundqvist, E. Galoppini, G. J. Meyer, and P. Persson pp 1487–1497 DOI: 10.1021/jp064219x Supporting Info

Structure and Dynamics of the Aniline−Argon Complex as Derived from its Potential Energy Surface Jan Makarewicz pp 1498–1507 DOI: 10.1021/jp0654866 Supporting Info

Interaction of Low-Energy Ions and Atoms of Light Elements with a Fluorinated Carbon Molecular Lattice Pavel V. Avramov and Boris I. Yakobson pp 1508–1514 DOI: 10.1021/jp066236s

A Comparative Investigation of Co2+ and Mn2+ Incorporation into Aluminophosphates by in Situ XAS and DFT Computation Mei Dong, Guofu Wang, Zhangfeng Qin, Jianguo Wang, Tao Liu, Shuping Yuan, and Haijun Jiao pp 1515–1522 DOI: 10.1021/jp066408l

On the Mechanism of Gas-Phase Reaction of C1−C3 Aliphatic Thiols + OH Radicals Armando Cruz-Torres and Annia Galano pp 1523–1529 DOI: 10.1021/jp0673415 Supporting Info

Topological Characterization of HXO2 (X = Cl, Br, I) Isomerization Xiaoyan Li, Yanli Zeng, Lingpeng Meng, and Shijun Zheng pp 1530–1535 DOI: 10.1021/jp067526b Supporting Info

The Effects of Hydrogen-Bonding Environment on the Polarization and Electronic Properties of Water Molecules M. Devereux and P. L. A. Popelier pp 1536–1544 DOI: 10.1021/jp067922u

The Guanine Tautomer Puzzle: Quantum Chemical Investigation of Ground and Excited States Christel M. Marian pp 1545–1553 DOI: 10.1021/jp068620v Supporting Info

Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations Gang Zhang and Charles B. Musgrave pp 1554–1561 DOI: 10.1021/jp061633o Supporting Info

Geometric Structure of X(AuPH3)4+ (X = N, P, As, Sb): Td or C4v? Hua Fang and Shu-Guang Wang pp 1562–1566 DOI: 10.1021/jp064656b

Issue 09

The Photochemical Rearrangement Pathways of Imidazoles: A Theoretical Study Ming-Der Su pp 1567–1574 DOI: 10.1021/jp065308c Supporting Info

Application of Global Kinetic Models to HMX β−δ Transition and Cookoff Processes Aaron P. Wemhoff, Alan K. Burnham, and Albert L. Nichols III pp 1575–1584 DOI: 10.1021/jp066168+

Dissociation of 1,1,1-Trifluoroethane Behind Reflected Shock Waves: Shock Tube/Time-of-Flight Mass Spectrometry Experiments Binod R. Giri and Robert S. Tranter pp 1585–1592 DOI: 10.1021/jp066232n Supporting Info

Characterization of Photoinduced Isomerization and Intersystem Crossing of the Cyanine Dye Cy3 Ke Jia, Yan Wan, and Andong Xia, Shayu Li, Fangbin Gong, and Guoqiang Yang pp 1593–1597 DOI: 10.1021/jp067843i

Structural, Photophysical, and Nonlinear Absorption Properties of trans-Di-arylalkynyl Platinum(II) Complexes with Phenyl and Thiophenyl Groups Per Lind, Dan Boström, Marcus Carlsson, Anders Eriksson, Eirik Glimsdal, Mikael Lindgren, and Bertil Eliasson pp 1598–1609 DOI: 10.1021/jp066569p Supporting Info

Rate Constants for the Reactions of Hydroxyl Radical with Several Fluoroethers by the Relative Rate Method Edmond W. Wilson, Jr., Wesley A. Hamilton, and Hillary R. Mount, William B. DeMore pp 1610–1617 DOI: 10.1021/jp068355d

Structure−Activity Relationship for the Addition of OH to (Poly)alkenes: Site-Specific and Total Rate Constants J. Peeters, W. Boullart, V. Pultau, S. Vandenberk, and L. Vereecken pp 1618–1631 DOI: 10.1021/jp066973o

OH, HO2, and Ozone Gaseous Diffusion Coefficients Andrey V. Ivanov, Sofia Trakhtenberg, Allan K. Bertram, Yulii M. Gershenzon, and Mario J. Molina pp 1632–1637 DOI: 10.1021/jp066558w

Investigating the Relationship between Infrared Spectra of Shared Protons in Different Chemical Environments: A Comparison of Protonated Diglyme and Protonated Water Dimer Sven Lammers and Markus Meuwly pp 1638–1647 DOI: 10.1021/jp065323h

On the Chemical Bonding of Gold in Auro-Boron Oxide Clusters AunBO- (n = 1−3) Dmitry Yu. Zubarev and Alexander I. Boldyrev, Jun Li, Hua-Jin Zhai and Lai-Sheng Wang pp 1648–1658 DOI: 10.1021/jp0657437 Supporting Info

On the Keto−Enol Tautomerization of Malonaldehyde: An Effective Fragment Potential Study Mark A. Freitag, Trenton L. Pruden, David R. Moody, James T. Parker, and Marcel Fallet pp 1659–1666 DOI: 10.1021/jp065979a Supporting Info

Calculations of the Optical Spectra of Hydrocarbon Radical Cations Based on Koopmans' Theorem Stephen F. Nelsen, Michael N. Weaver, Daisuke Yamazaki, Koichi Komatsu, Rajendra Rathore, and Thomas Bally pp 1667–1676 DOI: 10.1021/jp066384i Supporting Info

Influence of Silicon Defects on the Adsorption of Thiophene-like Compounds on Polycyclic Aromatic Hydrocarbons: A Theoretical Study Using Thiophene + Coronene as the Simplest Model Annia Galano pp 1677–1682 DOI: 10.1021/jp0665271

Inversed Stability Order in Keggin Polyoxothiometalate Isomers: A DFT Study of 12-Electron Reduced α, β, γ, δ, and ε [(MoO4)Mo12O12S12(OH)12]2- Anions Fu-Qiang Zhang, Xian-Ming Zhang, Hai-Shun Wu, Yong-Wang Li, and Haijun Jiao pp 1683–1687 DOI: 10.1021/jp066585m Supporting Info

Insights into the Strength and Origin of Halogen Bonding: The Halobenzene−Formaldehyde Dimer Kevin E. Riley and Kenneth M. Merz, Jr. pp 1688–1694 DOI: 10.1021/jp066745u Supporting Info

New Insight into the Gas-Phase Bimolecular Self-Reaction of the HOO Radical Josep M. Anglada, Santiago Olivella, and Albert Solé pp 1695–1704 DOI: 10.1021/jp066823d Supporting Info

Computational Study about Through-Bond and Through-Space Interactions in [2.2]Cyclophanes Giovanni F. Caramori and Sérgio E. Galembeck pp 1705–1712 DOI: 10.1021/jp066863h Supporting Info

Energetics of C−F, C−Cl, C−Br, and C−I Bonds in 2-Haloethanols. Enthalpies of Formation of XCH2CH2OH (X = F, Cl, Br, I) Compounds and of the 2-Hydroxyethyl Radical Carlos E. S. Bernardes and Manuel E. Minas da Piedade, Luísa M. P. F. Amaral, Ana I. M. C. L. Ferreira, and Manuel A. V. Ribeiro da Silva, Hermínio P. Diogo, Benedito J. Costa Cabral pp 1713–1720 DOI: 10.1021/jp0675678 Supporting Info

Ab Initio Equation of State of an Organic Molecular Crystal: 1,1-Diamino-2,2-dinitroethylene Frank J. Zerilli, Maija M. Kuklja pp 1721–1725 DOI: 10.1021/jp067709y

Heats of Formation of Diphosphene, Phosphinophosphinidene, Diphosphine, and Their Methyl Derivatives, and Mechanism of the Borane-Assisted Hydrogen Release Myrna H. Matus, Minh Tho Nguyen, and David A. Dixon pp 1726–1736 DOI: 10.1021/jp067892v Supporting Info

Issue 10

Photochromism of Photoenolizable Ketones in Quinoline and 1,8-Naphthyridine Series Studied by Time-Resolved Absorption Spectroscopy Stéphane Aloïse, Julien Réhault, Baptiste Moine, Olivier Poizat, and Guy Buntinx, Vladimir Lokshin, Magalie Valès, and André Samat pp 1737–1745 DOI: 10.1021/jp064397q

Multimode Jahn−Teller and Pseudo-Jahn−Teller Interactions in the Cyclopropane Radical Cation: Complex Vibronic Spectra and Nonradiative Decay Dynamics T. S. Venkatesan and S. Mahapatra, H.-D. Meyer, H. Köppel, and L. S. Cederbaum pp 1746–1761 DOI: 10.1021/jp0668347

Characterization of the Methoxy Carbonyl Radical Formed via Photolysis of Methyl Chloroformate at 193.3 nm M. J. Bell, K.-C. Lau, M. J. Krisch, D. I. G. Bennett, and L. J. Butler, F. Weinhold pp 1762–1770 DOI: 10.1021/jp066056i

Femtosecond Dynamics of the tert-Butyl Radical, t-C4H9 Bastian Noller, Raman Maksimenka, Ingo Fischer, Mario Armone, Bernd Engels, Christian Alcaraz, Lionel Poisson, and Jean-Michel Mestdagh pp 1771–1779 DOI: 10.1021/jp0660839 Supporting Info

From Ar Clustering Dynamics to Ar Solvation for Na+−Benzene M. Albertí, A. Aguilar, and J. M. Lucas, A. Laganà and F. Pirani pp 1780–1787 DOI: 10.1021/jp066928g

One-Electron Oxidation of Alcohols by the 1,3,5-Trimethoxybenzene Radical Cation in the Excited State during Two-Color Two-Laser Flash Photolysis Xichen Cai, Masanori Sakamoto, Mamoru Fujitsuka, and Tetsuro Majima pp 1788–1791 DOI: 10.1021/jp0669658

Double Quantum 1H MAS NMR Studies of Hydrogen-Bonded Protons and Water Dynamics in Materials Todd M. Alam, May Nyman, and Sarah K. McIntyre pp 1792–1799 DOI: 10.1021/jp066172l Supporting Info

Conformational Study of Tyramine and Its Water Clusters by Laser Spectroscopy Ilsun Yoon, Kwanyong Seo, Sungyul Lee, Yonghoon Lee, and Bongsoo Kim pp 1800–1807 DOI: 10.1021/jp066333l

Tryptophol Cation Conformations Studied with ZEKE Spectroscopy Quanli Gu, Swarna Basu, and J. L. Knee pp 1808–1813 DOI: 10.1021/jp067355a

Excited-State Intramolecular Proton Transfer in 2-(3‘-Hydroxy-2‘-pyridyl)benzoxazole. Evidence of Coupled Proton and Charge Transfer in the Excited State of Some o-Hydroxyarylbenzazoles Sonia Ríos Vázquez, M. Carmen Ríos Rodríguez, Manuel Mosquera, and Flor Rodríguez-Prieto pp 1814–1826 DOI: 10.1021/jp0653813

Hydration of Aprotic Donor Solvents Studied by Means of FTIR Spectroscopy Emilia Gojło, Teresa Gampe, Joanna Krakowiak, and Janusz Stangret pp 1827–1834 DOI: 10.1021/jp065599p

Hydroxyl Radical Self-Recombination Reaction and Absorption Spectrum in Water Up to 350 °C Ireneusz Janik and David M. Bartels, Charles D. Jonah pp 1835–1843 DOI: 10.1021/jp065992v Supporting Info

Species Connectivities and Reaction Mechanisms from Neutral Response Experiments F. Morán, M. O. Vlad, M. Bustos, J. C. Triviño, and J. Ross pp 1844–1851 DOI: 10.1021/jp0661793

Kinetics of Sulfur Oxide, Sulfur Fluoride, and Sulfur Oxyfluoride Anions with Atomic Species at 298 and 500 K Anthony J. Midey and A. A. Viggiano pp 1852–1859 DOI: 10.1021/jp066198c

Infrared Spectroscopic Observation of the Group 13 Metal Hydroxides, M(OH)1,2,3 (M =Al, Ga, In, and Tl) and HAl(OH)2 Xuefeng Wang and Lester Andrews* pp 1860–1868 DOI: 10.1021/jp066390e

Reaction of the Hydroxyl Radical with Phenol in Water Up to Supercritical Conditions Julien Bonin, Ireneusz Janik, Dorota Janik, and David M. Bartels pp 1869–1878 DOI: 10.1021/jp0665325 Supporting Info

Conformations of Dimethoxydimethylsilane: Matrix Isolation Infrared and ab Initio Studies V. Kavitha and K. S. Viswanathan pp 1879–1886 DOI: 10.1021/jp066837j

Electronic Gas-Phase Spectra of Larger Polyacetylene Cations Anatoly Dzhonson, Evan B. Jochnowitz, and John P. Maier pp 1887–1890 DOI: 10.1021/jp067439j

A Microwave and Quantum Chemical Study of (Trifluoromethyl)thiolacetic Acid, CF3COSH, a Compound with an Unusual Double-Minimum Potential Harald Møllendal pp 1891–1898 DOI: 10.1021/jp0677290 Supporting Info

Insight into the Nonlinear Absorbance of Two Related Series of Two-Photon Absorbing Chromophores Joy E. Rogers, Jonathan E. Slagle, Daniel G. McLean, Richard L. Sutherland, Mark C. Brant, James Heinrichs, Rachel Jakubiak, Ramamurthi Kannan, Loon-Seng Tan, and Paul A. Fleitz pp 1899–1906 DOI: 10.1021/jp070050r Supporting Info

Photochemical Aging of Secondary Organic Aerosol Particles Generated from the Oxidation of d-Limonene Maggie L. Walser, Jiho Park, Anthony L. Gomez, Ashley R. Russell, and Sergey A. Nizkorodov pp 1907–1913 DOI: 10.1021/jp066293l Supporting Info

Heterogeneous Chemistry of the NO3 Free Radical and N2O5 on Decane Flame Soot at Ambient Temperature: Reaction Products and Kinetics Federico Karagulian and Michel J. Rossi pp 1914–1926 DOI: 10.1021/jp0670891

Polarization-Consistent versus Correlation-Consistent Basis Sets in Predicting Molecular and Spectroscopic Properties Teobald Kupka and Carmay Lim pp 1927–1932 DOI: 10.1021/jp065008v Supporting Info

Environmental Effects on the Enhancement in Natural and Damaged DNA Nucleobase Acidity Because of Discrete Hydrogen-Bonding Interactions Ken C. Hunter and Stacey D. Wetmore pp 1933–1942 DOI: 10.1021/jp066641j Supporting Info

Origin of Near-Infrared Absorption and Large Second Hyperpolarizability in Oxyallyl Diradicaloids: A Three-State Model Approach K. Yesudas and K. Bhanuprakash pp 1943–1952 DOI: 10.1021/jp068900a Supporting Info

Electronic Structure of Vanadium Oxide. Neutral and Charged Species, VO0,± Evangelos Miliordos and Aristides Mavridis pp 1953–1965 DOI: 10.1021/jp067451b

Electrodonating and Electroaccepting Powers José L. Gázquez, Andrés Cedillo, and Alberto Vela pp 1966–1970 DOI: 10.1021/jp065459f

Theoretical and Experimental Investigation of the Thermochemistry of CrO2(OH)2(g) Elizabeth J. Opila, Dwight L. Myers, Nathan S. Jacobson, Ida M. B. Nielsen, Dereck F. Johnson, Jami K. Olminsky, and Mark D. Allendorf pp 1971–1980 DOI: 10.1021/jp0647380 Supporting Info

A Computational Study on the Interaction of the Nitric Oxide Ions NO+ and NO- with the Side Groups of the Aromatic Amino Acids Jesse J. Robinet, Cristina Baciu, Kyung-Bin Cho, and James W. Gauld pp 1981–1989 DOI: 10.1021/jp064799y Supporting Info

Electronic States of Sodium Dimer in Ammonia Clusters: Theoretical Study of Photoelectron Spectra for Na2-(NH3)n (n = 0−6) Kenro Hashimoto, Toshihiko Shimizu, and Kota Daigoku pp 1990–1997 DOI: 10.1021/jp0652188 Supporting Info

A Computational Study on the Stacking Interaction in Quinhydrone María J. González Moa, Marcos Mandado, and Ricardo A. Mosquera pp 1998–2001 DOI: 10.1021/jp0661701

Optimization of Algorithms for Ion Mobility Calculations Alexandre A. Shvartsburg, Stefan V. Mashkevich, Erin Shammel Baker, and Richard D. Smith pp 2002–2010 DOI: 10.1021/jp066953m

Supramolecular Silanol Chemistry in the Gas Phase. Topological (AIM) and Population (NBO) Analyses of Hydrogen-Bonded Complexes between H3SiOH and Selected O- and N-Acceptor Molecules Jens Beckmann and Simon Grabowsky pp 2011–2019 DOI: 10.1021/jp0672712 Supporting Info

Ring Current Effects in Crystals. Evidence from 13C Chemical Shift Tensors for Intermolecular Shielding in 4,7-Di-t-butylacenaphthene versus 4,7-Di-t-butylacenaphthylene Zhiru Ma, Merrill D. Halling, Mark S. Solum, James K. Harper, Anita M. Orendt, Julio C. Facelli, Ronald J. Pugmire, David M. Grant, Aaron W. Amick, and Lawrence T. Scott pp 2020–2027 DOI: 10.1021/jp068400h Supporting Info

Polarizability of Small Carbon Cluster Anions from First Principles Olga Guliamov and Leeor Kronik, Jan M. L. Martin pp 2028–2032 DOI: 10.1021/jp068443y Supporting Info

Comment on “Nature of the Chemical Bond in Protonated Methane” Charlotte E. Hinkle, Anne B. McCoy, Xinchuan Huang, and Joel M. Bowman pp 2033–2034 DOI: 10.1021/jp067486b

Issue 11

Charge-Transfer Transitions in Twisted Stilbenoids: Interchangeable Features and Generic Distinctions of Single- and Double-Bond Twists M. Dekhtyar and W. Rettig pp 2035–2039 DOI: 10.1021/jp0676484

Hydrogen Bonding between Formic Acid and Water: Complete Stabilization of the Intrinsically Unstable Conformer Kseniya Marushkevich, Leonid Khriachtchev, and Markku Räsänen pp 2040–2042 DOI: 10.1021/jp070363m

Picosecond Dynamics and Microheterogenity of Water + Dioxane Mixtures Simon Schrödle, Bernd Fischer, Hanspeter Helm, and Richard Buchner pp 2043–2046 DOI: 10.1021/jp070580n

Semiclassical Treatment of Thermally Activated Electron Transfer in the Inverted Region under the Fast Dielectric Relaxation Yi Zhao, MiaoMiao Han, WanZhen Liang, and Hiroki Nakamura pp 2047–2053 DOI: 10.1021/jp066565k

Ultrafast Electronic and Vibrational Energy Relaxation of Fe(acetylacetonate)3 in Solution Ermelinda M. S. Maçôas, Robertas Kananavicius, Pasi Myllyperkiö, Mika Pettersson, and Henrik Kunttu pp 2054–2061 DOI: 10.1021/jp066271z

Ab Initio Molecular Dynamics Simulation of the Energy-Relaxation Process of the Protonated Water Dimer Yusuke Yamauchi, Shiho Ozawa, and Hiromi Nakai pp 2062–2066 DOI: 10.1021/jp066570o

Influence of Single Impurity Atoms on the Structure, Electronic, and Magnetic Properties of Ni5 Clusters Petko St. Petkov, Georgi N. Vayssilov, Sven Krüger, and Notker Rösch pp 2067–2076 DOI: 10.1021/jp0675431 Supporting Info

Weakly Bound Complexes of N2O: An ab Initio Theoretical Analysis Toward the Design of N2O Receptors Mohammad Solimannejad, Ibon Alkorta and Jose Elguero pp 2077–2083 DOI: 10.1021/jp0675734 Supporting Info

Approximate Rate Constants for Nonideal Diffusion and Their Application in a Stochastic Model Jeffrey W. Bullard pp 2084–2092 DOI: 10.1021/jp0658391

Rotational Spectra of the Xe−(H2O)2 van der Waals Trimer: Xenon as a Probe of Electronic Structure and Dynamics Qing Wen and Wolfgang Jäger pp 2093–2097 DOI: 10.1021/jp0663863 Supporting Info

CH and C2 Measurements Imply a Radical Pool within a Pool in Acetylene Flames Keith Schofield and Martin Steinberg pp 2098–2114 DOI: 10.1021/jp0667689

Impact of Ligand Protonation on Eigen-Type Metal Complexation Kinetics in Aqueous Systems Herman P. van Leeuwen, Raewyn M. Town, and Jacques Buffle pp 2115–2121 DOI: 10.1021/jp0673009

Reactions of 2,2‘-Azinobis-(3-ethylbenzthiazoline-6-sulfonate) Dianion, ABTS2-, with •OH, (SCN)2•-, and Glycine or Valine Peroxyl Radicals Jerzy L. Gbicki and Magdalena Maciejewska pp 2122–2127 DOI: 10.1021/jp070086j

Estimation of Dye Configuration from Conventional Chiroptical Spectra of Porphyrin Integrates: Combination of Exciton Theory with Monte Carlo Molecular Structural Simulation Takeshi Yamamura, Takaharu Mori, Yoshiki Tsuda, Tomotaka Taguchi, and Norikazu Josha pp 2128–2138 DOI: 10.1021/jp065111k Supporting Info

Van der Waals Complexes of Small Molecules with Benzenoid Rings: Influence of Multipole Moments on Their Mutual Orientation Brijesh Kumar Mishra and N. Sathyamurthy pp 2139–2147 DOI: 10.1021/jp065584r Supporting Info

Geometries, Stabilities, and Growth Patterns of the Bimetal Mo2-doped Sin (n = 9−16) Clusters: A Density Functional Investigation Ju-Guang Han, Run-Ning Zhao, and Yuhua Duan pp 2148–2155 DOI: 10.1021/jp0661903

Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2 + Alkenyl Reaction Class Lam K. Huynh, Sylwester Panasewicz, Artur Ratkiewicz, and Thanh N. Truong pp 2156–2165 DOI: 10.1021/jp066659u

Spectroscopic and DFT Study of Tungstic Acid Peroxocomplexes Laura Barrio, José M. Campos-Martín, and José L. G. Fierro pp 2166–2171 DOI: 10.1021/jp066901x Supporting Info

Thiamin Deprotonation Mechanism. Carbanion Development Stabilized by the LUMOs of Thiazolium and Pyrimidylimine Working in Tandem and Release Governed by a H-Bond Switch Donald B. DuPré and John L. Wong pp 2172–2181 DOI: 10.1021/jp067308i Supporting Info

Quadratic Description of Conical Intersections: Characterization of Critical Points on the Extended Seam Fabrizio Sicilia, Lluís Blancafort, Michael J. Bearpark, and Michael A. Robb pp 2182–2192 DOI: 10.1021/jp067614w Supporting Info

Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules Wei Li, Shuhua Li, and Yuansheng Jiang pp 2193–2199 DOI: 10.1021/jp067721q Supporting Info

N-Nitrosation of Amines by NO2 and NO: A Theoretical Study Yi-Lei Zhao, Stephen L. Garrison, Carlos Gonzalez, William David Thweatt, and Manuel Marquez pp 2200–2205 DOI: 10.1021/jp0677703 Supporting Info

Analysis of Nuclear Quantum Effects on Hydrogen Bonding Chet Swalina, Qian Wang, Arindam Chakraborty, and Sharon Hammes-Schiffer pp 2206–2212 DOI: 10.1021/jp0682661 Supporting Info

Gas-Phase Reactivity of 2,7-Dimethyl-[1,2,4]-triazepine Thio Derivatives toward Cu+ Cation: A DFT Study Zaki Safi and Al Mokhtar Lamsabhi pp 2213–2219 DOI: 10.1021/jp068642h Supporting Info

Structure, Spectra, and Rearrangement Mechanism of PH2F3: Revisiting a Classic Problem in Structural Inorganic Chemistry Sébastien Villaume and Alain Strich, S. Ajith Perera and Rodney J. Bartlett pp 2220–2228 DOI: 10.1021/jp065362t

On the Foundations of Chemical Reactivity Theory Morrel H. Cohen, Adam Wasserman pp 2229–2242 DOI: 10.1021/jp066449h

Structure and Conformational Properties of N-Pentafluorosulfur(sulfuroxide difluoride imide) SF5N=S(O)F2: Vibrational Analysis, Gas Electron Diffraction, and Quantum Chemical Calculations Rosa M. S. Alvarez, Edgardo H. Cutin, Rüdiger Mews, and Heinz Oberhammer pp 2243–2247 DOI: 10.1021/jp068671s

Tautomeric and Conformational Properties of Malonamide, NH2C(O)−CH2−C(O)NH2: Electron Diffraction and Quantum Chemical Study Natalya V. Belova, Heinz Oberhammer, Georgiy V. Girichev, and Sergey A. Shlykov pp 2248–2252 DOI: 10.1021/jp0686801 Supporting Info

Issue 12

Structure and Energetics of the Hydronium Hydration Shells Omer Markovitch and Noam Agmon pp 2253–2256 DOI: 10.1021/jp068960g Supporting Info

Investigation of the S1/ICT → S0 Internal Conversion Lifetime of 4‘-apo-β-caroten-4‘-al and 8‘-apo-β-caroten-8‘-al: Dependence on Conjugation Length and Solvent Polarity Florian Ehlers, Duncan A. Wild, Thomas Lenzer, and Kawon Oum pp 2257–2265 DOI: 10.1021/jp0676888

Ion−Molecule Chemistry within Boron Tribromide Clusters: Experiment and Theory David A. Hales, Kathryn E. Kautzman, Nathan G. Williams, Pamela A. Haile, and Michael P. Barker pp 2266–2275 DOI: 10.1021/jp065272o Supporting Info

Relaxation Properties of Porphyrin, Diprotonated Porphyrin, and Isoelectronic Tetraoxaporphyrin Dication in the S2 State Agnese Marcelli, Paolo Foggi, Laura Moroni, Cristina Gellini, and Pier Remigio Salvi, Ivana Jelovica Badovinac pp 2276–2282 DOI: 10.1021/jp0686846

Unimolecular Reactions of Vibrationally Excited CF2ClCHFCH3 and CF2ClCHFCD3: Evidence for the 1,2-FCl Interchange Pathway M. O. Burgin, J. G. SimmonsJr., G. L. Heard, D. W. Setser, and B. E. Holmes pp 2283–2292 DOI: 10.1021/jp066722f Supporting Info

Spectroscopic and Theoretical Investigation of (R)-3-Methylcyclopentanone. The Effect of Solvent and Temperature on the Distribution of Conformers Watheq Al-Basheer, Richard M. Pagni, and Robert N. Compton pp 2293–2298 DOI: 10.1021/jp068320d

Quantum Chemical Study of Atomic Structure Evolution of Cox/C60 (x ≤ 2.8) Composites Pavel Avramov, Hiroshi Naramoto, Seiji Sakai, Kazumasa Narumi, Vasily Lavrentiev, and Yoshihito Maeda pp 2299–2306 DOI: 10.1021/jp0655874

Molecular Structural Formulas as One-Electron Density and Hamiltonian Operators: The VIF Method Extended Joseph D. Alia pp 2307–2318 DOI: 10.1021/jp065855y

The Nature of Halogen···Halide Synthons: Theoretical and Crystallographic Studies Firas F. Awwadi, Roger D. Willett, Kirk A. Peterson, and Brendan Twamley pp 2319–2328 DOI: 10.1021/jp0660684 Supporting Info

Intrinsic Flexing Abilities of Molecular Muscles Based on Tetrakis(2,3-thienylene): A Quantum Mechanical Study Carlos Alemán and Jordi Casanovas pp 2329–2335 DOI: 10.1021/jp066087d

Novel Lattice-Searching Method for Modeling the Optimal Strain-Free Close-Packed Isomers of Clusters Longjiu Cheng and Jinlong Yang pp 2336–2342 DOI: 10.1021/jp0663816 Supporting Info

Theoretical Investigation on Stability and Isomerizations of CH3SO Isomers Xiaoyan Li, Hongmin Fan, Lingpeng Meng, Yanli Zeng, and Shijun Zheng pp 2343–2350 DOI: 10.1021/jp067435e

Electron-Transfer Induced Repair of 6-4 Photoproducts in DNA: A Computational Study O. Anders Borg, Leif A. Eriksson, and Bo Durbeej pp 2351–2361 DOI: 10.1021/jp0676383

Structural Investigation of Asymmetrical Dimer Radical Cation System (H2O−H2S)+: Proton-Transferred or Hemi-Bonded? Ravi Joshi, Tapan K. Ghanty, Sergej Naumov, and Tulsi Mukherjee pp 2362–2367 DOI: 10.1021/jp067757i

Heterocyclic Analogues of Cyclohexene: Theoretical Studies of the Molecular Structures and Ring-Inversion Processes Svetlana V. Shishkina, Oleg V. Shishkin, Sergey M. Desenko, and Jerzy Leszczynski pp 2368–2375 DOI: 10.1021/jp067831x Supporting Info

Differential and Integral Cross Sections of the N(2D) + H2 → NH + H Reaction from Exact Quantum and Quasi-Classical Trajectory Calculations Shi Ying Lin, Luis Bañares, and Hua Guo pp 2376–2384 DOI: 10.1021/jp0682715

Modulation of Electronic Properties in Neutral and Oxidized Oligothiophenes Substituted with Conjugated Polyaromatic Hydrocarbons Tracey M. Clarke, Keith C. Gordon, Pawel Wagner, and David L. Officer pp 2385–2397 DOI: 10.1021/jp066922r Supporting Info

Complexes of Atmospheric α-Dicarbonyls with Water: FTIR Matrix Isolation and Theoretical Study Malgorzata Mucha and Zofia Mielke pp 2398–2406 DOI: 10.1021/jp066685s Supporting Info

Multidimensional Quantum Dynamical Study of β-Hydrogen Transfer in a Cationic Rhodium Complex Maik Bittner, Horst Köppel, and Fabien Gatti pp 2407–2419 DOI: 10.1021/jp0668955

Structure and Stability of Al-Doped Boron Clusters by the Density-Functional Theory Xiao-Juan Feng and You-Hua Luo pp 2420–2425 DOI: 10.1021/jp0656429

Interaction of Dihydrogen with Small and Light Molecules Olaf Hübner and Wim Klopper pp 2426–2433 DOI: 10.1021/jp0677647

Application of a Novel Linear/Exponential Hybrid Force Field Scaling Scheme to the Longitudinal Raman Active Mode of Polyyne Shujiang Yang and Miklos Kertesz, Viktor Zólyomi and Jenő Kürti pp 2434–2441 DOI: 10.1021/jp067866x

Nucleophilicity Index from Perturbed Electrostatic Potentials A. Cedillo, R. Contreras, M. Galván, A. Aizman, J. Andrés, and V. S. Safont pp 2442–2447 DOI: 10.1021/jp068459o

QSPR for Physical Properties of cata-Condensed Benzenoids Using Two Simple Dualist-Based Descriptors Alexandru T. Balaban and Matevž Pompe pp 2448–2454 DOI: 10.1021/jp068743f

Issue 13

Reaction Force Decomposition of Activation Barriers To Elucidate Solvent Effects Jaroslav V. Burda, Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Jane S. Murray, and Peter Politzer pp 2455–2457 DOI: 10.1021/jp0709353

Direct Determination of Collision Rates beyond the Lennard-Jones Model through State-Resolved Measurements of Strong and Weak Collisions Daniel K. Havey, Qingnan Liu, Ziman Li, Michael Elioff, Maosen Fang, Joshua Neudel, and Amy S. Mullin pp 2458–2460 DOI: 10.1021/jp0712497

Gas-Phase Reactivity of Selected Transition Metal Cations with CO and CO2 and the Formation of Metal Dications Using a Sputter Ion Source Jamie Herman, Jeremy D. Foutch, and Gustavo E. Davico pp 2461–2468 DOI: 10.1021/jp067777k

Early Time Hydrogen-Bonding Dynamics of Photoexcited Coumarin 102 in Hydrogen-Donating Solvents: Theoretical Study Guang-Jiu Zhao and Ke-Li Han pp 2469–2474 DOI: 10.1021/jp068420j Supporting Info

Infrared Laser Spectroscopy of Uracil and Thymine in Helium Nanodroplets: Vibrational Transition Moment Angle Study Myong Yong Choi and Roger E. Miller pp 2475–2479 DOI: 10.1021/jp0674625 Supporting Info

Infrared Spectra of the CH3−MX and CH2−MHX Complexes Formed by Reactions of Laser-Ablated Group 3 Metal Atoms with Methyl Halides Han-Gook Cho and Lester Andrews pp 2480–2491 DOI: 10.1021/jp067662g Supporting Info

Scroll Wave Filaments Terminate in the Back of Traveling Fronts Tamás Bánsági, Jr., Christine Palczewski, and Oliver Steinbock pp 2492–2497 DOI: 10.1021/jp068425g

Vibrational Spectroscopy of 1,1-Difluorocyclopropane-d0, -d2, and -d4: The Equilibrium Structure of Difluorocyclopropane Norman C. Craig, David Feller, Peter Groner, Hong Yuan Hsin, Donald C. McKean, and Deacon J. Nemchick pp 2498–2506 DOI: 10.1021/jp0686947 Supporting Info

Hydroxyl Radical as a Probe of the Charge Distribution in Aromatics: Phenol Guadalupe Albarran and Robert H. Schuler pp 2507–2510 DOI: 10.1021/jp068736r

Elucidating the Mechanisms of Acidochromic Spiropyran-Merocyanine Interconversion James T. C. Wojtyk, Adnaan Wasey, Ning-Ning Xiao, Peter M. Kazmaier, Shmaryahu Hoz, Chen Yu, Robert P. Lemieux, and Erwin Buncel pp 2511–2516 DOI: 10.1021/jp068575r

Variation of One-bond X−Y Coupling Constants 1J(X−Y) and the Components of 1J(X−Y) with Rotation about the X−Y Bond for Molecules HmX−YHn, with X, Y = 15N, 17O, 31P, 33S: The Importance of Nonbonding Pairs of Electrons Janet E. Del Bene and José Elguero pp 2517–2526 DOI: 10.1021/jp067580s Supporting Info

Reactions of Hydrated Electron with Various Radicals: Spin Factor in Diffusion-Controlled Reactions Takatoshi Ichino and Richard W. Fessenden pp 2527–2541 DOI: 10.1021/jp0684527 Supporting Info

Microwave and Quantum Chemical Study of Propa-1,2-dienyl Thiocyanate (H2C=C=CHSCN) Harald Møllendal, George C. Cole, and Jean-Claude Guillemin pp 2542–2546 DOI: 10.1021/jp068683d Supporting Info

Atmospheric Chemistry of a Model Biodiesel Fuel, CH3C(O)O(CH2)2OC(O)CH3: Kinetics, Mechanisms, and Products of Cl Atom and OH Radical Initiated Oxidation in the Presence and Absence of NOx M. D. Hurley, J. C. Ball, and T. J. Wallington, A. Toft, O. J. Nielsen, S. Bertman and M. Perkovic pp 2547–2554 DOI: 10.1021/jp0667341

Atmospheric Chemistry of Linear Perfluorinated Aldehydes: Dissociation Kinetics of CnF2n+1CO Radicals Robert L. Waterland and Kerwin D. Dobbs pp 2555–2562 DOI: 10.1021/jp067587+ Supporting Info

Quantum Chemical Investigation of Formation of Polychlorodibenzo-p-Dioxins and Dibenzofurans from Oxidation and Pyrolysis of 2-Chlorophenol Mohammednoor Altarawneh, Bogdan Z. Dlugogorski, Eric M. Kennedy, and John C. Mackie pp 2563–2573 DOI: 10.1021/jp065558t Supporting Info

Equilibrium vs Ground-State Planarity of the CONH Linkage Jean Demaison, Attila G. Császár, Isabelle Kleiner, and Harald Møllendal pp 2574–2586 DOI: 10.1021/jp067278j Supporting Info

Elusive Forms and Structures of N-Hydroxyphthalimide: The Colorless and Yellow Crystal Forms of N-Hydroxyphthalimide Hendrik Reichelt, Chester A. Faunce, and Henrich H. Paradies pp 2587–2601 DOI: 10.1021/jp068599y Supporting Info

Equilibrium Structure of Sulfuric Acid J. Demaison, M. Herman, J. Liévin, and H. D. Rudolph pp 2602–2609 DOI: 10.1021/jp068808e Supporting Info

Stereographic Projection Diffusion Monte Carlo (SPDMC) Algorithms for Molecular Condensed Matter Michael W. Avilés and E. Curotto pp 2610–2618 DOI: 10.1021/jp066827i

Molecular and Electronic Structure of 1,8-Peribridged Naphthalenes Igor Novak, Leslie J. Harrison and Wei Li, Branka Kova pp 2619–2624 DOI: 10.1021/jp0673664 Supporting Info

BFW: A Density Functional for Transition Metal Clusters Matthew A. Addicoat, Mark A. Buntine, and Gregory F. Metha, Andrew T. B. Gilbert and Peter M. W. Gill pp 2625–2628 DOI: 10.1021/jp067752l

Validation of the Existence of Tetrameric Species of Potassium Trimethylsilanolate in the Gas Phase with a Theoretical Cluster Model: Role of the Counterion as Charge Localizer in the Structure Manuel Montejo, Aurora J. Cruz Cabeza, Francisco Partal Ureña, Fernando Márquez, and Juan Jesús López González pp 2629–2633 DOI: 10.1021/jp0686240

Ground and Excited States of Singlet, Cation Doublet, and Anion Doublet States of o-Benzoquinone: A Theoretical Study Yasushi Honda, Masahiko Hada, Masahiro Ehara, and Hiroshi Nakatsuji pp 2634–2639 DOI: 10.1021/jp0686487

Comment on “Chemoselectives in Acetalization, Thioacetalization, Oxathioacetalization and Azathioacetalization” Patrick Bultinck and Ramon Carbó-Dorca p 2640 DOI: 10.1021/jp067333o

Issue 14

How the Central Torsion Angle Affects the Rates of Nonradiative Decay in Some Geometrically Restricted p-Quaterphenyls Ben D. Allen, Andrew C. Benniston, Anthony Harriman, Irantzu Llarena, and Craig A. Sams pp 2641–2649 DOI: 10.1021/jp0669660 Supporting Info

Radiationless Decay Mechanism of Cytosine: An Ab Initio Study with Comparisons to the Fluorescent Analogue 5-Methyl-2-pyrimidinone Kurt A. Kistler and Spiridoula Matsika pp 2650–2661 DOI: 10.1021/jp0663661 Supporting Info

Hydrogen Bonding and Cation Coordination Effects in Primary and Secondary Amines Dissolved in Carbon Tetrachloride Nathalie Rocher and Roger Frech pp 2662–2669 DOI: 10.1021/jp066095u

Vibrationally State-Selective Spin−Orbit Transfer with Strong Nonresonant Pulses Jesús González-Vázquez, Ignacio R. Sola, Jesus Santamaria, and Vladimir S. Malinovsky pp 2670–2678 DOI: 10.1021/jp066825y

Glucose and Fructose Hydrates in Aqueous Solution by IR Spectroscopy Jean-Joseph Max and Camille Chapados pp 2679–2689 DOI: 10.1021/jp066882r

Infrared Spectroscopic and Theoretical Studies on the Reactions of Copper Atoms with Carbon Monoxide and Nitric Oxide Molecules in Rare-Gas Matrices Ling Jiang and Qiang Xu pp 2690–2696 DOI: 10.1021/jp067050w

Kinetic Study on Disproportionations of C1 Aldehydes in Supercritical Water: Methanol from Formaldehyde and Formic Acid Saiko Morooka, Nobuyuki Matubayasi, and Masaru Nakahara pp 2697–2705 DOI: 10.1021/jp066785y

Theoretical and Spectroscopic Study of Nickel(II) Porphyrin Derivatives Cristhian Berríos, Gloria I. Cárdenas-Jirón, José F. Marco, Claudio Gutiérrez, and Maria Soledad Ureta-Zañartu pp 2706–2714 DOI: 10.1021/jp0653961

Interaction between Tetramethylcucurbit[6]uril and Some Pyridine Derivates Hang Cong, Long-Ling Tao, Yi-Hua Yu, Zhu Tao, Fan Yang, Yun-Jie Zhao, Sai-Feng Xue, Geoffrey A. Lawrance, and Gang Wei pp 2715–2721 DOI: 10.1021/jp066031j Supporting Info

The Fragment Molecular Orbital Method for Geometry Optimizations of Polypeptides and Proteins Dmitri G. Fedorov, Toyokazu Ishida, Masami Uebayasi, and Kazuo Kitaura pp 2722–2732 DOI: 10.1021/jp0671042 Supporting Info

Electrostatic Potential Topography for Exploring Electronic Reorganizations in 1,3 Dipolar Cycloadditions P. Balanarayan, Ritwik Kavathekar, and Shridhar R. Gadre pp 2733–2738 DOI: 10.1021/jp067247o Supporting Info

Theoretical Study on Photophysical Properties of Phenolpyridyl Boron Complexes Guochun Yang, Tan Su, Shaoqing Shi, Zhongmin Su, Hongyu Zhang, and Yue Wang pp 2739–2744 DOI: 10.1021/jp067685v

A First-Principles Study of the Electronic and Structural Properties of γ-TaON Holger Wolff, Thomas Bredow, Martin Lerch, Heikko Schilling, Elisabeth Irran, Alexandra Stork, and Richard Dronskowski pp 2745–2749 DOI: 10.1021/jp0687246

Interpretation of Synchrotron Radiation Circular Dichroism Spectra of Anionic, Cationic, and Zwitterionic Dialanine Forms Jiří Šebek, Bela Gyurcsik, Jaroslav Šebestík, Zdeněk Kejík, Lucie Bednárová, and Petr Bouř pp 2750–2760 DOI: 10.1021/jp068811y Supporting Info

New Analytical Potential Energy Surface for the F(2P) + CH4 Hydrogen Abstraction Reaction: Kinetics and Dynamics J. Espinosa-García, J. L. Bravo, and C. Rangel pp 2761–2771 DOI: 10.1021/jp0688759

Theoretical Investigation of In-Plane Hydrogen-Bonded Complexes of Ammonia with Partially Substituted Fluorobenzenes Prashant Chandra Singh, Mohana Ray, and G. Naresh Patwari pp 2772–2777 DOI: 10.1021/jp0690087

Ab initio Study of Structural Stability of Mo−S Clusters and Size Specific Stoichiometries of Magic Clusters P. Murugan, Vijay Kumar, Yoshiyuki Kawazoe, and Norio Ota pp 2778–2782 DOI: 10.1021/jp065646d Supporting Info

Theoretical Investigation of Electron Paramagnetic Resonance Spectra and Local Structure Distortion for Mn2+ Ions in CaCO3:Mn2+ System: A Simple Model for Mn2+ Ions in a Trigonal Ligand Field Lu Cheng, Kuang Xiao-Yu, Tan Xiao-Ming, and Yang Xiong pp 2783–2789 DOI: 10.1021/jp067161v

Theoretical Studies of the Reaction Channels on the SO2/OH/NO Singlet Potential Energy Surface Maria Wierzejewska and Adriana Olbert-Majkut pp 2790–2796 DOI: 10.1021/jp067438r Supporting Info

Four-Membered Heterocycles with a Carbon−Heteroatom Exocyclic Double Bond at the 3-Position: Puckering Potential and Thermodynamic Properties Peter Vansteenkiste, Veronique Van Speybroeck, Guido Verniest, Norbert De Kimpe, and Michel Waroquier pp 2797–2803 DOI: 10.1021/jp068454r

Electronic Excitations of 1,4-Disilyl-Substituted 1,4-Disilabicycloalkanes: A MS-CASPT2 Study of the Influence of Cage Size Niclas Sandström, Mari Carmen Piqueras, Henrik Ottosson, and Raül Crespo pp 2804–2810 DOI: 10.1021/jp070010n Supporting Info

Issue 15

Primary Photoreactions of the 3‘,5‘-Dimethoxybenzoin Cage and Determination of the Release Rate in Polar Media Hassen Boudebous, Berta Košmrlj, Boris Šket, and Jakob Wirz pp 2811–2813 DOI: 10.1021/jp071350b

Oxygen Uptake upon Photolysis of 1,4-Benzoquinones and 1,4-Naphthoquinones in Air-Saturated Aqueous Solution in the Presence of Formate, Amines, Ascorbic Acid, and Alcohols Helmut Görner pp 2814–2819 DOI: 10.1021/jp0683061

Moment Theory of Ion-Neutral Reactions in Traps and Similar Devices Larry A. Viehland, Daniel M. Danailov, and Douglas E. Goeringer pp 2820–2829 DOI: 10.1021/jp066096m

The Role of the Intersection Space in the Photochemistry of Tricyclo[3.3.0.02,6]octa-3,7-diene Luis Manuel Frutos, Unai Sancho, Marco Garavelli, Massimo Olivucci, and Obis Castaño pp 2830–2838 DOI: 10.1021/jp067590t Supporting Info

Comparative Study of Multielectron Ionization of Alkyl Halides Induced by Picosecond Laser Irradiation S. Kaziannis and C. Kosmidis pp 2839–2851 DOI: 10.1021/jp068300b

Can the Nonadiabatic Photodynamics of Aminopyrimidine Be a Model for the Ultrafast Deactivation of Adenine? Mario Barbatti and Hans Lischka pp 2852–2858 DOI: 10.1021/jp070089w Supporting Info

A New Look at the Ylidic Bond in Phosphorus Ylides and Related Compounds: Energy Decomposition Analysis Combined with a Domain-Averaged Fermi Hole Analysis Maria José Calhorda, Andreas Krapp, and Gernot Frenking pp 2859–2869 DOI: 10.1021/jp057320v Supporting Info

Conformations, Structures, and Vibrational Spectra of Triethylchloro- and Triethylbromosilane Using Theoretical Methods, Gas Phase Electron Diffraction, and IR and Raman Spectroscopy Manuel Montejo, Derek A. Wann, Francisco Partal Ureña, Fernando Márquez, David W. H. Rankin, and Juan Jesús López González pp 2870–2878 DOI: 10.1021/jp0666481 Supporting Info

Photochemistry and Vibrational Spectra of Matrix-Isolated 5-Ethoxy-1-Phenyl-1H-Tetrazole Luís M. T. Frija, I. D. Reva, A. Gómez-Zavaglia, M. L. S. Cristiano, and R. Fausto pp 2879–2888 DOI: 10.1021/jp068556h Supporting Info

Hydroxide Ion Hydration in Aqueous Solutions Maciej Śmiechowski and Janusz Stangret pp 2889–2897 DOI: 10.1021/jp0659397 Supporting Info

The Influence of Fluoroquinolone Drugs on the Bacterial Growth of S. epidermidis Utilizing the Unique Potential of Vibrational Spectroscopy U. Neugebauer, U. Schmid, K. Baumann, W. Ziebuhr, S. Kozitskaya, U. Holzgrabe, M. Schmitt, and J. Popp pp 2898–2906 DOI: 10.1021/jp0678397

Excited-State Structure and Dynamics of 1,3,5-Tris(phenylethynyl)benzene as Studied by Raman and Time-Resolved Fluorescence Spectroscopy Tomonori Nomoto, Haruko Hosoi, Tatsuya Fujino, Tahei Tahara, and Hiro-o Hamaguchi pp 2907–2912 DOI: 10.1021/jp068379k

The Isomerization of Dinitrogen Tetroxide: O2N−NO2 → ONO−NO2 André S. Pimentel, Francisco C. A. Lima, and Albérico B. F. da Silva pp 2913–2920 DOI: 10.1021/jp067805z

The Inhibition of N2O5 Hydrolysis in Sulfuric Acid by 1-Butanol and 1-Hexanol Surfactant Coatings Seong-Chan Park, Daniel K. Burden, and Gilbert M. Nathanson pp 2921–2929 DOI: 10.1021/jp068228h

Theoretical Studies on Novel Main Group Metallocene-like Complexes Involving Planar Hexacoordinate Carbon η6-B6C2- Ligand Qiong Luo, Xiu Hui Zhang, Ke Long Huang, Su Qin Liu, Zhong Heng Yu, and Qian Shu Li pp 2930–2934 DOI: 10.1021/jp067853j

A Comparative Theoretical Study of the Pericyclic-pseudopericyclic Character in a Group of Cyclizations of Dienylketenes to Cyclohexadienones A. Peña-Gallego and J. Rodríguez-Otero, E. M. Cabaleiro-Lago pp 2935–2940 DOI: 10.1021/jp068772q Supporting Info

Estimation on the Individual Hydrogen-Bond Strength in Molecules with Multiple Hydrogen Bonds Hao Dong, Weijie Hua, and Shuhua Li pp 2941–2945 DOI: 10.1021/jp0709860 Supporting Info

S1 and S2 Excited States of Gas-Phase Schiff-Base Retinal Chromophores: A Time-Dependent Density Functional Theoretical Investigation Mengtao Sun, Yong Ding, Ganglong Cui, and Yajun Liu pp 2946–2950 DOI: 10.1021/jp0709757 Supporting Info

Intramolecular Charge Transfer in a Star-Shaped Oligoarylamine Yasukazu Hirao, Akihiro Ito, and Kazuyoshi Tanaka pp 2951–2956 DOI: 10.1021/jp068917t Supporting Info

Matrix-Isolated Monomeric Tryptophan: Electrostatic Interactions as Nontrivial Factors Stabilizing Conformers A. Kaczor, I. D. Reva, L. M. Proniewicz, and R. Fausto pp 2957–2965 DOI: 10.1021/jp070097c Supporting Info

Polymorph of 2,9-Dichloroquinacridone and Its Electronic Properties Takatoshi Senju, Naoko Nishimura, and Jin Mizuguchi pp 2966–2970 DOI: 10.1021/jp0671897

Reply to “Comment on ‘Nature of the Chemical Bond in Protonated Methane'” Felipe P. Fleming, André G. H. Barbosa, and Pierre M. Esteves p 2971 DOI: 10.1021/jp0685131

Issue 16

Oligosilane Chain-Length Dependence of Electron Transfer of Zinc Porphyrin−Oligosilane−Fullerene Molecules Mikio Sasaki, Yuki Shibano, Hayato Tsuji, Yasuyuki Araki, Kohei Tamao, and Osamu Ito pp 2973–2979 DOI: 10.1021/jp066749z Supporting Info

Investigating the Chemical Dynamics of the Reaction of Ground-State Carbon Atoms with Acetylene and Its Isotopomers Xibin Gu, Ying Guo, Fangtong Zhang, and Ralf I. Kaiser pp 2980–2992 DOI: 10.1021/jp0674322

Dielectric Properties of Ethyleneglycol−1,4-Dioxane Mixtures Using TDR Method Seiichi Sudo, Noriaki Oshiki, Naoki Shinyashiki, and Shin Yagihara, Ashok C. Kumbharkhane, Suresh C. Mehrotra pp 2993–2998 DOI: 10.1021/jp068222s

Vibrations and Thermodynamics of Clusters of Polycyclic Aromatic Hydrocarbon Molecules: The Role of Internal Modes Mathias Rapacioli, Florent Calvo, Christine Joblin, Pascal Parneix, Fernand Spiegelman pp 2999–3009 DOI: 10.1021/jp068821z

Quenching of I(2P1/2) by O3 and O(3P) Valeriy N. Azyazov, Ivan O. Antonov, and Michael C. Heaven pp 3010–3015 DOI: 10.1021/jp068546g

Effective Rate Constants for the Surface Reaction between Solid Methanol and Deuterium Atoms at 10 K Akihiro Nagaoka, Naoki Watanabe, and Akira Kouchi pp 3016–3028 DOI: 10.1021/jp068978r

Enhanced Lasing Properties of Dissymmetric Eu(III) Complex with Bidentate Phosphine Ligands Kazuki Nakamura, Yasuchika Hasegawa, Hideki Kawai, Naoki Yasuda, Nobuko Kanehisa, Yasushi Kai, Toshihiko Nagamura, Shozo Yanagida, and Yuji Wada pp 3029–3037 DOI: 10.1021/jp067672h Supporting Info

Mid- and Near-Infrared Spectra of Conformers of H-Pro-Trp-OH Thomas Häber, Kai Seefeld, and Karl Kleinermanns pp 3038–3046 DOI: 10.1021/jp070571e

Assignment and Extracting Dynamics from Experimentally and Theoretically Obtained Spectroscopic Hamiltonians in the Complex Spectral and Classically Chaotic Regions Christof Jung*, Howard S. Taylor pp 3047–3068 DOI: 10.1021/jp066741p

Deuterium Isotope Effect on the Atomic Orbital Alignment Dependence in the Reaction of the Oriented Ar (3P2) with CH3CN (CD3CN) Takashi Matsumura, Hiroshi Ohoyama, Daisuke Watanabe, Keisuke Yasuda, and Toshio Kasai pp 3069–3073 DOI: 10.1021/jp068440l

UV and IR Photoisomerization of Acetylacetone Trapped in a Nitrogen Matrix A. Trivella, P. Roubin, P. Theulé, M. Rajzmann, and S. Coussan, C. Manca pp 3074–3081 DOI: 10.1021/jp068763h Supporting Info

Density Functional Theory Investigation of Competitive Free-Radical Processes during the Thermal Cracking of Methylated Polyaromatics: Estimation of Kinetic Parameters J-Philippe Leininger, Christian Minot, François Lorant, and Françoise Behar pp 3082–3090 DOI: 10.1021/jp0643956

Molecular Dynamics Simulations of the Solution−Air Interface of Aqueous Sodium Nitrate Jennie L. Thomas, Martina Roeselová, Liem X. Dang, and Douglas J. Tobias pp 3091–3098 DOI: 10.1021/jp0683972

Determination of Evaporation Rates and Vapor Pressures of Very Low Volatility Compounds: A Study of the C4−C10 and C12 Dicarboxylic Acids Christopher D. Cappa, Edward R. Lovejoy, and A. R. Ravishankara pp 3099–3109 DOI: 10.1021/jp068686q Supporting Info

Spatial Ring Current Model of the [2.2]Paracyclophane Molecule Stefano Pelloni, Paolo Lazzeretti, and Riccardo Zanasi pp 3110–3123 DOI: 10.1021/jp067540o Supporting Info

Oligothiophene Catenanes and Knots. Part II. Mono and Dications. A Theoretical Study Serguei Fomine, Patricia Guadarrama, and Paola Flores pp 3124–3131 DOI: 10.1021/jp0677750 Supporting Info

Structural and Dynamic Properties of (SiO2)6 Silica Nanostructures: A Quantum Molecular Dynamics Study Aiguo Zhong, Chunying Rong, and Shubin Liu pp 3132–3136 DOI: 10.1021/jp0702200

Dual Cation and Anion Acceptor Molecules. The Case of the (η6-C6H6)(η6C6F6)Cr(0) Complex Ibon Alkorta, David Quiñonero, Carolina Garau, Antonio Frontera, José Elguero, and Pere M. Deyà pp 3137–3142 DOI: 10.1021/jp070324a

Molecular Quantum Similarity and Chirality: Enantiomers with Two Asymmetric Centra Sara Janssens, Christian Van Alsenoy, and Paul Geerlings pp 3143–3151 DOI: 10.1021/jp070479i

Density Functional Theory Study of the Reaction Mechanism and Energetics of the Reduction of Hydrogen Peroxide by Ebselen, Ebselen Diselenide, and Ebselen Selenol Jason K. Pearson and Russell J. Boyd pp 3152–3160 DOI: 10.1021/jp071499n Supporting Info

Rational Design of Substituted N-Alkoxypyridine-2(1H)thiones with Increased Stability against Daylight Mario Arnone and Bernd Engels pp 3161–3165 DOI: 10.1021/jp067352y Supporting Info

Laplacian Field of the Effectively Unpaired Electron Density: Determination of Many-Body Effects on Electron Distributions Rosana M. Lobayan, Roberto C. Bochicchio, Luis Lain, and Alicia Torre pp 3166–3172 DOI: 10.1021/jp0681101

New Nonsymmetric P(OH)3 Species. Comparison with the C3 Isomer and Themochemistry at the DFT, MP2, and CCSD(T) Levels of Theory L. Maron and A. Ramírez-Solís pp 3173–3177 DOI: 10.1021/jp070020o

Proton Affinity Correlations between Hydrogen and Dihydrogen Bond Acceptors Prashant Chandra Singh and G. Naresh Patwari pp 3178–3183 DOI: 10.1021/jp070031h

Water-Assisted Transamination of Glycine and Formaldehyde Rong-Zhen Liao, Wan-Jian Ding, Jian-Guo Yu, Wei-Hai Fang, and Ruo-Zhuang Liu pp 3184–3190 DOI: 10.1021/jp070130v Supporting Info

Issue 17

Photoelectron Spectrum of Isolated Ion-Pairs in Ionic Liquid Vapor Daniel Strasser, Fabien Goulay, Manish S. Kelkar, Edward J. Maginn, and Stephen R. Leone pp 3191–3195 DOI: 10.1021/jp071323l

Hydrogen-Bond Disruption by Vibrational Excitations in Water Zhaohui Wang, Yoonsoo Pang, and Dana D. Dlott pp 3196–3208 DOI: 10.1021/jp069027g

Conformation of l-Tyrosine Studied by Fluorescence-Detected UV−UV and IR−UV Double-Resonance Spectroscopy Yoshiya Inokuchi, Yusuke Kobayashi, Takafumi Ito, and Takayuki Ebata pp 3209–3215 DOI: 10.1021/jp070163a

Overall Considerations on the Quenching of PH2(Ã2A1) and New Effects in Collision-Induced V−V Energy Transfer of PH2(2B1; v2‘ ‘ = 1) Chieu Nguyen Xuan pp 3216–3225 DOI: 10.1021/jp065077+

Aggregation Properties of Heavy Atom Substituted Squaraine Dyes: Evidence for the Formation of J-Type Dimer Aggregates in Aprotic Solvents Saji Alex, Meethale C. Basheer, Kalliat T. Arun, Danaboyina Ramaiah, and Suresh Das pp 3226–3230 DOI: 10.1021/jp068492a Supporting Info

Ultrafast Relaxation Dynamics of Perchlorinated Cycloheptatriene in Solution O. Schalk and A.-N. Unterreiner pp 3231–3240 DOI: 10.1021/jp066193f

Unraveling the Formation of HCPH(X2A‘) Molecules in Extraterrestrial Environments: Crossed Molecular Beam Study of the Reaction of Carbon Atoms, C(3Pj), with Phosphine, PH3(X1A1) Y. Guo, X. Gu, F. Zhang, B. J. Sun, M. F. Tsai, A. H. H. Chang, and R. I. Kaiser pp 3241–3247 DOI: 10.1021/jp066729x

Experimental and Theoretical Study on the Structure and Formation Mechanism of [C6H5Cum]- (m = 1−3) Xiao-Jing Liu, Xiang Zhang, Ke-Li Han, Xiao-peng Xing, Shu-tao Sun, and Zi-Chao Tang pp 3248–3255 DOI: 10.1021/jp066750y

Excited-State Distortions of Cyclometalated Ir(III) Complexes Determined from the Vibronic Structure in Luminescence Spectra Xianghuai Wang, Jian Li, Mark E. Thompson, and Jeffrey I. Zink pp 3256–3262 DOI: 10.1021/jp0705525

Axial Halogen Ligand Effect on Photophysics and Optical Power Limiting of Some Indium Naphthalocyanines Wenfang Sun, Gang Wang, Yunjing Li, Mario J. F. Calvete, Danilo Dini, and Michael Hanack pp 3263–3270 DOI: 10.1021/jp071152k

Reactions of Laser-Ablated La and Y Atoms with CO: Matrix Infrared Spectra and DFT Calculations of the M(CO)x and MCO+ (M = La, Y; x = 1−4) Molecules Ling Jiang and Qiang Xu pp 3271–3277 DOI: 10.1021/jp0683667

Dehydrogenation of Methanol by Vanadium Oxide and Hydroxide Cluster Cations in the Gas Phase Sandra Feyel, Ludwig Scharfenberg, Charles Daniel, Hans Hartl, Detlef Schröder, and Helmut Schwarz pp 3278–3286 DOI: 10.1021/jp067454o

Improved Determination of Structural Changes of 2-Pyridone-(H2O)1 upon Electronic Excitation Robert Brause, Michael Schmitt, and Karl Kleinermanns pp 3287–3293 DOI: 10.1021/jp067572b

Diketone Radical Cations: Ketonic and Enolic Forms As Revealed by Matrix EPR Studies and DFT Calculations Kirill B. Nuzhdin, Vladimir I. Feldman, and Aleksey V. Kobzarenko pp 3294–3301 DOI: 10.1021/jp0685380

Vibrational Spectra, Ab Initio Calculations, and Ring-Puckering Potential Energy Function for γ-Crotonolactone Abdulaziz A. Al-Saadi and Jaan Laane pp 3302–3305 DOI: 10.1021/jp068601l

Laser-Induced Fluorescence Spectrum of 3-Vinyl-1H-indene Hong-Ming Yin, B. R. Heazlewood, N. P. J. Stamford, Klaas Nauta, G. B. Bacskay, S. H. Kable, and T. W. Schmidt pp 3306–3312 DOI: 10.1021/jp068844d

Front Waves in the NO + NH3 Reaction on Pt{100} I. M. Irurzun, E. E. Mola, and R. Imbihl pp 3313–3320 DOI: 10.1021/jp0689666

Excitation Energies and Photoabsorption Oscillator Strengths of the Rydberg Series in CF3Cl. A Linear Response and Quantum Defect Study J. Pitarch-Ruiz, A. Sánchez de Merás, and J. Sánchez-Marín, E. Mayor, A. M. Velasco, and I. Martín pp 3321–3325 DOI: 10.1021/jp070210z Supporting Info

Heterogeneous Reactions of Gaseous HNO3 and NO2 on the Clay Minerals Kaolinite and Pyrophyllite Megan M. Angelini, Robert J. Garrard, Sarah J. Rosen, and Ryan Z. Hinrichs pp 3326–3335 DOI: 10.1021/jp0672656

Linear Solvation Energy Parameters for Model Tropospheric Aerosol Surfaces Ephraim Woods, III, Carl N. Wivagg, and Daniel Chung pp 3336–3341 DOI: 10.1021/jp068873o

A Gas-Phase Kinetic Study of the Reaction between Bromine Monoxide and Methylperoxy Radicals at Atmospheric Temperatures Shinichi Enami, Takashi Yamanaka, Tomoki Nakayama, Satoshi Hashimoto, and Masahiro Kawasaki, Dudley E. Shallcross, Yukio Nakano and Takashi Ishiwata pp 3342–3348 DOI: 10.1021/jp068390k

Nonlinear Vibrational Spectroscopic Studies of the Adsorption and Speciation of Nitric Acid at the Vapor/Acid Solution Interface Melissa C. Kido Soule, Patrick G. Blower, and Geraldine L. Richmond pp 3349–3357 DOI: 10.1021/jp0686994

Mass Spectral Evidence That Small Changes in Composition Caused by Oxidative Aging Processes Alter Aerosol CCN Properties J. E. Shilling, S. M. King, M. Mochida, D. R. Worsnop, and S. T. Martin pp 3358–3368 DOI: 10.1021/jp068822r Supporting Info

DFT Energy Surfaces for Aminopurine Homodimers and Their Conjugate Acid Ions Nicholas V. Hud, Thomas Hellman Morton pp 3369–3377 DOI: 10.1021/jp065786n Supporting Info

Enhanced Diradical Nature in Oxyallyl Derivatives Leads to Near Infra Red Absorption: A Comparative Study of the Squaraine and Croconate Dyes Using Computational Techniques† Kola Srinivas, Ch. Prabhakar, C. Lavanya Devi, K. Yesudas, K. Bhanuprakash, and V. Jayathirtha Rao pp 3378–3386 DOI: 10.1021/jp067410f Supporting Info

Hydrogen Bonds with π and σ Electrons as the Multicenter Proton Acceptors: High Level ab Initio Calculations Sławomir Janusz Grabowski pp 3387–3393 DOI: 10.1021/jp070530i

Computational Study of the Reaction between Biogenic Stabilized Criegee Intermediates and Sulfuric Acid Theo Kurtén, Boris Bonn, Hanna Vehkamäki, and Markku Kulmala pp 3394–3401 DOI: 10.1021/jp067817k Supporting Info

Ab Initio Characterization of (CH3IO3) Isomers and the CH3O2 + IO Reaction Pathways Evangelos Drougas and Agnie M. Kosmas pp 3402–3408 DOI: 10.1021/jp068348p

Vibrational Assignment of the Raman Active Modes of 1,10-phenanthroline-5,6-dione Using DFT Calculations Uche Udeochu, Toiya Jimerson, Alberto Vivoni, Oladapo Bakare, and Charles M. Hosten pp 3409–3415 DOI: 10.1021/jp067030u

Probing P−H+−P Hydrogen Bonds: Structures, Binding Energies, and Spin−Spin Coupling Constants Janet E. Del Bene, José Elguero, and Ibon Alkorta pp 3416–3422 DOI: 10.1021/jp068695z

Blue-Shifting Intramolecular C−H···O Interactions Mirosław Jabłoński and Andrzej J. Sadlej pp 3423–3431 DOI: 10.1021/jp068799+

Hydration of Cyclohexylamines: CPCM Calculation of Hydration Gibbs Energy of the Conformers A. J. Lopes Jesus, Luciana I. N. Tomé, M. Ermelinda S. Eusébio, Mário T. S. Rosado, and J. S. Redinha pp 3432–3437 DOI: 10.1021/jp070243e

Issue 18

Luminescent Chemical Waves in the Cu(II)-Catalyzed Oscillatory Oxidation of SCN- Ions with Hydrogen Peroxide Katarzyna Pkala, Rafał Jurczakowski, Adam Lewera, and Marek Orlik pp 3439–3442 DOI: 10.1021/jp070656f

The Structure of Uracil: A Laser Ablation Rotational Study Vanesa Vaquero, M. Eugenia Sanz, Juan C. López, and José L. Alonso pp 3443–3445 DOI: 10.1021/jp071642c Supporting Info

Understanding of Assembly Phenomena by Aromatic−Aromatic Interactions: Benzene Dimer and the Substituted Systems Eun Cheol Lee, Dongwook Kim, Petr Jureka, P. Tarakeshwar, Pavel Hobza, and Kwang S. Kim pp 3446–3457 DOI: 10.1021/jp068635t

Production of Free Radicals and Triplets from Contact Radical Pairs and from Photochemically Generated Radical Ions V. S. Gladkikh, G. Angulo, and A. I. Burshtein pp 3458–3464 DOI: 10.1021/jp068375f

Noncovalent Interactions of Cu+ with N-Donor Ligands (Pyridine, 4,4-Dipyridyl, 2,2-Dipyridyl, and 1,10-Phenanthroline): Collision-Induced Dissociation and Theoretical Studies N. S. Rannulu and M. T. Rodgers pp 3465–3479 DOI: 10.1021/jp066903h Supporting Info

Photoinduced Dynamics of Hydrated Adenine Clusters Sang Hwan Nam, Hye Sun Park, Jae Kyu Song, and Seung Min Park pp 3480–3484 DOI: 10.1021/jp067193i

Spin Chemical Control of Photoinduced Electron-Transfer Processes in Ruthenium(II)-Trisbipyridine-Based Supramolecular Triads: 2. The Effect of Oxygen, Sulfur, and Selenium as Heteroatom in the Azine Donor Matthew T. Rawls, Georg Kollmannsberger, C. Michael Elliott, and Ulrich E. Steiner pp 3485–3496 DOI: 10.1021/jp070221s

Quasi-Classical Trajectory Study of the F + CD4 Reaction Dynamics Joaquín Espinosa-García pp 3497–3501 DOI: 10.1021/jp0707790

Photophysics of α,ω-Diphenyloctatetraene in the Vapor Phase Takao Itoh* pp 3502–3506 DOI: 10.1021/jp068073d

Modeling of Branching Ratio Uncertainty in Chemical Networks by Dirichlet Distributions Nathalie Carrasco and Pascal Pernot pp 3507–3512 DOI: 10.1021/jp067306y

The Substituted Alkyne 3-Heptyne is Eclipsed Geoffrey B. Churchill and Robert K. Bohn pp 3513–3518 DOI: 10.1021/jp068393x

Infrared Spectroscopic and Density Functional Theory Study on the Reactions of Lanthanum Atoms with Carbon Dioxide in Rare-Gas Matrices Ling Jiang and Qiang Xu pp 3519–3525 DOI: 10.1021/jp071254a

Stress Dependence of Sapphire Cathodoluminescence from Optically Active Oxygen Defects as a Function of Crystallographic Orientation Maria Chiara Munisso, Wenliang Zhu, Andrea Leto, and Giuseppe Pezzotti pp 3526–3533 DOI: 10.1021/jp068557+

Matrix Isolation Infrared Spectroscopic and Theoretical Study of Group IV Metal Oxide Clusters: M2O2 and M2O4 Yu Gong, QingQing Zhang, and Mingfei Zhou pp 3534–3539 DOI: 10.1021/jp0711388

Infrared Spectroscopy of Ozone−Water Complex in a Neon Matrix Masashi Tsuge, Kazuhide Tsuji, Akio Kawai, and Kazuhiko Shibuya pp 3540–3547 DOI: 10.1021/jp068364m Supporting Info

Temperature Effect on the Absorption Spectrum of the Hydrated Electron Paired with a Lithium Cation in Deuterated Water Mingzhang Lin, Yuta Kumagai, Isabelle Lampre, François-Xavier Coudert, Yusa Muroya, Anne Boutin, Mehran Mostafavi, and Yosuke Katsumura pp 3548–3553 DOI: 10.1021/jp070615j Supporting Info

Possible Gas-Phase Reactions of H2/CH4/Tetramethylsilane in Diamond/β-SiC Nanocomposite Film Deposition: An Ab-Initio Study Y. L. Zhao, R. Q. Zhang, Vadali. V. S. S. Srikanth, and X. Jiang pp 3554–3559 DOI: 10.1021/jp070014s

First-Principles Thermochemistry for the Production of TiO2 from TiCl4 Richard H. West, Gregory J. O. Beran, William H. Green, and Markus Kraft pp 3560–3565 DOI: 10.1021/jp0661950 Supporting Info

Reaction of Acetaldehyde with Ni+: An Extended Theoretical Study of the Decarbonylation Mechanism of Acetaldehyde by First-Row Transition Metal Ions Xiangfeng Chen, Wenyue Guo, Lianming Zhao, Qingtao Fu, and Yan Ma pp 3566–3570 DOI: 10.1021/jp066616d

Electronic Structure and Bonding of {Fe(PhNO2)}6 Complexes: A Density Functional Theory Study Olexandr Isayev, Leonid Gorb, Igor Zilberberg, and Jerzy Leszczynski pp 3571–3576 DOI: 10.1021/jp0668798

Ab Initio Analysis of the Structural Properties of Alkyl-Substituted Polyhedral Oligomeric Silsesquioxanes Hung-Chih Li, Cheng-Ying Lee, Clare McCabe, Alberto Striolo, and Matthew Neurock pp 3577–3584 DOI: 10.1021/jp0672757

Resonance-Assisted Hydrogen Bonds: A Critical Examination. Structure and Stability of the Enols of β-Diketones and β-Enaminones Pablo Sanz, Otilia Mó, Manuel Yáñez, and José Elguero pp 3585–3591 DOI: 10.1021/jp067514q Supporting Info

Correlation Effects in EOM-CCSD for the Excited States: Evaluated by AIM Localization Index (LI) and Delocalization Index (DI) Yi-Gui Wang, Kenneth B. Wiberg, and Nick H. Werstiuk pp 3592–3601 DOI: 10.1021/jp067579t Supporting Info

Influence of Metal Cations on the Intramolecular Hydrogen-Bonding Network and pKa in Phosphorylated Compounds Ping Yang, Bernard Spiess, Pushpalatha P. N. Murthy, and Richard E. Brown pp 3602–3612 DOI: 10.1021/jp068890d Supporting Info

Hydration and Water-Exchange Mechanism of the UO22+ Ion Revisited: The Validity of the “n + 1” Model Satoru Tsushima pp 3613–3617 DOI: 10.1021/jp070433p Supporting Info

Theoretical Study of the Dynamics of Ar Collisions with C2H6 and C2F6 at Hyperthermal Energy Uroš Tasić, Pyae Hein, and Diego Troya pp 3618–3632 DOI: 10.1021/jp071287q

Theoretical Study on the Second Hyperpolarizabilities of Phenalenyl Radical Systems Involving Acetylene and Vinylene Linkers: Diradical Character and Spin Multiplicity Dependences Suguru Ohta, Masayoshi Nakano, Takashi Kubo, Kenji Kamada, Koji Ohta, Ryohei Kishi, Nozomi Nakagawa, Benoît Champagne, Edith Botek, Akihito Takebe, Shin-ya Umezaki, Masahito Nate, Hideaki Takahashi, Shin-ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji, and Kizashi Yamaguchi pp 3633–3641 DOI: 10.1021/jp0713662 Supporting Info

Clusters of Hydrated Methane Sulfonic Acid CH3SO3H·(H2O)n (n = 1−5): A Theoretical Study Liming Wang pp 3642–3651 DOI: 10.1021/jp067893n

Density Functional Theory Study on Anti-resonance in Preresonance Raman Scattering for Naphthalene Molecules Ren-Hui Zheng and Wen-Mei Wei pp 3652–3660 DOI: 10.1021/jp068930d

YinYang Atom: A Simple Combined ab Initio Quantum Mechanical Molecular Mechanical Model Yihan Shao and Jing Kong pp 3661–3671 DOI: 10.1021/jp067307q

Calculation of Electron Affinities of Polycyclic Aromatic Hydrocarbons and Solvation Energies of Their Radical Anions Leon D. Betowski, Mark Enlow, Lee Riddick, and Donald H. Aue: p 3672 DOI: 10.1021/jp072626i

Issue 19

Tribute to James A. Miller pp 3673–3675 DOI: 10.1021/jp079513j

My Life and Career (So Far) in Combustion Chemistry pp 3676–3678 DOI: 10.1021/jp079504a

Curriculum Vitae of James A. Miller p 3679 DOI: 10.1021/jp079506v

Collaborators of James A. Miller p 3680 DOI: 10.1021/jp0795053

Technical Publications of James A. Miller pp 3681–3685 DOI: 10.1021/jp079507n

OH-Initiated Oxidation of Toluene. 1. Quantum Chemistry Investigation of the Reaction Path Terry J. Frankcombe, Sean C. Smith pp 3686–3690 DOI: 10.1021/jp067112i Supporting Info

OH-Initiated Oxidation of Toluene. 2. Master Equation Simulation of Toluene Oxide Isomerization Terry J. Frankcombe, Sean C. Smith pp 3691–3696 DOI: 10.1021/jp067113a

Isomer-Specific Ultraviolet Spectroscopy of m- and p-Divinylbenzene Talitha M. Selby, W. Leo Meerts, and Timothy S. Zwier pp 3697–3709 DOI: 10.1021/jp068275+ Supporting Info

Flexing the Muscles of m-Divinylbenzene: Direct Measurement of the Barriers to Conformational Isomerization Talitha M. Selby and Timothy S. Zwier pp 3710–3718 DOI: 10.1021/jp0682762

Computational Study of CO2 Reduction by Amines Barry K. Carpenter pp 3719–3726 DOI: 10.1021/jp0660076 Supporting Info

Enthalpies of Formation, Bond Dissociation Energies and Reaction Paths for the Decomposition of Model Biofuels: Ethyl Propanoate and Methyl Butanoate Ahmed M. El-Nahas, Maria V. Navarro, John M. Simmie, Joseph W. Bozzelli, Henry J. Curran, Stephen Dooley, and Wayne Metcalfe pp 3727–3739 DOI: 10.1021/jp067413s Supporting Info

The Reaction of n- and i-C4H5 Radicals with Acetylene Juan P. Senosiain and James A. Miller pp 3740–3747 DOI: 10.1021/jp0675126 Supporting Info

Thermochemical and Kinetic Analysis of the Thermal Decomposition of Monomethylhydrazine: An Elementary Reaction Mechanism Hongyan Sun and Chung K. Law pp 3748–3760 DOI: 10.1021/jp067591l Supporting Info

Detailed Chemical Kinetic Modeling of Cyclohexane Oxidation† Emma J. Silke, William J. Pitz, Charles K. Westbrook, and Marc Ribaucour pp 3761–3775 DOI: 10.1021/jp067592d Supporting Info

Analysis of HO2 and OH Formation Mechanisms Using FM and UV Spectroscopy in Dimethyl Ether Oxidation Kotaro Suzaki, Kentaro Tsuchiya, Mitsuo Koshi, and Atsumu Tezaki pp 3776–3788 DOI: 10.1021/jp067646j

On the Combination Reactions of Hydrogen Atoms with Resonance-Stabilized Hydrocarbon Radicals Lawrence B. Harding and Stephen J. Klippenstein, Yuri Georgievskii pp 3789–3801 DOI: 10.1021/jp0682309

Strange Kinetics of the C2H6 + CN Reaction Explained Yuri Georgievskii, Stephen J. Klippenstein pp 3802–3811 DOI: 10.1021/jp068430k

Reaction of Hydrogen Atoms with Propyne at High Temperatures: An Experimental and Theoretical Study Tobias Bentz, Binod R. Giri, Horst Hippler, Matthias Olzmann, Frank Striebel, and Milan Szöri pp 3812–3818 DOI: 10.1021/jp070833c Supporting Info

Thermochemistry of Key Soot Formation Intermediates: C3H3 Isomers Steven E. Wheeler, Kenneth A. Robertson, Wesley D. Allen, and Henry F. Schaefer III, Yannick J. Bomble and John F. Stanton pp 3819–3830 DOI: 10.1021/jp0684630 Supporting Info

Kinetics of the NCO + HCNO Reaction Wenhui Feng and John F. Hershberger pp 3831–3835 DOI: 10.1021/jp066036g

Theoretical Reinvestigation of the O(3P) + C6H6 Reaction: Quantum Chemical and Statistical Rate Calculations Thanh Lam Nguyen, Jozef Peeters, and Luc Vereecken pp 3836–3849 DOI: 10.1021/jp0660886 Supporting Info

Determination of the Rate Constant for the OH(X2Π) + OH(X2Π) → O(3P) + H2O Reaction over the Temperature Range 293−373 K Mi-Kyung Bahng and R. Glen Macdonald pp 3850–3861 DOI: 10.1021/jp066359c

Refined Analysis of the Thermal Dissociation of Formaldehyde J. Troe pp 3862–3867 DOI: 10.1021/jp0665675

Analysis of Quantum Yields for the Photolysis of Formaldehyde at λ > 310 nm J. Troe pp 3868–3874 DOI: 10.1021/jp066886w

Effects of Chain Length on the Rates of C−C Bond Dissociation in Linear Alkanes and Polyethylene Vadim D. Knyazev pp 3875–3883 DOI: 10.1021/jp066419e Supporting Info

Relaxation, Incubation, and Dissociation in CO2 Saumitra Saxena and John H. Kiefer, Robert S. Tranter pp 3884–3890 DOI: 10.1021/jp066717b

Measurements and Automated Mechanism Generation Modeling of OH Production in Photolytically Initiated Oxidation of the Neopentyl Radical Sarah V. Petway, Huzeifa Ismail, William H. Green, Edgar G. Estupiñán, Leonard E. Jusinski, and Craig A. Taatjes pp 3891–3900 DOI: 10.1021/jp0668549 Supporting Info

Determination of Spin−Orbit Branching Fractions in the Photodissociation of Halogenated Hydrocarbons H. Fan and S. T. Pratt pp 3901–3906 DOI: 10.1021/jp0670034

Experimental Study and Detailed Modeling of Toluene Degradation in a Low-Pressure Stoichiometric Premixed CH4/O2/N2 Flame A. El Bakali, L. Dupont, B. Lefort, N. Lamoureux, J. F. Pauwels, and M. Montero pp 3907–3921 DOI: 10.1021/jp067080z

Ab Initio G3-type/Statistical Theory Study of the Formation of Indene in Combustion Flames. I. Pathways Involving Benzene and Phenyl Radical V. V. Kislov and A. M. Mebel pp 3922–3931 DOI: 10.1021/jp067135x Supporting Info

Kinetics of the Reaction of Methyl Radical with Hydroxyl Radical and Methanol Decomposition Ahren W. Jasper, Stephen J. Klippenstein, Lawrence B. Harding, and Branko Ruscic pp 3932–3950 DOI: 10.1021/jp067585p Supporting Info

High-Temperature Rate Constants for CH3OH + Kr → Products, OH + CH3OH → Products, OH + (CH3)2CO → CH2COCH3 + H2O, and OH + CH3 → CH2 + H2O N. K. Srinivasan, M.-C. Su, and J. V. Michael pp 3951–3958 DOI: 10.1021/jp0673516

Conversion of C5 into C6 Cyclic Species through the Formation of C7 Intermediates Carlo Cavallotti, Silvia Mancarella, Renato Rota, and Sergio Carrà pp 3959–3969 DOI: 10.1021/jp067117f Supporting Info

Studies of the Kinetics and Thermochemistry of the Forward and Reverse Reaction Cl + C6H6 = HCl + C6H5 I. M. Alecu, Yide Gao, P-C. Hsieh, Jordan P. Sand, Ahmet Ors, A. McLeod, and Paul Marshall pp 3970–3976 DOI: 10.1021/jp067212o Supporting Info

Ab Initio Study of the ClO + NH2 Reaction: Prediction of the Total Rate Constant and Product Branching Ratios R. S. Zhu and M. C. Lin pp 3977–3983 DOI: 10.1021/jp067178d Supporting Info

Reactions of SO3 with the O/H Radical Pool under Combustion Conditions Lusi Hindiyarti and Peter Glarborg, Paul Marshall pp 3984–3991 DOI: 10.1021/jp067499p

Chemical Kinetic Study of the Effect of a Biofuel Additive on Jet-A1 Combustion Philippe Dagaut and Sandro Ga ï l pp 3992–4000 DOI: 10.1021/jp067525j Supporting Info

Experimental and Modeling Study of C5H10O2 Ethyl and Methyl Esters W. K. Metcalfe, S. Dooley, H. J. Curran, J. M. Simmie, A. M. El-Nahas, and M. V. Navarro pp 4001–4014 DOI: 10.1021/jp067582c

Measurements and Modeling of DO2 Formation in the Reactions of C2D5 and C3D7 Radicals with O2 Edgar G. Estupiñán, Jared D. Smith, Atsumu Tezaki, Stephen J. Klippenstein, and Craig A. Taatjes pp 4015–4030 DOI: 10.1021/jp067602a

Reaction Kinetics of CO + HO2 → Products: Ab Initio Transition State Theory Study with Master Equation Modeling Xiaoqing You and Hai Wang, Elke Goos, Chih-Jen Sung, Stephen J. Klippenstein pp 4031–4042 DOI: 10.1021/jp067597a

Experimental and Master Equation Study of the Kinetics of OH + C2H2: Temperature Dependence of the Limiting High Pressure and Pressure Dependent Rate Coefficients Kenneth W. McKee, Mark A. Blitz, Patricia A. Cleary, David R. Glowacki, Michael J. Pilling, Paul W. Seakins, and Liming Wang pp 4043–4055 DOI: 10.1021/jp067594y

Ab Intio Based Potential Energy Surfaces and Franck−Condon Analysis of Ionization Thresholds of Cyclic-C3H and Linear-C3H Yimin Wang, Bastiaan J. Braams, and Joel M. Bowman pp 4056–4061 DOI: 10.1021/jp0676787

High-Temperature Shock Tube Measurements of Methyl Radical Decomposition Venkatesh Vasudevan, Ronald K. Hanson, David M. Golden, Craig T. Bowman, and David F. Davidson pp 4062–4072 DOI: 10.1021/jp0677187

Alkylation Effects on Strong Collisions of Highly Vibrationally Excited Alkylated Pyridines with CO2 Qingnan Liu, Juan Du, Daniel K. Havey, Ziman Li, Elisa M. Miller, and Amy S. Mullin pp 4073–4080 DOI: 10.1021/jp067743c Supporting Info

Initial Steps of Aromatic Ring Formation in a Laminar Premixed Fuel-Rich Cyclopentene Flame† N. Hansen, T. Kasper, S. J. Klippenstein, P. R. Westmoreland, M. E. Law, C. A. Taatjes, K. Kohse-Höinghaus, J. Wang, and T. A. Cool pp 4081–4092 DOI: 10.1021/jp0683317 Supporting Info

Isomer-Specific Fuel Destruction Pathways in Rich Flames of Methyl Acetate and Ethyl Formate and Consequences for the Combustion Chemistry of Esters Patrick Osswald, Ulf Struckmeier, Tina Kasper, Katharina Kohse-Höinghaus, Juan Wang, Terrill A. Cool, Nils Hansen, and Phillip R. Westmoreland pp 4093–4101 DOI: 10.1021/jp068337w

Combustion Modeling and Kinetic Rate Calculations for a Stoichiometric Cyclohexane Flame. 1. Major Reaction Pathways Hongzhi R. Zhang, Lam K. Huynh, Nawee Kungwan, Zhiwei Yang, and Shaowen Zhang pp 4102–4115 DOI: 10.1021/jp068237q

Issue 20

Ligand-to-Metal Charge Transfer Excited States with Unprecedented Luminescence Yield in Fluid Solution Galina V. Loukova, Wolfgang Huhn, Vladimir P. Vasiliev, and Vyatcheslav A. Smirnov pp 4117–4121 DOI: 10.1021/jp0721797 Supporting Info

Temperature Changes Visualization during Chemical Wave Propagation Vladimir V. Zhivonitko, Igor V. Koptyug, and Renad Z. Sagdeev pp 4122–4124 DOI: 10.1021/jp071435c

Electronic Structure and Bonding in Actinyl Ions and their Analogs Robert G. Denning pp 4125–4143 DOI: 10.1021/jp071061n

Wavelength and Metal Dependence in the Photofragmentation of a Gas-Phase Lanthanide β-Diketonate Complex Franklin P. Ow, Mary T. Berry, P. Stanley May, and Jeffrey I. Zink pp 4144–4149 DOI: 10.1021/jp068838h

The Exchange Coupling in Cr3On (n = 0−3) Clusters Ewald Janssens, Xin Juan Hou, Sven Neukermans, Xin Wang, Roger E. Silverans, Peter Lievens, and Minh Tho Nguyen pp 4150–4157 DOI: 10.1021/jp066982x Supporting Info

Experimental and Theoretical Study of the Structure and Reactivity of Fe1-2O≤6- Clusters with CO Nelly M. Reilly, J. Ulises Reveles, Grant E. Johnson, Shiv N. Khanna, and A. W. Castleman, Jr. pp 4158–4166 DOI: 10.1021/jp070182k Supporting Info

Electron Transfer to Protonated β-Alanine N-Methylamide in the Gas Phase: An Experimental and Computational Study of Dissociation Energetics and Mechanisms Chunxiang Yao, Erik A. Syrstad, and František Tureek pp 4167–4180 DOI: 10.1021/jp0705020 Supporting Info

On the Perturbation of the Intramolecular H-Bond in Diols by Supercritical CO2: A Theoretical and Spectroscopic Study Benjamin Renault, Eric Cloutet, Henri Cramail, Thierry Tassaing, and Marcel Besnard pp 4181–4187 DOI: 10.1021/jp0673314

Enhanced Two-Photon Absorption and Ultrafast Dynamics of a New Multibranched Chromophore with a Dibenzothiophene Core Yongli Yan, Bo Li, Kangjun Liu, Zhiwei Dong, Xiaomei Wang, and Shixiong Qian pp 4188–4194 DOI: 10.1021/jp067783g

Synthesis and Magnetic Properties of One-Dimensional Zinc Nickel Oxide Solid Solution Xiao Li Zhang, Ru Qiao, Ri Qiu, Yan Li, and Young Soo Kang pp 4195–4198 DOI: 10.1021/jp068650y

Solvent Effects on NMR Isotropic Shielding Constants. A Comparison between Explicit Polarizable Discrete and Continuum Approaches Kestutis Aidas, Andreas Møgelhøj, Hanna Kjær, Christian B. Nielsen, and Kurt V. Mikkelsen, Kenneth Ruud, Ove Christiansen, Jacob Kongsted pp 4199–4210 DOI: 10.1021/jp068693e

Structure of the Naphthalene Dimer from Rare Gas Tagging Carine Gilliéron, Neeraj Sharma, Klaas Nauta, and Timothy W. Schmidt pp 4211–4214 DOI: 10.1021/jp0687504

Zinc Oxide Prepared by Homogeneous Hydrolysis with Thioacetamide, Its Destruction of Warfare Agents, and Photocatalytic Activity Vendula Houšková, Václav Štengl, Snejana Bakardjieva, Nataliya Murafa, Andrea Kalendová, and Frantisek Opluštil pp 4215–4221 DOI: 10.1021/jp070878d

Experimental and Theoretical Study of the CD Spectra and Conformational Properties of Axially Chiral 2,2‘-, 3,3‘-, and 4,4‘-Biphenol Ethers Tadashi Mori, Yoshihisa Inoue, and Stefan Grimme pp 4222–4234 DOI: 10.1021/jp071709w Supporting Info

Kinetics and Mechanism of the Oxidation of Tetrathionate by Iodine in a Slightly Acidic Medium Attila Kerek and Attila K. Horváth pp 4235–4241 DOI: 10.1021/jp067813f Supporting Info

Local Electronic Structure of Olivine Phases of LixFePO4 Shu Miao, Michael Kocher, Peter Rez, Brent Fultz, Rachid Yazami, and Channing C. Ahn pp 4242–4247 DOI: 10.1021/jp068605q

Statistical Thermodynamic Description of Homogeneous Dispersive Kinetics Peter J. Skrdla pp 4248–4251 DOI: 10.1021/jp070217g

Fluorescence Studies of Terrylene in a Supersonic Jet: Indication of A Dark Electronic State Below the Allowed Transition I. Deperasińska, A. Zehnacker, F. Lahmani, P. Borowicz, and J. Sepioł pp 4252–4258 DOI: 10.1021/jp070337o

Gaseous Species as Reaction Tracers in the Solvothermal Synthesis of the Zinc Oxide Terephthalate MOF-5 Steffen Hausdorf, Felix Baitalow, Jürgen Seidel, and Florian O. R. L. Mertens pp 4259–4266 DOI: 10.1021/jp0708291

On the Effect of 1,4-Diazabicyclo[2.2.2]octane on the Singlet-Oxygen Dimol Emission: Chemical Generation of (1O2)2 in Peroxide Reactions Dmitri V. Kazakov, Valeri P. Kazakov, Gulchekhra Ya. Maistrenko, Dmitri V. Mal'zev, and Reinhard Schmidt pp 4267–4273 DOI: 10.1021/jp070629p Supporting Info

On the Effect of 1,4-Diazabicyclo[2.2.2]octane on the Singlet-Oxygen Dimol Emission: Photosensitized Generation of (1O2)2 Dmitri V. Kazakov and Reinhard Schmidt pp 4274–4279 DOI: 10.1021/jp070630o

Singlet Oxygen (O2(1Δg)) Quenching by Dihydropterins M. Laura Dántola, Andrés H. Thomas, André M. Braun, Esther Oliveros, and Carolina Lorente pp 4280–4288 DOI: 10.1021/jp071278h

Uptake and UV-Photooxidation of Gas-Phase Polyaromatic Hydrocarbons on the Surface of Atmospheric Water Films. 2. Effects of Dissolved Surfactants on Naphthalene Photooxidation Jing Chen and Kalliat T. Valsaraj pp 4289–4296 DOI: 10.1021/jp068394p Supporting Info

NMR Study of Methane + Ethane Structure I Hydrate Decomposition Steven F. Dec, Kristen E. Bowler, Laura L. Stadterman, Carolyn A. Koh, and E. Dendy Sloan, Jr. pp 4297–4303 DOI: 10.1021/jp070442y

Ligand Mixture Effects in Metal Complex Lability José Salvador, José Luis Garcés, Encarnació Companys, Joan Cecilia, Josep Galceran, Jaume Puy, and Raewyn M. Town pp 4304–4311 DOI: 10.1021/jp0707844

Bromine Enrichment in the Near-Surface Region of Br-Doped NaCl Single Crystals Diagnosed by Rutherford Backscattering Spectrometry M. Hess, U. K. Krieger, C. Marcolli, T. Huthwelker, M. Ammann, W. A. Lanford, and Th. Peter pp 4312–4321 DOI: 10.1021/jp0674120

Ultraviolet Absorption Spectrum of Chlorine Peroxide, ClOOCl Francis D. Pope, Jaron C. Hansen, Kyle D. Bayes, Randall R. Friedl, and Stanley P. Sander pp 4322–4332 DOI: 10.1021/jp067660w Supporting Info

Mechanism of Heterogeneous Reaction of Carbonyl Sulfide on Magnesium Oxide Yongchun Liu, Hong He, Wenqing Xu, and Yunbo Yu pp 4333–4339 DOI: 10.1021/jp069015v

Protonation Processes and Electronic Spectra of Histidine and Related Ions Zhijian Huang, Zijing Lin, and Ce Song pp 4340–4352 DOI: 10.1021/jp067280a Supporting Info

Interaction of Triatomic Germanium with Lithium Atoms: Electronic Structure and Stability of Ge3Lin Clusters G. Gopakumar, Peter Lievens, and Minh Tho Nguyen pp 4353–4361 DOI: 10.1021/jp0673866

Electronic Structure and Physicochemical Properties Characterization of the Amino Acids 12−26 of TP53: A Theoretical Study Carolina Barrientos-Salcedo, Diego Arenas-Aranda, Fabio Salamanca-Gómez, Rocío Ortiz-Muñiz, and Catalina Soriano-Correa pp 4362–4369 DOI: 10.1021/jp067841y

Electronic Excitations of Glycine, Alanine, and Cysteine Conformers from First-Principles Calculations R. Maul, M. Preuss, F. Ortmann, K. Hannewald, and F. Bechstedt pp 4370–4377 DOI: 10.1021/jp068294j

Structures and Electronic Properties of Al7X0,- and Al13X1,2,12- Clusters with X=F, Cl, and Br Jiao Sun, Wen-Cai Lu, Li-Zhen Zhao, Wei Zhang, Ze-Sheng Li, and Chia-Chung Sun pp 4378–4383 DOI: 10.1021/jp068591o

Density Functional Study toward Understanding Dehydrogenation of the Adenine−Thymine Base Pair and Its Anion Hujun Xie, Fei Xia, and Zexing Cao pp 4384–4390 DOI: 10.1021/jp0686137

Interaction of Amino Acids with Gold and Silver Clusters A. H. Pakiari and Z. Jamshidi pp 4391–4396 DOI: 10.1021/jp070306t

Methyl 4-O-Acetyl-3-azido- and 3-Azido-4-O-methylsulfonyl-2,3,6,-trideoxyhex-5- enopyranosides in DFT-Level Conformational Studies Andrzej Nowacki and Beata Liberek pp 4397–4403 DOI: 10.1021/jp0705828

A Theoretical Study of the Photodetachment and Intramolecular Hydrogen-Bonding Energies of Hydrogen Maleate Anions Shan Xi Tian and Hai-Bei Li pp 4404–4410 DOI: 10.1021/jp070730u

Reliable Predictions of the Thermochemistry of Boron−Nitrogen Hydrogen Storage Compounds: BxNxHy, x = 2, 3 Myrna H. Matus, Kevin D. Anderson, Donald M. Camaioni, S. Thomas Autrey, and David A. Dixon pp 4411–4421 DOI: 10.1021/jp070931y Supporting Info

pKa Calculations of Aliphatic Amines, Diamines, and Aminoamides via Density Functional Theory with a Poisson−Boltzmann Continuum Solvent Model Vyacheslav S. Bryantsev, Mamadou S. Diallo, and William A. Goddard, III pp 4422–4430 DOI: 10.1021/jp071040t Supporting Info

Theoretical Evidence for a NH···XC Blue-Shifting Hydrogen Bond: Complexes Pairing Monohalomethanes with HNO Mohammad Solimannejad, Steve Scheiner pp 4431–4435 DOI: 10.1021/jp071695u

Substituent Effects on the Energies of the Electronic Transitions of Geminally Diphenyl-Substituted Trimethylenemethane (TMM) Radical Cations. Experimental and Theoretical Evidence for a Twisted Molecular and Localized Electronic Structure Hayato Namai, Hiroshi Ikeda, Nobuyuki Kato, and Kazuhiko Mizuno pp 4436–4442 DOI: 10.1021/jp068308l Supporting Info

Fast Approaches for Molecular Polarizability Calculations Junmei Wang, Xiang-Qun Xie, Tingjun Hou, and Xiaojie Xu pp 4443–4448 DOI: 10.1021/jp068423w Supporting Info

Electron Spin Exchange Processes in Strongly Coupled Spin Triads Matvey V. Fedin, Sergey L. Veber, Igor A. Gromov, Victor I. Ovcharenko, Renad Z. Sagdeev, and Elena G. Bagryanskaya pp 4449–4455 DOI: 10.1021/jp068585s

Theoretical Rates for the Emission of Atomic Hydrogen from a Naphthalene Cation T. Pino, P. Parneix, F. Calvo, and Ph. Bréchignac pp 4456–4463 DOI: 10.1021/jp068504s

Calculation of Entropy and Heat Capacity of Organic Compounds in the Gas Phase. Evaluation of a Consistent Method without Adjustable Parameters. Applications to Hydrocarbons DeLos F. DeTar pp 4464–4477 DOI: 10.1021/jp066312r Supporting Info

Rovibrational Spectra of LiH2+, LiHD+ and LiD2+ Determined from FCI Property Surfaces Alister J. Page and Ellak I. von Nagy-Felsobuki pp 4478–4488 DOI: 10.1021/jp066369d Supporting Info

Predictions of the Geometries and Fluorescence Emission Energies of Oxyluciferins Tianxiao Yang and John D. Goddard pp 4489–4497 DOI: 10.1021/jp068542b Supporting Info

Kinetics of Oxygen Exchange over CeO2−ZrO2 Fluorite-Based Catalysts Ekaterina M. Sadovskaya, Yulia A. Ivanova, Larisa G. Pinaeva, Giacomo Grasso, Tatiana G. Kuznetsova, Andre van Veen, Vladislav A. Sadykov, and Claude Mirodatos pp 4498–4505 DOI: 10.1021/jp0687706

Electron Density Topological Properties Are Useful To Assess the Difference between Hydrogen and Dihydrogen Complexes David Hugas, Sílvia Simon, and Miquel Duran pp 4506–4512 DOI: 10.1021/jp070080u Supporting Info

Aromaticity of Distorted Benzene Rings: Exploring the Validity of Different Indicators of Aromaticity Ferran Feixas, Eduard Matito, Jordi Poater, and Miquel Solà pp 4513–4521 DOI: 10.1021/jp0703206 Supporting Info

Density Functional Theory Treatment of Electron Correlation in the Nuclear−Electronic Orbital Approach Michael V. Pak, Arindam Chakraborty, and Sharon Hammes-Schiffer pp 4522–4526 DOI: 10.1021/jp0704463

Structures of Water Octamers (H2O)8: Exploration on Ab Initio Potential Energy Surfaces by the Scaled Hypersphere Search Method Satoshi Maeda and Koichi Ohno pp 4527–4534 DOI: 10.1021/jp070606a Supporting Info

Theoretical Study of the Mechanism for the Markovnikov Addition of Imidazole to Vinyl Acetate Catalyzed by the Ionic Liquid [bmIm]OH Hui Sun, Dongju Zhang, Fang Wang, and Chengbu Liu pp 4535–4541 DOI: 10.1021/jp070962t Supporting Info

Molecular Structure of Chloro-dodecafluorosubphthalocyanato Boron(III) by Gas-Phase Electron Diffraction and Quantum Chemical Calculations S. Samdal and H. V. Volden, V. R. Ferro and J. M. García de la Vega, D. González-Rodríguez and T. Torres pp 4542–4550 DOI: 10.1021/jp0710988 Supporting Info

Renner−Teller Bending Frequencies of the à 2Π State of OCS+ Steven E. Wheeler, Andrew C. Simmonett, and Henry F. Schaefer, III pp 4551–4555 DOI: 10.1021/jp0712046

Issue 21

Theoretical and Experimental Investigations of the Electronic Rydberg States of Diazomethane: Assignments and State Interactions Igor Fedorov, Lucas Koziol, Guosheng Li, Jessica A. Parr, Anna I. Krylov, and Hanna Reisler pp 4557–4566 DOI: 10.1021/jp071590r

Probing the Sub-microsecond Photodissociation Dynamics in Gas-Phase Retinal Chromophores Lutz Lammich, Iben Bloch Nielsen, Hella Sand, Annette Svendsen, and Lars H. Andersen pp 4567–4572 DOI: 10.1021/jp070331z

Effect of Sensitizer Protonation on Singlet Oxygen Production in Aqueous and Nonaqueous Media Jacob Arnbjerg, Mette Johnsen, Christian B. Nielsen, Mikkel Jørgensen, and Peter R. Ogilby pp 4573–4583 DOI: 10.1021/jp066843f

Excited State Intramolecular Proton Transfer in 2-(2‘-Arylsulfonamidophenyl)benzimidazole Derivatives: Insights into the Origin of Donor Substituent-Induced Emission Energy Shifts Yonggang Wu, PaDreyia V. Lawson, Maged M. Henary, Karin Schmidt, Jean-Luc Brédas, and Christoph J. Fahrni pp 4584–4595 DOI: 10.1021/jp068832s Supporting Info

Cooperative Triple-Proton/Hydrogen Atom Relay in 7-Azaindole(CH3OH)2 in the Gas Phase: Remarkable Change in the Reaction Mechanism from Vibrational-Mode Specific to Statistical Fashion with Increasing Internal Energy Kenji Sakota, Naomi Inoue, Yusuke Komoto, and Hiroshi Sekiya pp 4596–4603 DOI: 10.1021/jp070359a Supporting Info

Using Internal Coordinates to Describe Photoinduced Geometry Changes in MLCT Excited States Mark R. Waterland, Sarah L. Howell, and Keith C. Gordon pp 4604–4611 DOI: 10.1021/jp070389d Supporting Info

Substituent Effect on g-Tensor: Multifrequency ESR Study and DFT Calculation of Polycrystalline Phenoxyl Radicals in Diamagnetic Crystals Toshiki Yamaji, Islam SM Saiful, Masaaki Baba, Seigo Yamauchi, and Jun Yamauchi pp 4612–4619 DOI: 10.1021/jp071263j Supporting Info

Theoretical Investigation of the Gas-Phase Kinetics Active during the GaN MOVPE Davide Moscatelli and Carlo Cavallotti pp 4620–4631 DOI: 10.1021/jp068318m Supporting Info

Thermochemical Kinetics of Hydrogen-Atom Transfers between Methyl, Methane, Ethynyl, Ethyne, and Hydrogen Jingjing Zheng, Yan Zhao, and Donald G. Truhlar pp 4632–4642 DOI: 10.1021/jp070252n

Gas-Phase Heats of Formation for Alkylimmonium Cations by Photoionization Mass Spectrometry John C. Traeger pp 4643–4649 DOI: 10.1021/jp068697j Supporting Info

Simplification of Complex EPR Spectra by Cepstral Analysis Ranjan Das, Michael K. Bowman, Haim Levanon, and James R. Norris, Jr. pp 4650–4657 DOI: 10.1021/jp066327p

Existence and Reactivity of Three Forms of Orthophthalaldehyde in Aqueous Solutions. Polarographic, Voltammetric, and Spectrophotometric Study Nuha Salem, Silvana Andreescu, Eliona Kulla, and Petr Zuman pp 4658–4670 DOI: 10.1021/jp071151s Supporting Info

Computational Study on the Properties and Structure of Methyl Lactate Santiago Aparicio pp 4671–4683 DOI: 10.1021/jp070841t Supporting Info

Aromaticity in Polyacene Analogues of Inorganic Ring Compounds Pratim Kumar Chattaraj and Debesh Ranjan Roy pp 4684–4696 DOI: 10.1021/jp071030s

Density Functional and Ab Initio Study of Cr(CO)n (n = 1−6) Complexes Joonghan Kim, Tae Kyu Kim, Jangbae Kim, Yoon Sup Lee, and Hyotcherl Ihee pp 4697–4710 DOI: 10.1021/jp066081o Supporting Info

Intensity of d−d Symmetry-Forbidden Electronic Transition in Cr(CO)6 Alexandre B. Rocha pp 4711–4713 DOI: 10.1021/jp070334b

MS-CASPT2 Calculation of Excess Electron Transfer in Stacked DNA Nucleobases Lluís Blancafort and Alexander A. Voityuk pp 4714–4719 DOI: 10.1021/jp067886z Supporting Info

Theoretical Study of the Reaction from 6-Methylidene Penem to Seven-Membered Ring Intermediates Rui Li, Dacheng Feng, and Maoxia He pp 4720–4725 DOI: 10.1021/jp070685q Supporting Info

Influence of Silicon Defects on the Adsorption of Thiophene-like Compounds on Polycyclic Aromatic Hydrocarbons: A Theoretical Study Using Thiophene + Coronene as the Simplest Model Annia Galano: p 4726 DOI: 10.1021/jp072254d

Issue 22

Stability of the Hydrogen Trioxy Radical via Infrared Action Spectroscopy Craig Murray, Erika L. Derro, Timothy D. Sechler, and Marsha I. Lester pp 4727–4730 DOI: 10.1021/jp071473w

Dynamics of p-Terphenyl Crystals at the Phase Transition Temperature: A Zero-Field EPR Study of the Photoexcited Triplet State of Pentacene in p-Terphenyl Crystals Jun Lang, David J. Sloop, and Tien-Sung Lin pp 4731–4736 DOI: 10.1021/jp070251v

Photoactivity and UV Absorption Spectroscopy of RCo(CO)4 (R = H, CH3) Organometallic Complexes David Ambrosek, Sebastien Villaume, Chantal Daniel, and Leticia González pp 4737–4742 DOI: 10.1021/jp0704259

Bimolecular Hole Transfer from the Trimethoxybenzene Radical Cation in the Excited State Xichen Cai, Mamoru Fujitsuka, and Tetsuro Majima pp 4743–4747 DOI: 10.1021/jp0705626

Chemistry in Acetone Complexes of Metal Dications: A Remarkable Ethylene Production Pathway Jianhua Wu, Dan Liu, Jian-Ge Zhou, and Frank Hagelberg, Sung Soo Park, Alexandre A. Shvartsburg pp 4748–4758 DOI: 10.1021/jp068574z Supporting Info

Thermodynamics and Kinetics of Methylboroxine·Amine Adduct Formation: A Computational Study Jeremy Kua and Charles R. Gyselbrecht pp 4759–4766 DOI: 10.1021/jp0708594 Supporting Info

UV Near-Resonance Raman Spectroscopic Study of 1,1‘-Bi-2-naphthol Solutions Zun-yun Li, Dong-ming Chen, Tian-jing He, and Fan-chen Liu pp 4767–4775 DOI: 10.1021/jp070662b

Nature of the Aqueous Hydroxide Ion Probed by X-ray Absorption Spectroscopy Christopher D. Cappa, Jared D. Smith, Benjamin M. Messer, Ronald C. Cohen, and Richard J. Saykally pp 4776–4785 DOI: 10.1021/jp070551c Supporting Info

Transportation of Sulfur Mustard (HD) in Alkyd Coating Rong-Zhang Hao, Zhen-Xing Cheng, Hai-Yan Zhu, Guo-Min Zuo, and Chun-Ming Zhang pp 4786–4791 DOI: 10.1021/jp071453u

Concerted and Stepwise Reaction Mechanisms for the Addition of Ozone to Acetylene: A Computational Study Wai-To Chan, Chang'e Weng, and John D. Goddard pp 4792–4803 DOI: 10.1021/jp0633188 Supporting Info

Heterogeneous Chemistry of Organic Acids on Soot Surfaces Nicholas P. Levitt, Renyi Zhang, Huaxin Xue, and Jianmin Chen pp 4804–4814 DOI: 10.1021/jp0700480

Can the Four-Coordinated, Penta-Valent Oxygen in Hydroxide Water Clusters Be Detected through Experimental Vibrational Spectroscopy? Xiaohu Li, Virginia E. Teige, and Srinivasan S. Iyengar pp 4815–4820 DOI: 10.1021/jp070241u Supporting Info

A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT) Study on Optical Transitions in Oligo(p-phenylenevinylene)−Fullerene Dyads and the Applicability to Resonant Energy Transfer Teemu L. J. Toivonen and Terttu I. Hukka pp 4821–4828 DOI: 10.1021/jp068413v Supporting Info

Computational Study of Thioflavin T Torsional Relaxation in the Excited State Vitali I. Stsiapura and Alexander A. Maskevich, Valery A. Kuzmitsky, Konstantin K. Turoverov and Irina M. Kuznetsova pp 4829–4835 DOI: 10.1021/jp070590o Supporting Info

Vertical and Adiabatic Ionization Potentials of Fluorinated, Chlorinated, and Chlorofluorinated Ethylenes Using G2 and G3 Theories Noriberto A. Pradie and Harrald V. Linnert pp 4836–4848 DOI: 10.1021/jp061683t Supporting Info

Theoretical Study on the Ground and Excited States of Dicyanocarbene (C3N2) and Its Isomers: A Low-Temperature Matrix Emission Spectrum Attributable to 3-Cyano-2H-azirenylidene Rajat K. Chaudhuri, S. L. N. G. Krishnamachari pp 4849–4854 DOI: 10.1021/jp066358k

Information-Scattering Perspective on Orbital Hybridization Roman F. Nalewajski pp 4855–4861 DOI: 10.1021/jp079501y

Is Spin-Component Scaled Second-Order Møller−Plesset Perturbation Theory an Appropriate Method for the Study of Noncovalent Interactions in Molecules? Jens Antony and Stefan Grimme pp 4862–4868 DOI: 10.1021/jp070589p Supporting Info

2006, Volume 110A A. J. C. Varandas and S. P. J. Rodrigues: New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN from a Multiproperty Fit to Accurate ab Initio Energies and Rovibrational Calculations pp 4869–4870 DOI: 10.1021/jp073029z Supporting Info

Theoretical Models on the Cu2O2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues Christopher J. Cramer, Marta Włoch, Piotr Piecuch, Cristina Puzzarini, and Laura Gagliardi: p 4871 DOI: 10.1021/jp073128c

Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models Christopher J. Cramer,* Armagan Kinal, Marta Włoch, Piotr Piecuch, and Laura Gagliardi: p 4871 DOI: 10.1021/jp0731295 Supporting Info

QSPR for Physical Properties of cata-Condensed Benzenoids Using Two Simple Dualist-Based Descriptors Alexandru T. Balaban and Matevž Pompe p 4871 DOI: 10.1021/jp0795199

Issue 23

Coherently Controlled Ultrafast Four-Wave Mixing Spectroscopy Joshua C. Vaughan, T. Hornung, K. W. Stone, and Keith A. Nelson pp 4873–4883 DOI: 10.1021/jp0662911

Effect of Hexafluorobenzene on the Photophysics of Pyrene Mark Perry, Claudio Carra, Michelle N. Chrétien, and J. C. Scaiano pp 4884–4889 DOI: 10.1021/jp0702797 Supporting Info

Charge-Transfer Controlled Exchange Interaction in Radical-Triplet Encounter Pairs as Studied by FT-EPR Spectroscopy Akio Kawai and Kazuhiko Shibuya pp 4890–4901 DOI: 10.1021/jp067753d Supporting Info

Solvation Dynamics of Electron Produced by Two-Photon Ionization of Liquid Polyols. II. Propanediols J. Bonin, I. Lampre, P. Pernot, and M. Mostafavi pp 4902–4913 DOI: 10.1021/jp068323q

Crossed Molecular Beam Studies of the Reactions of Allyl Radicals, C3H5(X2A2), with Methylacetylene (CH3CCH(X1A1)), Allene (H2CCCH2(X1A1)), and Their Isotopomers Y. Guo, A. M. Mebel, F. Zhang, X. Gu, and R. I. Kaiser pp 4914–4921 DOI: 10.1021/jp0714466

Structures of Small Li(NH3)n and Li(NH3)n+ Clusters (n = 1−5): Evidence from Combined Photoionization Efficiency Measurements and ab Initio Calculations Tom E. Salter and Andrew M. Ellis pp 4922–4926 DOI: 10.1021/jp071622a

New Diagnostic of the Most Populated Conformer of Tetrahydrofuran in the Gas Phase Tiecheng Yang, Guolin Su, Chuangang Ning, Jingkang Deng, Feng Wang, Shufeng Zhang, Xueguang Ren, and Yanru Huang pp 4927–4933 DOI: 10.1021/jp066299a

Systematic Effect of Benzo-Annelation on Oxo−Hydroxy Tautomerism of Heterocyclic Compounds. Experimental Matrix-Isolation and Theoretical Study Anna Gerega, Leszek Lapinski, Maciej J. Nowak, Al'ona Furmanchuk, and Jerzy Leszczynski pp 4934–4943 DOI: 10.1021/jp070408j

HeI Photoelectron Spectroscopy and Theoretical Study of Trichloromethanesulfenyl Acetate, CCl3SOC(O)CH3, and Trichloromethanesulfenyl Trifluoroacetate, CCl3SOC(O)CF3 Lin Du, Li Yao, Xiaoqing Zeng, Maofa Ge, and Dianxun Wang pp 4944–4949 DOI: 10.1021/jp070601d Supporting Info

Combined ESR and Thermodynamic Studies of the Superoxide Adduct of 5-(Diethoxyphosphoryl)-5-Methyl-1-Pyrroline N-Oxide (DEPMPO): Hindered Rotation around the O−O Bond Evidenced by Two-Dimensional Simulation of Temperature-Dependent Spectra Antal Rockenbauer, Jean-Louis Clément, Marcel Culcasi, Anne Mercier, Paul Tordo, and Sylvia Pietri pp 4950–4957 DOI: 10.1021/jp070679u

Oxidation of Cyclic Dipeptides by Photoinduced H-Atom Abstraction. A Laser Flash FT EPR and Optical Spectroscopy Study Peter Tarábek, Marija Bonifaić, and Dieter Beckert pp 4958–4964 DOI: 10.1021/jp0709914

Optical Properties of the Phosphorescent Trinuclear Copper(I) Complexes of Pyrazolates: Insights from Theory Bo Hu, Godefroid Gahungu, and Jingping Zhang pp 4965–4973 DOI: 10.1021/jp0689215 Supporting Info

Thermochemical and Kinetic Analysis on the Reactions of O2 with Products from OH Addition to Isobutene, 2-Hydroxy-1,1-dimethylethyl, and 2-Hydroxy-2-methylpropyl Radicals: HO2 Formation from Oxidation of Neopentane, Part II Hongyan Sun, Joseph W. Bozzelli, and Chung K. Law pp 4974–4986 DOI: 10.1021/jp070072d Supporting Info

Single-Particle Light Scattering: Imaging and Dynamical Fluctuations in the Polarization and Spectral Response Haw Yang pp 4987–4997 DOI: 10.1021/jp071129z Supporting Info

Temperature Dependence of Excited State Proton Transfer in Ice Pavel Leiderman, Anna Uritski, and Dan Huppert pp 4998–5007 DOI: 10.1021/jp070424g

Interaction between Water Molecules and Zinc Sulfide Nanoparticles Studied by Temperature-Programmed Desorption and Molecular Dynamics Simulations Hengzhong Zhang, James R. Rustad, and Jillian F. Banfield pp 5008–5014 DOI: 10.1021/jp0688916

Structure Modeling of Trivalent Lanthanum and Lutetium Complexes: Sparkle/PM3 Nivan B. da Costa, Jr., Ricardo O. Freire, Alfredo M. Simas, and Gerd B. Rocha pp 5015–5018 DOI: 10.1021/jp0672104 Supporting Info

Theoretical Investigation of Hyperthermal Reactions at the Gas−Liquid Interface: O (3P) and Squalane Dongwook Kim and George C. Schatz pp 5019–5031 DOI: 10.1021/jp0700478

Computational Studies of Intramolecular Hydrogen Atom Transfers in the β-Hydroxyethylperoxy and β-Hydroxyethoxy Radicals Keith T. Kuwata, Theodore S. Dibble, Emily Sliz, and Erin B. Petersen pp 5032–5042 DOI: 10.1021/jp0704113 Supporting Info

A Group Additivity Algorithm for Polychlorinated Dibenzofurans Derived from Selected DFT Analyses Dennis Thompson, Bruce C. R. Ewan pp 5043–5047 DOI: 10.1021/jp0709499

Structural Variation of Silver Clusters from Ag13 to Ag160 Xiaoli Yang, Wensheng Cai, and Xueguang Shao pp 5048–5056 DOI: 10.1021/jp0711895

Potential Energy Surface for Asymmetrically Substituted Reactions of Type CWXYZ + A. Kinetics Study Cipriano Rangel and Joaquín Espinosa-García pp 5057–5062 DOI: 10.1021/jp071264b

Didehydrophenanthrenes: Structure, Singlet−Triplet Splitting, and Aromaticity Jordi Poater, F. Matthias Bickelhaupt, and Miquel Solà pp 5063–5070 DOI: 10.1021/jp0714320 Supporting Info

The 1,2,3-Tridehydrobenzene Triradical: 2B or Not 2B? The Answer is 2A! Lucas Koziol, Michael Winkler, K.N. Houk, Sugumar Venkataramani, Wolfram Sander, and Anna I. Krylov pp 5071–5080 DOI: 10.1021/jp0714522

The Conformers of Hydroxyacetaldehyde Yanping Fan, Lai Peng Leong, and Ryan P. A. Bettens pp 5081–5085 DOI: 10.1021/jp064408f

Mechanism of OH Radical Reactions with HCN and CH3CN: OH Regeneration in the Presence of O2 Annia Galano pp 5086–5091 DOI: 10.1021/jp0708345

Density Functional Theory Calculations and Vibrational Circular Dichroism of Aromatic Foldamers Laurent Ducasse, Frédéric Castet, Alain Fritsch, Ivan Huc, and Thierry Buffeteau pp 5092–5098 DOI: 10.1021/jp071645p Supporting Info

Insight into Global Reaction Mechanism of [C2, H4, O] System from ab Initio Calculations by the Scaled Hypersphere Search Method Xia Yang, Satoshi Maeda, and Koichi Ohno pp 5099–5110 DOI: 10.1021/jp071238d Supporting Info

First Principles NMR Calculations by Fragmentation Adrian M. Lee and Ryan P. A. Bettens pp 5111–5115 DOI: 10.1021/jp0718754 Supporting Info

Comment on “Origin of the Nonplanarity of Tetrafluoro Cyclobutadiene, C4F4” Felix Koehler and Rainer Herges, Amnon Stanger pp 5116–5118 DOI: 10.1021/jp070372v

Reply to “Comment on ‘Origin of the Nonplanarity of Tetrafluoro Cyclobutadiene, C4F4'” Prasenjit Seal and Swapan Chakrabarti pp 5119–5121 DOI: 10.1021/jp0711141

Issue 24

Hydration of Hg2+ in Aqueous Solution Studied by Neutron Diffraction with Isotopic Substitution Oleg Sobolev, Gabriel J. Cuello, Gabriela Román-Ross, Neal T. Skipper, and Laurent Charlet pp 5123–5125 DOI: 10.1021/jp072650w

General Method for Reducing Adaptive Laser Pulse-Shaping Experiments to a Single Control Variable Matthew A. Montgomery, Robert R. Meglen, and Niels H. Damrauer pp 5126–5129 DOI: 10.1021/jp073132o

Initial Excited-State Structural Dynamics of Thymine Are Coincident with the Expected Photochemical Dynamics Soujanya Yarasi, Philip Brost, and Glen R. Loppnow pp 5130–5135 DOI: 10.1021/jp071443t

Ultrafast Photoinduced Electron Transfer in Directly Linked Porphyrin−Ferrocene Dyads Minoru Kubo, Yukie Mori, Masana Otani, Masataka Murakami, Yukihide Ishibashi, Masakazu Yasuda, Kohei Hosomizu, Hiroshi Miyasaka, Hiroshi Imahori, and Satoru Nakashima pp 5136–5143 DOI: 10.1021/jp071546b

Watching Na Atoms Solvate into (Na+,e-) Contact Pairs: Untangling the Ultrafast Charge-Transfer-to-Solvent Dynamics of Na- in Tetrahydrofuran (THF) Molly C. Cavanagh, Ross E. Larsen, and Benjamin J. Schwartz pp 5144–5157 DOI: 10.1021/jp071132i Supporting Info

The Solvation of Cu2+ with Gas-Phase Clusters of Water and Ammonia Bridgette J. Duncombe, Khadar Duale, Annabelle Buchanan-Smith, and Anthony J. Stace pp 5158–5165 DOI: 10.1021/jp0717286

Rotational Fluctuations of Water Confined to Layered Oxide Materials: Nonmonotonous Temperature Dependence of Relaxation Times Ligia Frunza, Andreas Schönhals, Stefan Frunza, Vasile I. Parvulescu, Bogdan Cojocaru, Daniel Carriazo, Cristina Martín, and Vicente Rives pp 5166–5175 DOI: 10.1021/jp0717140

Two-Dimensional Circularly Polarized IR Photon Echo Spectroscopy of Polypeptides: Four-Wave-Mixing Optical Activity Measurement Jun-Ho Choi and Minhaeng Cho pp 5176–5184 DOI: 10.1021/jp0687044

Hydrogen-Bonding between Pyrimidine and Water: A Vibrational Spectroscopic Analysis S. Schlücker, J. Koster, R. K. Singh, and B. P. Asthana pp 5185–5191 DOI: 10.1021/jp0702292 Supporting Info

Structures and cis-to-trans Photoisomerization of Hexafluoro-1,3-butadiene Radical Cation: Electron Spin Resonance and Computational Studies Hong-Yan Xiao, Jun Cao, Ya-Jun Liu, Wei-Hai Fang, Hiroto Tachikawa, and Masaru Shiotani pp 5192–5200 DOI: 10.1021/jp070672c Supporting Info

Matrix Infrared Spectroscopic Studies of the MH−C2H3 and MH2−C2H2 Intermediates in the Reactions of Ethylene with Laser-Ablated Group 5 Metal Atoms Han-Gook Cho and Lester Andrews pp 5201–5210 DOI: 10.1021/jp0702806 Supporting Info

Spin State Selective Detection of Single Quantum Transitions Using Multiple Quantum Coherence: Simplifying the Analyses of Complex NMR Spectra Bikash Baishya and N. Suryaprakash pp 5211–5217 DOI: 10.1021/jp071187k

Kinetics for the Reactions of O- and O2- with O2(a1Δg) Measured in a Selected Ion Flow Tube at 300 K Anthony Midey, Itzhak Dotan, S. Lee, W. T. Rawlins, Mark A. Johnson, and A. A. Viggiano pp 5218–5222 DOI: 10.1021/jp071304b

The Structure of the Hydrated Electron. Part 1. Magnetic Resonance of Internally Trapping Water Anions: A Density Functional Theory Study Ilya A. Shkrob pp 5223–5231 DOI: 10.1021/jp068278m Supporting Info

The Structure of the Hydrated Electron. Part 2. A Mixed Quantum/Classical Molecular Dynamics Embedded Cluster Density Functional Theory: Single−Excitation Configuration Interaction Study Ilya A. Shkrob, William J. Glover, Ross E. Larsen, and Benjamin J. Schwartz pp 5232–5243 DOI: 10.1021/jp0682816 Supporting Info

Ab Initio/DFT and AIM Studies on Dual Hydrogen-Bonded Complexes of 2-Hydroxypyridine/2-Pyridone Tautomerism Dong-ling Wu, Lang Liu, Guang-fei Liu, and Dian-zeng Jia pp 5244–5252 DOI: 10.1021/jp0702494

Theoretical Study of the Reaction Mechanisms Involved in the Thermal Intramolecular Reactions of 1,6-Fullerenynes Mireia Güell, Nazario Martín, Margarita Altable, Salvatore Filippone, Ángel Martín-Domenech, and Miquel Solà pp 5253–5258 DOI: 10.1021/jp0705368 Supporting Info

Glycine in an Electronically Excited State: Ab Initio Electronic Structure and Dynamical Calculations Eva Muchová, Petr Slavíek, Andrzej L. Sobolewski, and Pavel Hobza pp 5259–5269 DOI: 10.1021/jp071483x Supporting Info

Spin−Orbit Relativistic Time-Dependent Density Functional Calculations of the Metal and Ligand Pre-Edge XAS Intensities of Organotitanium Complexes: TiCl4, Ti(η5-C5H5)Cl3, and Ti(η5-C5H5)2Cl2 Maurizio Casarin, Paola Finetti, Andrea Vittadini, Fan Wang, and Tom Ziegler pp 5270–5279 DOI: 10.1021/jp071561g Supporting Info

Experimental and Computational Thermochemical Study of 2- and 3-Thiopheneacetic Acid Methyl Esters María Victoria Roux, Manuel Temprado, and Rafael Notario, James S. Chickos, Ana Filipa L. O. M. Santos and Manuel A. V. Ribeiro da Silva pp 5280–5286 DOI: 10.1021/jp0720901 Supporting Info

Global Minimum Structures of Morse Clusters as a Function of the Range of the Potential: 81 ≤ N ≤ 160 Longjiu Cheng and Jinlong Yang pp 5287–5293 DOI: 10.1021/jp072238g Supporting Info

Spin Polarization, Delocalization, and the Effect of Nonplanarity in Hyperfine Coupling Constants of Perfluorinated Alkyl Radicals Svetlin Mitov, Alexander Panchenko, and Emil Roduner pp 5294–5299 DOI: 10.1021/jp070990b

Conformation Dependence of the CαDα Stretch Mode in Peptides. 1. Isolated Alanine Peptide Structures Noemi G. Mirkin and Samuel Krimm pp 5300–5303 DOI: 10.1021/jp070852m

Restricted Geometry Optimization: A Different Way To Estimate Stabilization Energies for Aromatic Molecules of Various Types Peng Bao and Zhong-Heng Yu pp 5304–5313 DOI: 10.1021/jp067440i Supporting Info

Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles: Efficient and Reliable Excitation Energy Methods Young Min Rhee and Martin Head-Gordon pp 5314–5326 DOI: 10.1021/jp068409j

Theoretical Prediction of the S1−S0 Internal Conversion of 6-Cyanoazulene Yoshiaki Amatatsu pp 5327–5332 DOI: 10.1021/jp071092i Supporting Info

The Hartree−Fock−Heitler−London Method, III: Correlated Diatomic Hydrides Giorgina Corongiu pp 5333–5342 DOI: 10.1021/jp071221v

NMR Measurements and Density Functional Calculations of the 199Hg−13C Spin−Spin Coupling Tensor in Methylmercury Halides Jochen Autschbach, Anu M. Kantola and Jukka Jokisaari pp 5343–5348 DOI: 10.1021/jp0713817

Issue 25

Differential and Integral Cross Sections for the H + O2 → OH + O Combustion Reaction Pascal Honvault, Shi Ying Lin, Daiqian Xie, and Hua Guo pp 5349–5352 DOI: 10.1021/jp072904d

Femtosecond Pump−Probe Transient Absorption Study of the Photolysis of [Cp‘Mo(CO)3]2 (Cp‘ = η5-C5H4CH3): Role of Translational and Rotational Diffusion in the Radical Cage Effect Alan B. Oelkers, Lawrence F. Scatena, and David R. Tyler pp 5353–5360 DOI: 10.1021/jp064849z

Excited-State Dynamics of Donor−Acceptor Bridged Systems Containing a Boron−Dipyrromethene Chromophore: Interplay between Charge Separation and Reorientational Motion Guillaume Duvanel, Natalie Banerji, and Eric Vauthey pp 5361–5369 DOI: 10.1021/jp071560o Supporting Info

Evidence for an Intramolecular Charge Transfer State in 12‘-Apo-β-caroten-12‘-al and 8‘-Apo-β-caroten-8‘-al: Influence of Solvent Polarity and Temperature Matthäus Kopczynski, Florian Ehlers, Thomas Lenzer, and Kawon Oum pp 5370–5381 DOI: 10.1021/jp0672252

K-Dependent Predissociation Dynamics of CS2 in the 210−216 nm Region Jun Chen, Ying Guo, Xiaoguo Zhou, Yong Shi, Shilin Liu, and Xingxiao Ma pp 5382–5387 DOI: 10.1021/jp0661894

Entropy Effects in the Fragmentation of 1,1-Dimethylhydrazine Ions Anne-Marie Boulanger, Emma E. Rennie, David M. P. Holland, David A. Shaw, and Paul M. Mayer pp 5388–5398 DOI: 10.1021/jp067863k Supporting Info

Multiple-Frequency EPR Spectra of Two Aqueous Gd3+ Polyamino Polypyridine Carboxylate Complexes: A Study of High Field Effects Alain Borel, Sabrina Laus, Andrzej Ozarowski, Christelle Gateau, Aline Nonat, Marinella Mazzanti, and Lothar Helm pp 5399–5407 DOI: 10.1021/jp066921z Supporting Info

Tautomerism Phenomenon of Pyrazolo[3,4-b]quinoline: Spectroscopic and Quantum Mechanical Studies S. Zapotoczny, A. Danel, M. T. Sterzel, and M. Pilch pp 5408–5414 DOI: 10.1021/jp0705166

Vibrational Overtone Spectroscopy of Three-Membered Rings Shizuka Hsieh, Benjamin J. Miller, A. Helena Södergren, and Henrik G. Kjaergaard pp 5415–5421 DOI: 10.1021/jp070636d Supporting Info

Mixed Quantum-Classical Molecular Dynamics Analysis of the Molecular-Level Mechanisms of Vibrational Frequency Shifts Christine M. Morales and Ward H. Thompson pp 5422–5433 DOI: 10.1021/jp071656i Supporting Info

Overtone Spectroscopy of Sulfonic Acid Derivatives Joseph R. Lane and Henrik G. Kjaergaard, Kathryn L. Plath and Veronica Vaida pp 5434–5440 DOI: 10.1021/jp0688005 Supporting Info

Resonance Raman De-Enhancement Caused by Excited State Mixed Valence Xianghuai Wang, Guadalupe Valverde-Aguilar, Michael N. Weaver, Stephen F. Nelsen, and Jeffrey I. Zink pp 5441–5447 DOI: 10.1021/jp071203d

Oxygenated Interface on Biomass Burn Tar Balls Determined by Single Particle Scanning Transmission X-ray Microscopy Alexei V. Tivanski, Rebecca J. Hopkins, Tolek Tyliszczak, and Mary K. Gilles pp 5448–5458 DOI: 10.1021/jp070155u Supporting Info

“Effective” Negative Surface Tension: A Property of Coated Nanoaerosols Relevant to the Atmosphere Purnendu Chakraborty and Michael R. Zachariah pp 5459–5464 DOI: 10.1021/jp070226p

DFT and TD-DFT Calculations on the Electronic Structures and Spectroscopic Properties of Cyclometalated Platinum(II) Complexes Xin Zhou, Qing-Jiang Pan, Bao-Hui Xia, Ming-Xia Li, Hong-Xing Zhang, and Au-Chin Tung pp 5465–5472 DOI: 10.1021/jp064044r Supporting Info

Investigation of the Electronic Spectra and Excited-State Geometries of Poly(para-phenylene vinylene) (PPV) and Poly(para-phenylene) (PP) by the Symmetry-Adapted Cluster Configuration Interaction (SAC-CI) Method Biswajit Saha, Masahiro Ehara, and Hiroshi Nakatsuji pp 5473–5481 DOI: 10.1021/jp068441d Supporting Info

Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic Acid Bases at the Coupled Cluster CC2 Level Timo Fleig and Stefan Knecht, Christof Hättig pp 5482–5491 DOI: 10.1021/jp0669409 Supporting Info

Calculations of Molecular Properties in Hybrid Coupled-Cluster and Molecular Mechanics Approach J. R. Hammond, M. Valiev, W. A. deJong, and K. Kowalski pp 5492–5498 DOI: 10.1021/jp070553x

Electron Density Analyses of Opioids: A Comparative Study Stephan Scheins, Marc Messerschmidt, Wolfgang Morgenroth, Carsten Paulmann, and Peter Luger pp 5499–5508 DOI: 10.1021/jp0709252 Supporting Info

Complexes with N−H+−P Hydrogen Bonds: Structures, Binding Energies, and Spin−Spin Coupling Constants Janet E. Del Bene pp 5509–5514 DOI: 10.1021/jp0711491 Supporting Info

Theoretical Study of Low-Spin, High-Spin, and Intermediate-Spin States of [FeIII(pap)2]+ (pap = N-2-pyridylmethylidene-2-hydroxyphenylaminato). Mechanism of Light-Induced Excited Spin State Trapping Hideo Ando, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki pp 5515–5522 DOI: 10.1021/jp0714163 Supporting Info

Molecular Tailoring and Prediction of Strongly Ferromagnetically Coupled Trimethylenemethane-Based Nitroxide Diradicals Md. Ehesan Ali, Abhishek Singha Roy, and Sambhu N. Datta pp 5523–5527 DOI: 10.1021/jp073076r Supporting Info

TD−DFT Investigation of Diarylethene Dyes with Cyclopentene, Dihydrothiophene, and Dihydropyrrole Bridges Eric A. Perpète, François Maurel, and Denis Jacquemin pp 5528–5535 DOI: 10.1021/jp071458r

Density Functional Studies on the Effects of Hydrogen Bonding on the Formation of a Charge-Transfer Complex between p-Benzoquinone and 2,6-Dimethoxyphenol Prakriti Ranjan Bangal pp 5536–5543 DOI: 10.1021/jp071612+ Supporting Info

Theoretical Investigation of the Excited States of Coumarin Dyes for Dye-Sensitized Solar Cells Yuki Kurashige, Takahito Nakajima, Saki Kurashige, and Kimihiko Hirao, Yoshinori Nishikitani pp 5544–5548 DOI: 10.1021/jp0720688

Accurate Evaluation of Valence and Low-Lying Rydberg States with Standard Time-Dependent Density Functional Theory Ilaria Ciofini and Carlo Adamo pp 5549–5556 DOI: 10.1021/jp0722152

Nucleophilicity of Indole Derivatives: Activating and Deactivating Effects Based on Proton Affinities and Electron Density Properties Nicolás Otero, Marcos Mandado, and Ricardo A. Mosquera pp 5557–5562 DOI: 10.1021/jp0708953

Vibrational Corrections to Magneto-Optical Rotation: A Computational Study Brendan C. Mort and Jochen Autschbach pp 5563–5571 DOI: 10.1021/jp070448n

The Hydrogen Molecule in Strong Magnetic Fields: Optimizations of Anisotropic Gaussian Basis Sets Atsushi Kubo pp 5572–5581 DOI: 10.1021/jp070809z

A Two Transition State Model for Radical−Molecule Reactions: Applications to Isomeric Branching in the OH−Isoprene Reaction Erin E. Greenwald, Simon W. North, Yuri Georgievskii, and Stephen J. Klippenstein pp 5582–5592 DOI: 10.1021/jp071412y Supporting Info

Full Dimensional Quantum Calculations of Vibrational Energies of N-Methyl Acetamide A. L. Kaledin and J. M. Bowman pp 5593–5598 DOI: 10.1021/jp0723822

Study of Temperature Effect on Far-Infrared Spectra of Liquid H2O and D2O by Analytical Theory and Molecular Dynamic Simulations Alexander Y. Zasetsky, Vladimir I. Gaiduk pp 5599–5606 DOI: 10.1021/jp0717903

Issue 26

Density Functional Tight Binding: Contributions from the American Chemical Society Symposium pp 5607–5608 DOI: 10.1021/jp079512r

Tight-Binding Density Functional Theory: An Approximate Kohn−Sham DFT Scheme G. Seifert pp 5609–5613 DOI: 10.1021/jp069056r

SCC-DFTB: What Is the Proper Degree of Self-Consistency? M. Elstner pp 5614–5621 DOI: 10.1021/jp071338j

Treatment of Collinear and Noncollinear Electron Spin within an Approximate Density Functional Based Method Christof Köhler and Thomas Frauenheim, Ben Hourahine, Gotthard Seifert, Michael Sternberg pp 5622–5629 DOI: 10.1021/jp068802p

Antibiotic Binding to Dizinc β-Lactamase L1 from Stenotrophomonas maltophilia: SCC-DFTB/CHARMM and DFT Studies Dingguo Xu and Hua Guo, Qiang Cui pp 5630–5636 DOI: 10.1021/jp068746s

Initial Steps toward Automating the Fitting of DFTB Erep(r) J. M. Knaup, B. Hourahine, and Th. Frauenheim pp 5637–5641 DOI: 10.1021/jp0688097

Density-Functional, Density-Functional Tight-Binding, and Wave Function Calculations on Biomolecular Systems Tomáš Kubař, Petr Jureka, Jiří Černý, Jan Řezá, Michal Otyepka, Haydée Valdés, and Pavel Hobza pp 5642–5647 DOI: 10.1021/jp068858j

Structure and Dynamics of β-Cyclodextrin in Aqueous Solution at the Density-Functional Tight Binding Level Thomas Heine, Hélio F. Dos Santos, Serguei Patchkovskii, and Hélio A. Duarte pp 5648–5654 DOI: 10.1021/jp068988s

Implementation of the SCC-DFTB Method for Hybrid QM/MM Simulations within the Amber Molecular Dynamics Package Gustavo de M. Seabra, Ross C. Walker, Marcus Elstner, David A. Case, and Adrian E. Roitberg pp 5655–5664 DOI: 10.1021/jp070071l

An Efficient LDA+U Based Tight Binding Approach Simone Sanna, B. Hourahine, Th. Gallauner, and Th. Frauenheim pp 5665–5670 DOI: 10.1021/jp0701237

Self-Interaction and Strong Correlation in DFTB B. Hourahine, S. Sanna, B. Aradi, C. Köhler, Th. Niehaus, and Th. Frauenheim pp 5671–5677 DOI: 10.1021/jp070173b

DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method B. Aradi, B. Hourahine, and Th. Frauenheim pp 5678–5684 DOI: 10.1021/jp070186p

Simulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State Hao Hu, Zhenyu Lu, Marcus Elstner, Jan Hermans, and Weitao Yang pp 5685–5691 DOI: 10.1021/jp070308d

The Green's Function Density Functional Tight-Binding (gDFTB) Method for Molecular Electronic Conduction Jeffrey R. Reimers, Gemma C. Solomon, Alessio Gagliardi, Ante Bilić, Noel S. Hush, Thomas Frauenheim, Aldo Di Carlo, and Alessandro Pecchia pp 5692–5702 DOI: 10.1021/jp070598y

pKa Analysis for the Zinc-Bound Water in Human Carbonic Anhydrase II: Benchmark for “Multiscale” QM/MM Simulations and Mechanistic Implications Demian Riccardi and Qiang Cui pp 5703–5711 DOI: 10.1021/jp070699w

Relativistic Parametrization of the Self-Consistent-Charge Density-Functional Tight-Binding Method. 1. Atomic Wave Functions and Energies Henryk A. Witek, Christof Köhler and Thomas Frauenheim, Keiji Morokuma, Marcus Elstner pp 5712–5719 DOI: 10.1021/jp070786o Supporting Info

Exploring SCC-DFTB Paths for Mapping QM/MM Reaction Mechanisms H. Lee Woodcock, Milan Hodošek, and Bernard R. Brooks pp 5720–5728 DOI: 10.1021/jp0714217

Combined Quantum Mechanical and Molecular Mechanical Simulations of One- and Two-Electron Reduction Potentials of Flavin Cofactor in Water, Medium-Chain Acyl-CoA Dehydrogenase, and Cholesterol Oxidase Sudeep Bhattacharyya, Marian T. Stankovich, Donald G. Truhlar, and Jiali Gao pp 5729–5742 DOI: 10.1021/jp071526+ Supporting Info

Application of the Computationally Efficient Self-Consistent-Charge Density-Functional Tight-Binding Method to Magnesium-Containing Molecules Zheng-Li Cai, Philip Lopez, Jeffrey R. Reimers, Qiang Cui, and Marcus Elstner pp 5743–5750 DOI: 10.1021/jp071701m Supporting Info

Looking at Self-Consistent-Charge Density Functional Tight Binding from a Semiempirical Perspective Nikolaj Otte, Mirjam Scholten, and Walter Thiel pp 5751–5755 DOI: 10.1021/jp0700130 Supporting Info

One- and Two-Photon Photosensitized Singlet Oxygen Production: Characterization of Aromatic Ketones as Sensitizer Standards Jacob Arnbjerg, Martin J. Paterson, Christian B. Nielsen, Mikkel Jørgensen, Ove Christiansen, and Peter R. Ogilby pp 5756–5767 DOI: 10.1021/jp071197l Supporting Info

Mechanism of Photocleavage of (Coumarin-4-yl)methyl Esters Reinhard Schmidt, Daniel Geissler, Volker Hagen, and Jürgen Bendig pp 5768–5774 DOI: 10.1021/jp071521c

What Definitively Controls the Photochemical Activity of Methylbenzonitriles and Methylanisoles? Insights from Theory Xuefei Xu, Zexing Cao, and Qianer Zhang pp 5775–5783 DOI: 10.1021/jp071975+ Supporting Info

Hydration Energies of Sodiated Amino Acids from Gas-Phase Equilibria Determinations Henryk Wincel pp 5784–5791 DOI: 10.1021/jp0721595

Quasi-Classical Trajectory Calculations Analyzing the Dynamics of the C−H Stretch Mode Excitation in the H + CHD3 Reaction J. Espinosa-García pp 5792–5799 DOI: 10.1021/jp072562b

Determination of the Formation of Dark State via Depleted Spontaneous Emission in a Complex Solvated Molecule Xunmin Guo, Sufan Wang, Andong Xia, and Hongmei Su pp 5800–5805 DOI: 10.1021/jp070531a Supporting Info

Photophysical Properties of Photoactive Molecules with Conjugated Push−Pull Structures Ying Gong, Xunmin Guo, Sufan Wang, Hongmei Su, and Andong Xia, Qingguo He and Fenglian Bai pp 5806–5812 DOI: 10.1021/jp0705323

Vibrational Analysis Study of Aluminum Trifluoride Phases Udo Gross, Stephan Rüdiger, Erhard Kemnitz, Klaus-Werner Brzezinka, Sanghamitra Mukhopadhyay, Christine Bailey, Adrian Wander, and Nicholas Harrison pp 5813–5819 DOI: 10.1021/jp072388r

Luminescence and Raman Spectra of Acetylacetone at Low Temperatures Vlasta Mohaek-Grošev, Krešimir Furić, and Hrvoje Ivanković pp 5820–5827 DOI: 10.1021/jp067157j Supporting Info

Intramolecular Proton-Transfer Processes Starting at Higher Excited States: A Fluorescence Study on 2-Butylamino-6-methyl-4-nitropyridine N-Oxide in Nonpolar Solutions Joost S. de Klerk, Anna Szemik-Hojniak, Freek Ariese, and Cees Gooijer pp 5828–5832 DOI: 10.1021/jp0672813

Characteristic Features in the Collision of Chemical Waves Depending on the Aspect Ratio of a Rectangular Field Mariko Matsushita, Satoshi Nakata, and Hiroyuki Kitahata pp 5833–5838 DOI: 10.1021/jp068207n

Radical Cations of Branched Alkanes As Observed in Irradiated Solutions by the Method of Time-Resolved Magnetic Field Effect V. I. Borovkov, P. A. Potashov, L. N. Shchegoleva, V. A. Bagryansky, and Y. N. Molin pp 5839–5844 DOI: 10.1021/jp071853h

Molecular Dynamics Investigation into the Structural Features and Transport Properties of C60 in Liquid Argon Kuan-Chuan Fang and Cheng-I Weng pp 5845–5850 DOI: 10.1021/jp070326v

Accurate Theoretical Determination of the Structure of Aromatic Complexes Is Complicated: The Phenol Dimer and Phenol···Methanol Cases Michal Kolář and Pavel Hobza pp 5851–5854 DOI: 10.1021/jp071486+ Supporting Info

Origin of Diastereoselectivity in the Synthesis of Chiral Bicyclic Lactams: π-Facial Selective Attack of Singlet Oxygen Induced by Hindered Internal Rotation Saron Catak, Hasan Celik, Ayhan S. Demir, and Viktorya Aviyente pp 5855–5863 DOI: 10.1021/jp071608y Supporting Info

Computational Study on Spectral Properties of the Selected Pigments from Various Photosystems: Structure−Transition Energy Relationship Zuzana Vokáová and Jaroslav V. Burda pp 5864–5878 DOI: 10.1021/jp071639t

Imaging Momentum Orbital Densities of Conformationally Versatile Molecules: A Benchmark Theoretical Study of the Molecular and Electronic Structures of Dimethoxymethane Y. R. Huang, S. Knippenberg, B. Hajgató, J.-P. François, J. K. Deng, and M. S. Deleuze pp 5879–5897 DOI: 10.1021/jp0719964

DFT Study of Conformational and Spectroscopic Properties of Yatakemycin Fabio Pichierri, Vinicio Galasso pp 5898–5906 DOI: 10.1021/jp071851x Supporting Info

Hydrogen Transfer vs Proton Transfer in 7-Hydroxy-quinoline·(NH3)3: A CASSCF/CASPT2 Study Antonio Fernández-Ramos, Emilio Martínez-Núñez, Saulo A. Vázquez, Miguel A. Ríos, Carlos M. Estévez, Manuela Merchán, and Luis Serrano-Andrés pp 5907–5912 DOI: 10.1021/jp072575p Supporting Info

Structure Enhancement Methodology Using Theory and Experiment: Gas-Phase Molecular Structures Using a Dynamic Interaction between Electron Diffraction, Molecular Mechanics, and Ab Initio Data Graeme R. Kafka, Sarah L. Masters, and David W. H. Rankin pp 5913–5920 DOI: 10.1021/jp072614x Supporting Info

The Role of Reaction Force and Chemical Potential in Characterizing the Mechanism of Double Proton Transfer in the Adenine−Uracil Complex Bárbara Herrera and Alejandro Toro-Labbé pp 5921–5926 DOI: 10.1021/jp065951z

Electronic Structure of Some Substituted Iron(II) Porphyrins. Are They Intermediate or High Spin? Meng-Sheng Liao, John D. Watts, and Ming-Ju Huang pp 5927–5935 DOI: 10.1021/jp070734z Supporting Info

Heats of Formation of Beryllium, Boron, Aluminum, and Silicon Re-examined by Means of W4 Theory Amir Karton and Jan M. L. Martin pp 5936–5944 DOI: 10.1021/jp071690x Supporting Info

Issue 27

Carbocation Branching Observed in a Simulation A. L. L. East, T. Bucko, and J. Hafner pp 5945–5947 DOI: 10.1021/jp072327t Supporting Info

Effects of the Exciting Wavelength and Viscosity on the Photobehavior of 9- and 9,10-Bromoanthracenes Gianna Favaro, Maria R. di Nunzio, Pier Luigi Gentili, Aldo Romani, and Ralph S. Becker pp 5948–5953 DOI: 10.1021/jp0714015

Cluster Phase Chemistry: Collisions of Vibrationally Excited Cationic Dicarboxylic Acid Clusters with Water Molecules Initiate Dissociation of Cluster Components Hugh I. Kim and J. L. Beauchamp pp 5954–5967 DOI: 10.1021/jp0706580

Photodissociation Pathways of 1,1-Dichloroacetone Maria J. Krisch, M. Justine Bell, Benjamin L. FitzPatrick, Laura R. McCunn, Kai-Chung Lau, Yi Liu, and Laurie J. Butler pp 5968–5980 DOI: 10.1021/jp068208f

Conformations of 2-Aminoindan in a Supersonic Jet: The Role of Intramolecular N−H···π Hydrogen Bonding Hiroshi Iga, Tasuku Isozaki, Tadashi Suzuki, and Teijiro Ichimura pp 5981–5987 DOI: 10.1021/jp072072j

Structural Effect on the Stability of (Pyridine)2Cu+ Complexes in the Gas Phase: Nature of the Bond between Copper(I) Ion and Neutral Molecules Soe Than, Hideaki Maeda, Maki Irie, Shuhei Itoh, Kiyoshi Kikukawa, and Masaaki Mishima pp 5988–5994 DOI: 10.1021/jp071664z Supporting Info

Infrared Photodissociation Spectroscopy of Al+(CH3OH)n (n = 1−4) Ari Furuya, Mamoru Tsuruta, Fuminori Misaizu, Koichi Ohno, Yoshiya Inokuchi, Ken Judai, and Nobuyuki Nishi,‡ pp 5995–6002 DOI: 10.1021/jp067622c Supporting Info

Vibronic Spectroscopy of Benzyl-Type Radicals: Observation of Mesityl Radical in the Gas Phase Gi Woo Lee and Sang Kuk Lee pp 6003–6007 DOI: 10.1021/jp066488t

Infrared Spectra and Theoretical Calculations of Lithium Hydride Clusters in Solid Hydrogen, Neon, and Argon Xuefeng Wang and Lester Andrews pp 6008–6019 DOI: 10.1021/jp071251y Supporting Info

Distributions of H-Bonding Aggregates in tert-Butyl Alcohol: The Pure Liquid and Its Alkane Mixtures Paola Sassi, Francesca Palombo, Rosario Sergio Cataliotti, Marco Paolantoni, and Assunta Morresi pp 6020–6027 DOI: 10.1021/jp071609q

Vibrational OH-Stretching Overtone Spectroscopy of Jet-Cooled Resorcinol and Hydroquinone Rotamers Kaori Hattori and Shun-ichi Ishiuchi, Masaaki Fujii, Daryl L. Howard and Henrik G. Kjaergaard pp 6028–6033 DOI: 10.1021/jp071677c Supporting Info

Photochemistry of a Chiral Salen Aluminum Complex in Nonconventional Solvents: Use of Imidazolium Ionic Liquids and Chiral Alcohols Séverine Marquis, Belén Ferrer, Mercedes Alvaro, and Hermenegildo Garcia pp 6034–6038 DOI: 10.1021/jp0721604

Raman Study of the Coordination Structure of a Rare Earth−Acetate Complex in Water Takahiro Takekiyo and Yukihiro Yoshimura pp 6039–6043 DOI: 10.1021/jp070521+

Assessment of Density Functional Theory Methods for the Computation of Heats of Formation and Ionization Potentials of Systems Containing Third Row Transition Metals Kevin E. Riley and Kenneth M. Merz, Jr. pp 6044–6053 DOI: 10.1021/jp0705931 Supporting Info

Global Analysis of Fluorometric Titration Curves in the Presence of Excited-State Association and Quenching Eugene Novikov and Noël Boens pp 6054–6061 DOI: 10.1021/jp070992w Supporting Info

Structural, Energetic, and Vibrational Properties of NOx Adsorption on Agn, n = 1−8 Henrik Grönbeck, Anders Hellman, and Andreas Gavrin pp 6062–6067 DOI: 10.1021/jp071117d

Enhancement of a Lewis Acid−Base Interaction via Solvation: Ammonia Molecules and the Benzene Radical Cation Chi-Tung Chiang, Marek Freindorf, Thomas Furlani, Robert L. DeLeon, John P. Richard, and James F. Garvey pp 6068–6076 DOI: 10.1021/jp071349c Supporting Info

An Ab Initio Intermolecular Potential Energy Surface for the F2 Dimer Mohammad H. Karimi-Jafari and Ali Maghari pp 6077–6083 DOI: 10.1021/jp071413q

Nuclear Magnetic Resonance and ab Initio Studies of Small Complexes Formed between Water and Pyridine Derivatives in Solid and Liquid Phases Shasad Sharif, Ilja G. Shenderovich, Leticia González, Gleb S. Denisov, David N. Silverman, and Hans-Heinrich Limbach pp 6084–6093 DOI: 10.1021/jp071725t Supporting Info

A Quantum Chemical Study of the Haptotropic Rearrangements of Cr(CO)3 on Naphthalene and Phenanthrene Systems Sombat Ketrat, Sonja Müller, and Michael Dolg pp 6094–6102 DOI: 10.1021/jp072652g Supporting Info

Accurate Equilibrium Structures Obtained from Gas-Phase Electron Diffraction Data: Sodium Chloride Philip D. McCaffrey, Richard J. Mawhorter, Andrew R. Turner, Paul T. Brain, and David W. H. Rankin pp 6103–6114 DOI: 10.1021/jp073328o Supporting Info

Issue 28

One and Two Hydrogen Molecules in the Large Cage of the Structure II Clathrate Hydrate: Quantum Translation−Rotation Dynamics Close to the Cage Wall Francesco Sebastianelli, Minzhong Xu, Dalal K. Kanan, and Zlatko Baić pp 6115–6121 DOI: 10.1021/jp073259d

Charge-Transfer-Induced Twisting of the Nitro Group Jahur A. Mondal, Moloy Sarkar, Anunay Samanta, Hirendra. N. Ghosh, and Dipak K. Palit pp 6122–6126 DOI: 10.1021/jp0737193

Interconvertible Side-On- and End-On-Bonded Oxo−Superoxo Titanium Ozonide Complexes Yu Gong, Mingfei Zhou, Shan Xi Tian, and Jinlong Yang pp 6127–6130 DOI: 10.1021/jp074097o Supporting Info

The Investigation of Water Diffusion into Teflon Copolymer Revealed by Fiber-optic Evanescent Wave Spectroscopy Yosef Raichlin, Sharon Marx, and Abraham Katzir pp 6131–6134 DOI: 10.1021/jp071377v

Investigation of the Influence of Solute−Solvent Interactions on the Vibrational Energy Relaxation Dynamics of Large Molecules in Liquids Anatolio Pigliucci, Guillaume Duvanel, Latévi Max Lawson Daku, and Eric Vauthey pp 6135–6145 DOI: 10.1021/jp069010y Supporting Info

Dynamics of Dilute Water in Carbon Tetrachloride Jennifer A. Goodnough, Lauren Goodrich, and Thomas C. Farrar pp 6146–6150 DOI: 10.1021/jp071866v

Femtosecond Time-Resolved Photophysics of 1,4,5,8-Naphthalene Diimides Palaniswamy Ganesan, Jacob Baggerman, Hong Zhang, Ernst J. R. Sudhölter, and Han Zuilhof pp 6151–6156 DOI: 10.1021/jp0719558 Supporting Info

Photophysical Properties and Energy Transfer Pathway of Er(III) Complexes with Pt−Porphyrin and Terpyridine Ligands Min-Kook Nah, Jae Buem Oh, Hwan Kyu Kim, Kyong-Hoon Choi, Yong-Rok Kim, and Jun-Gill Kang pp 6157–6164 DOI: 10.1021/jp0688512

High-Resolution Microwave Studies of Ring-Structured Complexes between Trifluoroacetic Acid and Water Bin Ouyang, Tony G. Starkey, and Brian J. Howard pp 6165–6175 DOI: 10.1021/jp071130y Supporting Info

The Nature of Ionic Liquids in the Gas Phase João P. Leal, José M. S. S. Esperança, Manuel E. Minas da Piedade, José N. Canongia Lopes, Luís P. N. Rebelo, and Kenneth R. Seddon pp 6176–6182 DOI: 10.1021/jp073006k Supporting Info

Interaction of Different Metal Ions with Carboxylic Acid Group: A Quantitative Study Tanushree Bala, B. L. V. Prasad, Murali Sastry, Mousumi Upadhyay Kahaly, and Umesh V. Waghmare pp 6183–6190 DOI: 10.1021/jp067906x Supporting Info

High-Resolution Infrared Spectrum of the ν1 Band of η5-C5H5NiNO Chandana Karunatilaka, Ranga Subramanian, Davian Pedroza, Deanne J. Idar, and Stephen G. Kukolich pp 6191–6196 DOI: 10.1021/jp072040w

Temperature-Dependent Kinetics Study of the Gas-Phase Reactions of OH with n- and i-Propyl Bromide Mikhail G. Bryukov, Rebecca G. Vidrine, and Barry Dellinger pp 6197–6203 DOI: 10.1021/jp072693c

Formation and Characterization of the Tetranuclear Scandium Nitride: Sc4N4 Yu Gong, YanYing Zhao, and Mingfei Zhou pp 6204–6207 DOI: 10.1021/jp070816n

Theoretical Survey of the Gas-Phase Reactions of Allylamine with Co+ Yan Ma, Wenyue Guo, Lianming Zhao, Songqing Hu, Jun Zhang, Qingtao Fu, and Xiangfeng Chen pp 6208–6216 DOI: 10.1021/jp0657383 Supporting Info

Imino Tautomers of Gas-Phase Guanine from Mid-Infrared Laser Spectroscopy Kai Seefeld, Robert Brause, Thomas Häber, and Karl Kleinermanns pp 6217–6221 DOI: 10.1021/jp0715169

Two-Photon Absorption Dependence on the Temperature for Azoaromatic Compounds: Effect of Molecular Conformation L. De Boni, E. Piovesan, L. Misoguti, S. C. Zílio, and C. R. Mendonca pp 6222–6224 DOI: 10.1021/jp0716684

Matrix-Isolation Infrared Spectroscopic and Theoretical Studies on Reactions of Laser-Ablated Germanium Atoms with Water Molecules Yun-Lei Teng, Ling Jiang, Song Han, and Qiang Xu pp 6225–6231 DOI: 10.1021/jp072138a

Theoretical Study of Cycloaddition Reactions of Heavy Carbenes with C60 Chao-Ying Lan and Ming-Der Su pp 6232–6240 DOI: 10.1021/jp072400f Supporting Info

Excited State Intramolecular Proton Transfer in Schiff Bases. Decay of the Locally Excited Enol State Observed by Femtosecond Resolved Fluorescence William Rodríguez-Córdoba, Jimena S. Zugazagoitia, Elisa Collado-Fregoso, and Jorge Peon pp 6241–6247 DOI: 10.1021/jp072415d

Spectroscopic Properties of MgH2, MgD2, and MgHD Calculated from a New ab Initio Potential Energy Surface Hui Li and Robert J. Le Roy pp 6248–6255 DOI: 10.1021/jp072510m Supporting Info

Dynamics of Intramolecular Hydrogen-Atom Migrations in 2-Hydroxy-3-nitropyridine Studied by Low-Temperature Matrix-Isolation Infrared Spectroscopy and Density Functional Theory Calculation Maki Nagaya and Munetaka Nakata pp 6256–6262 DOI: 10.1021/jp0726687

Interaction of NO2 with Hydrocarbon Soot: Focus on HONO Yield, Surface Modification, and Mechanism Daniel G. Aubin and Jonathan P. D. Abbatt pp 6263–6273 DOI: 10.1021/jp068884h

Interaction of Hydrogen Chloride with Ice Surfaces: The Effects of Grain Size, Surface Roughness, and Surface Disorder V. Faye McNeill, Franz M. Geiger, Thomas Loerting, Bernhardt L. Trout, Luisa T. Molina, and Mario J. Molina pp 6274–6284 DOI: 10.1021/jp068914g Supporting Info

Heterogeneous Reactions of Linoleic Acid and Linolenic Acid Particles with Ozone: Reaction Pathways and Changes in Particle Mass, Hygroscopicity, and Morphology Alex K. Y. Lee and Chak K. Chan pp 6285–6295 DOI: 10.1021/jp071812l Supporting Info

Reaction Paths of the Water-Assisted Solvolysis of N,N-Dimethylformamide Noriko Tsuchida, Harumi Satou, and Shinichi Yamabe pp 6296–6303 DOI: 10.1021/jp068051r Supporting Info

Theoretical Analysis of Intermolecular Covalent π−π Bonding and Magnetic Properties of Phenalenyl and spiro-Biphenalenyl Radical π-Dimers Jingsong Huang and Miklos Kertesz pp 6304–6315 DOI: 10.1021/jp072086p

Conformational Study of (8α,8‘β)-Bis(substituted phenyl)-lignano-9,9‘-lactones by Means of Combined Computational, Database Mining, NMR, and Chemometric Approaches Rudolf Kiralj, Márcia M. C. Ferreira, Paulo M. Donate, Rosangela da Silva, and Sergio Albuquerque pp 6316–6333 DOI: 10.1021/jp066746m Supporting Info

Cyanides and Isocyanides of First-Row Transition Metals: Molecular Structure, Bonding, and Isomerization Barriers Víctor M. Rayón, Pilar Redondo, Haydee Valdés, Carmen Barrientos, and Antonio Largo pp 6334–6344 DOI: 10.1021/jp072434n Supporting Info

Structure and Bonding in First-Row Transition Metal Dicarbide Cations MC2+ Víctor M. Rayón, Pilar Redondo, Carmen Barrientos, and Antonio Largo pp 6345–6353 DOI: 10.1021/jp0679055 Supporting Info

Ground- and Excited-State Proton Transfer and Rotamerism in 2-(2-Hydroxyphenyl)-5-phenyl-1,3,4-oxadiazole and Its O/“NH or S”-Substituted Derivatives Zhenna Yang, Shuangyang Yang, and Jingping Zhang pp 6354–6360 DOI: 10.1021/jp068589x Supporting Info

Thermochemical Properties, ΔfH°(298), S°(298), and Cp°(T), for n-Butyl and n-Pentyl Hydroperoxides and the Alkyl and Peroxy Radicals, Transition States, and Kinetics for Intramolecular Hydrogen Shift Reactions of the Peroxy Radicals Li Zhu, Joseph W. Bozzelli, and Lisa M. Kardos pp 6361–6377 DOI: 10.1021/jp070342s Supporting Info

Structures and Static Electric Properties of Novel Alkalide Anions F-Li+Li- and F-Li3+Li3- Bing-Qiang Wang, Zhi-Ru Li, Di Wu, and Fang-Fang Wang pp 6378–6382 DOI: 10.1021/jp071218b

A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH4(H2)6 Juraj Raab, Roland H. Lindh, Xuefeng Wang, Lester Andrews, and Laura Gagliardi pp 6383–6387 DOI: 10.1021/jp0713007 Supporting Info

Quantum-Chemical Study on the Effect of Lewis Acid Centers in a Poly(ethylene oxide)-Based Solid Electrolyte Andrzej Eilmes and Piotr Kubisiak pp 6388–6396 DOI: 10.1021/jp071652d Supporting Info

The Exceptional Hydrogen-Bond Properties of Neutral and Protonated Lobeline Abel Locati, Michel Berthelot, Michel Evain, Jacques Lebreton, Jean-Yves Le Questel, Monique Mathé-Allainmat, Aurélien Planchat, Eric Renault, and Jérôme Graton pp 6397–6405 DOI: 10.1021/jp071632b Supporting Info

Molecular Structure, Vinyl Rotation Barrier, and Vibrational Dynamics of 2,6-Dichlorostyrene. A Theoretical and Experimental Research Antonio A. Ceacero-Vega, Tomás Peña Ruiz, Manuel Fernández Gómez, José M. Granadino Roldán, Amparo Navarro, M. Paz Fernández-Liencres, and Upali A. Jayasooriya pp 6406–6419 DOI: 10.1021/jp071817i Supporting Info

Agostic Interaction in the Methylidene Metal Dihydride Complexes H2MCH2 (M = Y, Zr, Nb, Mo, Ru, Th, or U) Björn O. Roos, Roland Lindh, Han-Gook Cho, and Lester Andrews pp 6420–6424 DOI: 10.1021/jp071914b

Topological Properties of the Electrostatic Potential in Weak and Moderate N···H Hydrogen Bonds Ignasi Mata, Elies Molins, Ibon Alkorta, and Enrique Espinosa pp 6425–6433 DOI: 10.1021/jp071924c Supporting Info

Molecular Structure and Conformational Composition of 1,3-Dihydroxyacetone Studied by Combined Analysis of Gas-Phase Electron Diffraction Data, Rotational Constants, and Results of Theoretical Calculations. Ideal Gas Thermodynamic Properties of 1,3-Dihydroxyacetone Olga V. Dorofeeva, Natalja Vogt, Jürgen Vogt, Mikhail V. Popik, Anatolii N. Rykov, and Lev V. Vilkov pp 6434–6442 DOI: 10.1021/jp072122k Supporting Info

Can Changes in One-bond Spin−spin Coupling Constants in Acids Be Related to Gas-Phase Proton Affinities of Bases? Janet E. Del Bene and José Elguero pp 6443–6448 DOI: 10.1021/jp072145z

Structural Study of the Thermally Induced and Photoinduced Phase Transitions of the 1,3,5-Trithia-2,4,6-triazapentalenyl (TTTA) Radical Pane Naumov, Jonathan P. Hill, Kenji Sakurai, Masahiko Tanaka, and Katsuhiko Ariga pp 6449–6455 DOI: 10.1021/jp072807k Supporting Info

Uncatalyzed Transfer Hydrogenation of Quinones and Related Systems: A Theoretical Mechanistic Study Bun Chan and Leo Radom pp 6456–6467 DOI: 10.1021/jp072837n Supporting Info

Rational Design and First-Principles Studies toward the Remote Substituent Effects on a Novel Tetracyclic Proton Sponge Ajeet Singh and Bishwajit Ganguly pp 6468–6471 DOI: 10.1021/jp0732357 Supporting Info

Intramolecular Hydrogen Bond Energy in Polyhydroxy Systems: A Critical Comparison of Molecular Tailoring and Isodesmic Approaches Milind M. Deshmukh, Cherumuttathu H. Suresh, and Shridhar R. Gadre pp 6472–6480 DOI: 10.1021/jp071337r Supporting Info

Computational Study on the Mechanisms and Energetics of Trimethylindium Reactions with H2O and H2S P. Raghunath and M. C. Lin pp 6481–6488 DOI: 10.1021/jp0677142 Supporting Info

A Computational Investigation of the Geometrical Structure and Protodeboronation of Boroglycine, H2N−CH2−B(OH)2 Joseph D. Larkin, Krishna L. Bhat, George D. Markham, Bernard R. Brooks, Jack H. Lai, and Charles W. Bock pp 6489–6500 DOI: 10.1021/jp0700682 Supporting Info

Experimental (13C NMR) and Theoretical (ab Initio Molecular Orbital Calculations) Studies on the Prototropic Tautomerism of Benzotriazole and Some Derivatives Symmetrically Substituted on the Benzene Ring Jarosław Poznański, Andżelika Najda, Maria Bretner, and David Shugar pp 6501–6509 DOI: 10.1021/jp071611h Supporting Info

Thermochemical Properties of Polycyclic Aromatic Hydrocarbons (PAH) from G3MP2B3 Calculations Guillaume Blanquart and Heinz Pitsch pp 6510–6520 DOI: 10.1021/jp068579w Supporting Info

Properties of Aromaticity Indices Based on the One-Electron Density Matrix Jerzy Cioslowski, Eduard Matito, and Miquel Solà pp 6521–6525 DOI: 10.1021/jp0716132

SSOH and HSSO Radicals: An Experimental and Theoretical Study of [S2OH]0/+/- Species Giulia de Petris, Marzio Rosi, and Anna Troiani pp 6526–6533 DOI: 10.1021/jp072025r Supporting Info

A Theoretical Study of the Structure and Thermochemical Properties of Alkali Metal Fluoroplumbates MPbF3 A. I. Boltalin, Yu. M. Korenev, and V. A. Sipachev pp 6534–6538 DOI: 10.1021/jp072458u

Structure and Stability of Small Boron and Boron Oxide Clusters Michael L. Drummond, Vincent Meunier, and Bobby G. Sumpter pp 6539–6551 DOI: 10.1021/jp0726182 Supporting Info

Pairwise-Substitution Effects and Intramolecular Hydrogen Bonds in Nitrophenols and Methylnitrophenols. Thermochemical Measurements and ab Initio Calculations A. Heintz, S. Kapteina, and S. P. Verevkin pp 6552–6562 DOI: 10.1021/jp0730388 Supporting Info

π-Donor/Acceptor Effect on Lindqvist Type Polyoxomolibdates Because of Various Multiple-Bonded Nitrogenous Ligands Desmond Mac-Leod Carey, Alvaro Muñoz-Castro, Carlos J. Bustos, Juan M. Manríquez, and Ramiro Arratia-Pérez pp 6563–6567 DOI: 10.1021/jp0727594 Supporting Info

Issue 29

Biography of Ming-Chang Lin pp 6569–6571 DOI: 10.1021/jp079523k

Publications of M. C. Lin pp 6572–6585 DOI: 10.1021/jp079522s

Students, Postdoctoral Researchers and Collaborators of M. C. Lin p 6586 DOI: 10.1021/jp0795210

Density Functional Studies on the Thermal Aryl Migration in β-Dicarbonyl Ylides and Related Compounds Sing-Yi Gu and Ming-Der Su pp 6587–6591 DOI: 10.1021/jp066864+ Supporting Info

Kinetics of O2(a1Δg) and I(2P1/2) in the Photochemistry of N2O/I2 Mixtures Valeriy N. Azyazov, Md. Humayun Kabir, Ivan O. Antonov, and Michael C. Heaven pp 6592–6599 DOI: 10.1021/jp066531c

Calculational and Experimental Investigations of the Pressure Effects on Radical−Radical Cross Combination Reactions: C2H5 + C2H3 Askar Fahr, Joshua B. Halpern, and Dwight C. Tardy pp 6600–6609 DOI: 10.1021/jp067357v Supporting Info

Classical Trajectory Study of the Reaction between H and HCO Jürgen Troe and Vladimir Ushakov pp 6610–6614 DOI: 10.1021/jp0674017

Theoretical Study on the Identity Ion Pair SN2 Reactions of LiX with CH3SX (X = Cl, Br, and I): Structure, Mechanism, and Potential Energy Surface Yi Ren, Jing-Gang Gai, Yan Xiong, Kuo-Hsing Lee, and San-Yan Chu pp 6615–6621 DOI: 10.1021/jp067495k

Kinetics and Rate Constants of the Reaction CH2OH + O2 → CH2O + HO2 in the Temperature Range of 236−600 K Alexander Schocker, Masanori Uetake, Nozomu Kanno, Mitsuo Koshi, and Kenichi Tonokura pp 6622–6627 DOI: 10.1021/jp0682513 Supporting Info

Quantum Chemical and Statistical Rate Investigation of the CF2(a3B1) + NO(X2Π) Reaction: A Fast Chemical Quenching Process Thanh Lam Nguyen, Shaun A. Carl, Minh Tho Nguyen, and Jozef Peeters pp 6628–6636 DOI: 10.1021/jp068284i Supporting Info

State-Resolved Dynamics of the CN(B2Σ+) and CH(A2Δ) Excited Products Resulting from the VUV Photodissociation of CH3CN Chris R. Howle, Alan N. Arrowsmith, Viktor Chikan, and Stephen R. Leone pp 6637–6648 DOI: 10.1021/jp068544w

Comparison of Geometric, Electronic, and Vibrational Properties for Isomers of Small Fullerenes C20−C36 Edyta Małolepsza and Henryk A. Witek, Stephan Irle pp 6649–6657 DOI: 10.1021/jp068529r Supporting Info

Quasiclassical Trajectory Study of the CH3+ + HD → CH2D+ + H2 Reaction Kurt M. Christoffel, Zhong Jin, Bastiaan J. Braams, and Joel M. Bowman pp 6658–6664 DOI: 10.1021/jp068722l

The Mechanisms of the Reactions of W and W+ with COx (x = 1, 2): A Computational Study Djamaladdin G. Musaev, Stephan Irle, and M. C. Lin pp 6665–6673 DOI: 10.1021/jp0687293 Supporting Info

Photodissociation Dynamics of the Chromophores of the Amino Acid Tyrosine: p-Methylphenol, p-Ethylphenol, and p-(2-Aminoethyl)phenol Chien-Ming Tseng, Yuan T. Lee, Chi-Kung Ni, and Jia-Lin Chang pp 6674–6678 DOI: 10.1021/jp068968q

H Atom Yields from the Reactions of CN Radicals with C2H2, C2H4, C3H6, trans-2-C4H8, and iso-C4H8 Kelly L. Gannon, David R. Glowacki, Mark A. Blitz, Kevin J. Hughes, Michael J. Pilling, and Paul W. Seakins pp 6679–6692 DOI: 10.1021/jp0689520 Supporting Info

Experimental and Theoretical Studies of Rate Coefficients for the Reaction O(3P) + C2H5OH at High Temperatures Chih-Wei Wu, Yuan-Pern Lee, Shucheng Xu, M. C. Lin pp 6693–6703 DOI: 10.1021/jp068977z

The Reaction of Tricarbon with Acetylene: An Ab Initio/RRKM Study of the Potential Energy Surface and Product Branching Ratios Alexander M. Mebel, Gap-Sue Kim, Vadim V. Kislov, and Ralf I. Kaiser pp 6704–6712 DOI: 10.1021/jp0690300

Oxygen Discharge and Post-Discharge Kinetics Experiments and Modeling for the Electric Oxygen−Iodine Laser System A. D. Palla, J. W. Zimmerman, B. S. Woodard, D. L. Carroll, J. T. Verdeyen, T. C. Lim, and W. C. Solomon pp 6713–6721 DOI: 10.1021/jp069003+

Anharmonic Effect on Unimolecular Reactions with Application to the Photodissociation of Ethylene L. Yao, A. M. Mebel, H. F. Lu, H. J. Neusser, S. H. Lin pp 6722–6729 DOI: 10.1021/jp069012i

Ab Initio Chemical Kinetics for the OH + HNCN Reaction Shucheng Xu and M. C. Lin pp 6730–6740 DOI: 10.1021/jp069038+ Supporting Info

Photodissociation of Spatially Aligned Acetaldehyde Cations Suk Kyoung Lee, Ruchira Silva, Myung Hwa Kim, Lei Shen, and Arthur G. Suits pp 6741–6745 DOI: 10.1021/jp067706l

Adsorption Configurations and Energetics of BClx (x = 0−3) on TiO2 Anatase (101) and Rutile (110) Surfaces Jee-Gong Chang, Jenghan Wang, and M. C. Lin pp 6746–6754 DOI: 10.1021/jp0689363

Epitaxial Growth of InN Films by Molecular-Beam Epitaxy Using Hydrazoic Acid (HN3) as an Efficient Nitrogen Source J. T. Chen, C. L. Hsiao, H. C. Hsu, C. T. Wu, C. L. Yeh, P. C. Wei, L. C. Chen, and K. H. Chen pp 6755–6759 DOI: 10.1021/jp068949g

A Remeasurement of the Products for Electron Recombination of N2H+ Using a New Technique: No Significant NH + N Production C. D. Molek, J. L. McLain, V. Poterya, and N. G. Adams pp 6760–6765 DOI: 10.1021/jp068965d

Ab Initio Study on the Oxidation of NCN by O (3P): Prediction of the Total Rate Constant and Product Branching Ratios R. S. Zhu and M. C. Lin pp 6766–6771 DOI: 10.1021/jp068991b

The Reaction Cl + NO2 → ClONO and ClNO2 David M. Golden pp 6772–6780 DOI: 10.1021/jp069000x

Computational Study of Reaction Pathways for the Formation of Indium Nitride from Trimethylindium with HN3: Comparison of the Reaction with NH3 and That on TiO2 Rutile (110) Surface Yi-Ren Tzeng, P. Raghunath, Szu-Chen Chen, and M. C. Lin pp 6781–6788 DOI: 10.1021/jp0690345

Computational Study on the Kinetics and Mechanisms for the Unimolecular Decomposition of Formic and Oxalic Acids Jee-Gong Chang, Hsin-Tsung Chen, Shucheng Xu, and M. C. Lin pp 6789–6797 DOI: 10.1021/jp069036p Supporting Info

Determination of OH Number Densities Outside of a Platinum Catalyst Using Cavity Ringdown Spectroscopy Åsa Johansson, Stina Hemdal, Mats Andersson, and Arne Rosén pp 6798–6805 DOI: 10.1021/jp069061v

Hydrogen-Atom Abstraction from the Adenine−Uracil Base Pair† Sunghwan Kim, Tyler Meehan, and Henry F. Schaefer, III pp 6806–6812 DOI: 10.1021/jp070225x Supporting Info

Photoelectron Imaging of Atomic Iodine Following A-Band Photolysis of CH3I Changjin Hu, Shixin Pei, Yi-Li Chen, and Kopin Liu pp 6813–6821 DOI: 10.1021/jp070298g

Reflected Shock Tube and Theoretical Studies of High-Temperature Rate Constants for OH + CF3H CF3 + H2O and CF3 + OH → Products N. K. Srinivasan, M.-C. Su, J. V. Michael, S. J. Klippenstein, and L. B. Harding pp 6822–6831 DOI: 10.1021/jp0706228 Supporting Info

Comparison of Interfacial Electron Transfer through Carboxylate and Phosphonate Anchoring Groups† Chunxing She, Jianchang Guo, Stephan Irle, Keiji Morokuma, Debra L. Mohler, Herve Zabri, Fabrice Odobel, Kyoung-Tae Youm, Fang Liu, Joseph T. Hupp, and Tianquan Lian pp 6832–6842 DOI: 10.1021/jp0709003 Supporting Info

Pressure and Temperature Dependence of the Reaction of Vinyl Radical with Ethylene Huzeifa Ismail, C. Franklin Goldsmith, Paul R. Abel, Pui-Teng Howe, Askar Fahr, Joshua B. Halpern, Leonard E. Jusinski, Yuri Georgievskii, Craig A. Taatjes, and William H. Green pp 6843–6851 DOI: 10.1021/jp071041l Supporting Info

Competition between Hydrogen Abstraction and Halogen Displacement in the Reaction of Br with CH3I, CH3Br, and CH3Cl Karl K. Irikura, Joseph S. Francisco pp 6852–6859 DOI: 10.1021/jp071314c

Hyperspectral Infrared Imaging of HF(v, J) Chemiluminescence and Gain in Chemically Reacting Flowfields W. T. Rawlins, D. B. Oakes, and S. J. Davis pp 6860–6869 DOI: 10.1021/jp071786r

Optical Spectra of Cu, Ag, and Au Monomers and Dimers at Regular Sites and Oxygen Vacancies of the MgO(001) Surface. A Systematic Time-Dependent Density Functional Study Using Embedded Cluster Models Sergey I. Bosko, Lyudmila V. Moskaleva, Alexei V. Matveev, and Notker Rösch pp 6870–6880 DOI: 10.1021/jp070303g

Experimental and Computational Studies of the Phenyl Radical Reaction with Allene J. Park, I. V. Tokmakov, and M. C. Lin pp 6881–6889 DOI: 10.1021/jp0708502 Supporting Info

Distinct π-Bonding Capability between Phosphinidene and Phosphonium Ion: A Computational Study Hisn-Mei Cheng, Chun-Fu Lin, and San-Yan Chu pp 6890–6893 DOI: 10.1021/jp070812i

HNNC Radical and Its Role in the CH + N2 Reaction Michael R. Berman, Takashi Tsuchiya, Adriana Gregušová, S. Ajith Perera, and Rodney J. Bartlett pp 6894–6899 DOI: 10.1021/jp0723618

Issue 30

Time-Dependent Density Functional Theoretical Study of the Absorption Properties of BN-Substituted C60 Fullerenes C. N. Ramachandran and N. Sathyamurthy pp 6901–6903 DOI: 10.1021/jp073348q Supporting Info

Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method Dmitri G. Fedorov and Kazuo Kitaura pp 6904–6914 DOI: 10.1021/jp0716740

Effect of Molecular Rotation on the Atomic Alignment Dependence in the Oriented Ar (3P2) + CF3H Reaction D. Watanabe, H. Ohoyama, T. Matsumura, and T. Kasai pp 6915–6919 DOI: 10.1021/jp073353u

Numerical Simulation of Nonadiabatic Electron Excitation in the Strong-Field Regime. 3. Polyacene Neutrals and Cations Stanley M. Smith, Xiaosong Li, Alexei Markevitch, Dmitri Romanov, Robert J. Levis, and H. Bernhard Schlegel pp 6920–6932 DOI: 10.1021/jp070380b

Solvent and Structural Effects on Ultrafast Chelation Dynamics of Arene Chromium Tricarbonyl Sulfide Derivatives Tung T. To and Edwin J. Heilweil, Charles B. Duke III and Theodore J. Burkey pp 6933–6937 DOI: 10.1021/jp071172m

Prolonged Charge-Separated States of Starburst Tetra(diphenylaminofluoreno)[60]fullerene Adducts upon Photoexcitation Mohamed E. El-Khouly, Robinson Anandakathir, Osamu Ito, and Long Y. Chiang pp 6938–6944 DOI: 10.1021/jp072193j Supporting Info

Deuterium Isotope Effect on the Atomic Alignment Dependence in the Reaction of Oriented Ar (3P2) with (CH3CN)2 and (CD3CN)2 Dimers T. Matsumura, H. Ohoyama, D. Watanabe, K. Yasuda, and T. Kasai pp 6945–6951 DOI: 10.1021/jp0727446

Density Functional Theory Study of Triphenyl Phosphite: Molecular Flexibility and Weak Intermolecular Hydrogen Bonding Olivier J. Hernandez and Abdou Boucekkine, Alain Hédoux pp 6952–6958 DOI: 10.1021/jp071934d

Measurements of Line Strengths in the 2ν1 Band of the HO2 Radical Using Laser Photolysis/Continuous Wave Cavity Ring-Down Spectroscopy (cw-CRDS) Jérôme Thiebaud, Sabine Crunaire, and Christa Fittschen pp 6959–6966 DOI: 10.1021/jp0703307 Supporting Info

Front Propagation in Patterned Precipitation. 3. Composition Variations in Two-Precipitate Stratum Dynamics Maysam Msharrafieh, Mazen Al-Ghoul, Hazar Batlouni, and Rabih Sultan pp 6967–6976 DOI: 10.1021/jp070423o

Energy and Electron Transfer in Enhanced Two-Photon-Absorbing Systems with Triplet Cores Olga S. Finikova, Thomas Troxler, Alessandro Senes, William F. DeGrado, Robin M. Hochstrasser, and Sergei A. Vinogradov pp 6977–6990 DOI: 10.1021/jp071586f Supporting Info

Aminoalkyl Radicals: Direct Observation and Reactivity toward Oxygen, 2,2,6,6-Tetramethylpiperidine-N-oxyl, and Methyl Acrylate J. Lalevée, B. Graff, X. Allonas, and J. P. Fouassier pp 6991–6998 DOI: 10.1021/jp071720w

Spectral Quantum Beating in Mixed Frequency/Time-Domain Coherent Multidimensional Spectroscopy Andrei V. Pakoulev, Mark A. Rickard, Nathan A. Mathew, Kathryn M. Kornau, and John C. Wright pp 6999–7005 DOI: 10.1021/jp071929+

Simple Fitting of Energy-Resolved Reactive Cross Sections in Threshold Collision-Induced Dissociation (T-CID) Experiments Sanja Narancic, Andreas Bach, and Peter Chen pp 7006–7013 DOI: 10.1021/jp072092l Supporting Info

Vibrational Absorption and Circular Dichroism Studies of trans-(3S,4S)-d6-Cyclopentene in the Gas Phase Dominique Cavagnat, Laure Lespade, and Thierry Buffeteau pp 7014–7021 DOI: 10.1021/jp0722556 Supporting Info

Vibrational Relaxation of Methane by Oxygen Collisions: Measurements of the Near-Resonant Energy Transfer between CH4 and O2 at Low Temperature Corinne Boursier, Joseph Ménard, and Françoise Ménard-Bourcin pp 7022–7030 DOI: 10.1021/jp072377y

Harmonic and Anharmonic Features of IR and NIR Absorption and VCD Spectra of Chiral 4-X-[2.2]Paracyclophanes Sergio Abbate, Ettore Castiglioni, Fabrizio Gangemi, Roberto Gangemi, Giovanna Longhi, Renzo Ruzziconi, and Sara Spizzichino pp 7031–7040 DOI: 10.1021/jp072115w Supporting Info

Intramolecular Hydrogen Atom Tunneling in 2-Chlorobenzoic Acid Studied by Low-Temperature Matrix-Isolation Infrared Spectroscopy Satoshi Nishino and Munetaka Nakata pp 7041–7047 DOI: 10.1021/jp0717600

Matrix-Isolation Infrared Spectroscopy of the Rotational Isomers of 1,2-, 1,3-, and 1,4-Benzenedicarboxaldehyde Keiichi Ohno and Takao Itoh pp 7048–7056 DOI: 10.1021/jp071330+ Supporting Info

Vibrational Energy Exchanges in Nitrogen: Application of New Rate Constants for Kinetic Modeling A. Kurnosov, A. Napartovich, S. Shnyrev, and M. Cacciatore pp 7057–7065 DOI: 10.1021/jp071657a

Ground and Excited State Complexation of Ketocyanine Dyes with Alkaline Earth Metal Ions Jayanta Kumar Basu, Mrinmoy Shannigrahi, and Sanjib Bagchi pp 7066–7072 DOI: 10.1021/jp071375a

A Microwave and Quantum Chemical Study of the Conformational Properties of Etheneselenocyanate (H2C=CHSeCN) Harald Møllendal and Jean-Claude Guillemin pp 7073–7080 DOI: 10.1021/jp071768+ Supporting Info

Raman Spectroscopic Study on the Solvation of N,N-Dimethyl-p-nitroaniline in Room-Temperature Ionic Liquids Yoshifumi Kimura, Takuya Hamamoto, and Masahide Terazima pp 7081–7089 DOI: 10.1021/jp072020u Supporting Info

High-Resolution FTIR, Microwave, and Ab Initio Investigations of CH279BrF: Ground, v5 = 1, and v6 = 1, 2 State Constants Agostino Baldacci, Paolo Stoppa, Andrea Pietropolli Charmet, and Santi Giorgianni, Gabriele Cazzoli and Cristina Puzzarini, René Wugt Larsen pp 7090–7097 DOI: 10.1021/jp0722051

Sodium Hydride Clusters in Solid Hydrogen and Neon: Infrared Spectra and Theoretical Calculations Xuefeng Wang and Lester Andrews pp 7098–7104 DOI: 10.1021/jp0727852

Reactions of Late Lanthanide Metal Atoms with Water Molecules: A Matrix Isolation Infrared Spectroscopic and Theoretical Study Jia Xu, Xi Jin, and Mingfei Zhou pp 7105–7111 DOI: 10.1021/jp073047g Supporting Info

Intramolecular Hydrogen-Bonding Interactions in 2-Nitrosophenol and Nitrosonaphthols: Ab Initio, Density Functional, and Nuclear Magnetic Resonance Theoretical Study Andrew E. Shchavlev, Alexei N. Pankratov, Venelin Enchev pp 7112–7123 DOI: 10.1021/jp068540r Supporting Info

Binding Energy of Transition-Metal Complexes with Large π-Conjugate Systems. Density Functional Theory vs Post-Hartree−Fock Methods Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki pp 7124–7132 DOI: 10.1021/jp0708648 Supporting Info

Theoretical Study of Reaction Pathways of Dibenzofuran and Dibenzo-p-Dioxin under Reducing Conditions Mohammednoor Altarawneh, Bogdan Z. Dlugogorski, Eric M. Kennedy, and John C. Mackie pp 7133–7140 DOI: 10.1021/jp071166q Supporting Info

Bader's Electron Density Analysis of Hydrogen Bonding in Secondary Structural Elements of Protein R. Parthasarathi, S. Sundar Raman, V. Subramanian, and T. Ramasami pp 7141–7148 DOI: 10.1021/jp071513w

Selective Stabilization of Transition State Structures for Cope Rearrangements of Semibullvalene and Barbaralane through Interactions with Halogens Selina C. Wang and Dean J. Tantillo pp 7149–7153 DOI: 10.1021/jp0724525 Supporting Info

Theoretical Study of Complexes and Fluoride Cation Transfer between N2F+ and Electron Donors Ibon Alkorta, Mohammad Solimannejad, Patricio Provasi, and Jose Elguero pp 7154–7161 DOI: 10.1021/jp073112m

Mechanism of Abstraction Reactions of Heavy Cyclopropenes with Carbon Tetrachloride Chi-Hui Chen and Ming-Der Su pp 7162–7170 DOI: 10.1021/jp0737698 Supporting Info

A Spectroscopic and Computational Study of the Neutral and Radical Cation Species of Conjugated Aryl-Substituted 2,5-Bis(2-thien-2-ylethenyl)thiophene-Based Oligomers John C. Earles, Keith C. Gordon, David L. Officer, and Pawel Wagner pp 7171–7180 DOI: 10.1021/jp071596g

The Experimental and Calculational Thermochemistry of 1,2,4,5-Benzenetetracarboxylic Dianhydride: Is This 10 π Multiring Species Aromatic? M. Agostinha R. Matos, Margarida S. Miranda, Susana M. M. Pereira, Victor M. F. Morais, and Joel F. Liebman pp 7181–7188 DOI: 10.1021/jp071625n

Structures and Properties of Stable Al4, Al4+, and Al4- Comparatively Studied by ab Initio Theories Y. L. Zhao, R. J. Zhang pp 7189–7193 DOI: 10.1021/jp0715373

Saturation of the Electron-Withdrawing Capability of the NO2 Group in Nitroaromatic Anions: Spectroscopic and Quantum-Chemical Evidence Rômulo A. Ando, Antônio C. Borin, and Paulo S. Santos pp 7194–7199 DOI: 10.1021/jp072097i

Molecular Structure and Vibrational Spectra of Iodotrimethylgermane (GeIMe3) by Theory and Experiment María L. Roldán, Silvia A. Brandán, Sarah L. Masters, Derek A. Wann, Heather E. Robertson, David W. H. Rankin, and Aída Ben Altabef pp 7200–7210 DOI: 10.1021/jp072111r Supporting Info

Theoretical Study on the Mechanism of the NCO + HCNO Reaction Bu-Tong Li, Jian Zhang, Hai-Shun Wu, and Guang-Dong Sun pp 7211–7217 DOI: 10.1021/jp072637b

DFT Calculations of EPR Parameters in an Ionic Lattice of [M(CN)4]3- (M = Ni, Pd, Fe, Ru, Os) Complexes Marcos C. Esteves, Ney V. Vugman, Alexandre A. Leitão, and Carlos E. Bielschowsky pp 7218–7222 DOI: 10.1021/jp0701845

Assessing the Efficacy of Nonsteroidal Anti-Inflammatory Drugs Through the Quantum Computation of Molecular Ionization Energies Katherine B. Shakman and David A. Mazziotti pp 7223–7226 DOI: 10.1021/jp0725331

Accurate Calculation of Absolute One-Electron Redox Potentials of Some para-Quinone Derivatives in Acetonitrile Mansoor Namazian and Michelle L. Coote pp 7227–7232 DOI: 10.1021/jp0725883 Supporting Info

Is There a General Rule for the Gauche Effect in the Conformational Isomerism of 1,2-Disubstituted Ethanes? Matheus P. Freitas and Roberto Rittner pp 7233–7236 DOI: 10.1021/jp0728196

Molecular Energetics of Cytosine Revisited: A Joint Computational and Experimental Study José R. B. Gomes, Maria D. M. C. Ribeiro da Silva, Vera L. S. Freitas, and Manuel A. V. Ribeiro da Silva pp 7237–7242 DOI: 10.1021/jp0729009

Gas-Phase Molecular Halogen Formation from NaCl and NaBr Aerosols: When Are Interface Reactions Important? Jennie L. Thomas, Angel Jimenez-Aranda, Barbara J. Finlayson-Pitts, and Donald Dabdub pp 7243–7244 DOI: 10.1021/jp073927v

Reactions of 2,2‘-Azinobis-(3-ethylbenzthiazoline-6-sulfonate) dianion, ABTS2-, with •OH, (SCN)2•-, and Glycine or Valine Peroxyl Radicals Jerzy L. Gbicki and Magdalena Maciejewska p 7244 DOI: 10.1021/jp074637h

Issue 31

Biography in Honor of Roger E. Miller (1952−2005) pp 7245–7247 DOI: 10.1021/jp079529+

List of Publications of Roger E. Miller pp 7248–7254 DOI: 10.1021/jp079526x

Students and Postdoctoral Associates of Roger E. Miller p 7255 DOI: 10.1021/jp079527p

Collaborators of Roger E. Miller p 7256 DOI: 10.1021/jp079528h

Quantum Chemical Study of the Mechanism of Action of Vitamin K Carboxylase (VKC). IV. Intermediates and Transition States Charles H. Davis, David Deerfield II, Darrel W. Stafford, and Lee G. Pedersen pp 7257–7261 DOI: 10.1021/jp068564y Supporting Info

Ab Initio Treatment of the Chemical Reaction Precursor Complex Br(2P)−HCN. 1. Adiabatic and Diabatic Potential Surfaces Anna V. Fishchuk, Jeremy M. Merritt, and Ad van der Avoird pp 7262–7269 DOI: 10.1021/jp068495n

Ab Initio Treatment of the Chemical Reaction Precursor Complex Br(2P)−HCN. 2. Bound-State Calculations and Infrared Spectra Anna V. Fishchuk, Jeremy M. Merritt, Gerrit C. Groenenboom, and Ad van der Avoird pp 7270–7281 DOI: 10.1021/jp0684978

Infrared−Infrared Double Resonance Spectroscopy of the Isomers of Acetylene−HCN and Cyanoacetylene−HCN in Helium Nanodroplets Gary E. Douberly, Jeremy M. Merritt, and Roger E. Miller pp 7282–7291 DOI: 10.1021/jp070015k

Rotational Dynamics of HCN−M (M = Na, K, Rb, Cs) van der Waals Complexes Formed on the Surface of Helium Nanodroplets Gary E. Douberly and Roger E. Miller pp 7292–7302 DOI: 10.1021/jp070042a Supporting Info

The Structure and Energetics of 3He and 4He Nanodroplets Doped with Alkaline Earth Atoms Alberto Hernando, Ricardo Mayol, Martí Pi, Manuel Barranco, Francesco Ancilotto, Oliver Bünermann, and Frank Stienkemeier pp 7303–7308 DOI: 10.1021/jp0701385

Stepwise Solvation of an Amino Acid: The Appearance of Zwitterionic Structures Martine N. Blom, Isabelle Compagnon, Nick C. Polfer, Gert von Helden, Gerard Meijer, Sándor Suhai, Béla Paizs, and Jos Oomens pp 7309–7316 DOI: 10.1021/jp070211r Supporting Info

Vibrational Levels of Methanol Calculated by the Reaction Path Version of MULTIMODE, Using an ab initio, Full-Dimensional Potential Joel M. Bowman and Xinchuan Huang, Nicholas C. Handy, Stuart Carter pp 7317–7321 DOI: 10.1021/jp070398m

Interactions between the Chloride Anion and Aromatic Molecules: Infrared Spectra of the Cl-−C6H5CH3, Cl-−C6H5NH2 and Cl-−C6H5OH Complexes Corinna Emmeluth, Berwyck L. J. Poad, Christopher D. Thompson, and Evan J. Bieske pp 7322–7328 DOI: 10.1021/jp070453r

Spectroscopic Studies of OCS-Doped 4He Clusters with 9−72 Helium Atoms: Observation of Broad Oscillations in the Rotational Moment of Inertia A. R. W. McKellar, Yunjie Xu, and Wolfgang Jäger pp 7329–7337 DOI: 10.1021/jp070618w Supporting Info

Structure of Butanol and Hexanol at Aqueous, Ammonium Bisulfate, and Sulfuric Acid Solution Surfaces Investigated by Vibrational Sum Frequency Generation Spectroscopy Lisa L. Van Loon, Rena N. Minor, and Heather C. Allen pp 7338–7346 DOI: 10.1021/jp070625k Supporting Info

Spectroscopic Evidence for the Formation of Helical Structures in Gas-Phase Short Peptide Chains Valérie Brenner, François Piuzzi, Iliana Dimicoli, Benjamin Tardivel, and Michel Mons pp 7347–7354 DOI: 10.1021/jp070681l

Proton Transfer in (HCOOH)2: An IR High-Resolution Spectroscopic Study of the Antisymmetric C−O Stretch Markus Ortlieb and Martina Havenith pp 7355–7363 DOI: 10.1021/jp070763+

Hydration Process of Na2- in Small Water Clusters: Photoelectron Spectroscopy and Theoretical Study of Na2-(H2O)n Akimasa Fujihara, Chiyoko Miyata, Ayako Maekawa, and Kiyokazu Fuke, Kota Daigoku, Naomi Murata, and Kenro Hashimoto pp 7364–7373 DOI: 10.1021/jp070756l

Vibrational Spectroscopy of Protonated Imidazole and its Complexes with Water Molecules: Ab Initio Anharmonic Calculations and Experiments Adeyemi A. Adesokan, Galina M. Chaban, Otto Dopfer, and R. Benny Gerber pp 7374–7381 DOI: 10.1021/jp070785w Supporting Info

High-Resolution Infrared Spectroscopy of HCN−Agn (n = 1−4) Complexes Solvated in Superfluid Helium Droplets Paul L. Stiles and Roger E. Miller pp 7382–7390 DOI: 10.1021/jp0707945

Probing the Electronic Structure of Peptide Bonds Using Methyl Groups David F. Plusquellic, David W. Pratt pp 7391–7397 DOI: 10.1021/jp070846q Supporting Info

Beam Action Spectroscopy via Inelastic Scattering Bobby H. Layne and Liam M. Duffy, Hans A. Bechtel, Adam H. Steeves, and Robert W. Field pp 7398–7403 DOI: 10.1021/jp0708650

Triplet State Excitation of Alkali Molecules on Helium Droplets: Experiments and Theory Gerald Auböck, Johann Nagl, Carlo Callegari, and Wolfgang E. Ernst pp 7404–7410 DOI: 10.1021/jp070891y

A Linear AC Trap for Polar Molecules in Their Ground State Melanie Schnell, Peter Lützow, Jacqueline van Veldhoven, Hendrick L. Bethlem, Jochen Küpper, Bretislav Friedrich, Monika Schleier-Smith, Henrik Haak, and Gerard Meijer pp 7411–7419 DOI: 10.1021/jp070902n

Quantum-State-Resolved CO2 Scattering Dynamics at the Gas−Liquid Interface: Dependence on Incident Angle Bradford G. Perkins, Jr. and David J. Nesbitt pp 7420–7430 DOI: 10.1021/jp0709048

Coupled Cluster Study of the Linear Carbon Chains C2n+1 (n = 5−9) Peter Botschwina pp 7431–7436 DOI: 10.1021/jp070922p Supporting Info

Structural Preferences, Argon Nanocoating, and Dimerization of n-Alkanols As Revealed by OH Stretching Spectroscopy in Supersonic Jets Tobias N. Wassermann, Philipp Zielke, Juhyon J. Lee, Christine Cézard, and Martin A. Suhm pp 7437–7448 DOI: 10.1021/jp071008z

Photoionization Dynamics in Pure Helium Droplets Darcy S. Peterka, Jeong Hyun Kim, Chia C. Wang, Lionel Poisson, and Daniel M. Neumark pp 7449–7459 DOI: 10.1021/jp0710032

Study of NH Stretching Vibrations in Small Ammonia Clusters by Infrared Spectroscopy in He Droplets and ab Initio Calculations Mikhail N. Slipchenko, Boris G. Sartakov, and Andrey F. Vilesov, Sotiris S. Xantheas pp 7460–7471 DOI: 10.1021/jp071279+

Vibrationally Mediated Photodissociation of C2H4+ Myung Hwa Kim, Brian D. Leskiw, Lei Shen, and Arthur G. Suits pp 7472–7480 DOI: 10.1021/jp071348k

Ion−Molecule Reactions and Fragmentation Patterns in Helium Nanodroplets Adrian Boatwright, Jay Jeffs, and Anthony J. Stace pp 7481–7488 DOI: 10.1021/jp0713965

Solvation Structure and Rotational Dynamics of LiH in 4He Clusters Robert E. Zillich and K. Birgitta Whaley pp 7489–7498 DOI: 10.1021/jp0714419

Theoretical Studies of Group 1 Metal Complexes with Hydrogen Fluoride, M(HF)n, M = Li, Na, and K: A New Type of Electrides Suehiro Iwata pp 7499–7503 DOI: 10.1021/jp071422z

Excited State Dynamics of Ag Atoms in Helium Nanodroplets Evgeniy Loginov and Marcel Drabbels pp 7504–7515 DOI: 10.1021/jp0716278

Rovibrational Spectra for the HCCCN·HCN and HCN·HCCCN Binary Complexes in 4He Droplets Francesco Paesani and K. Birgitta Whaley, Gary E. Douberly and Roger E. Miller pp 7516–7528 DOI: 10.1021/jp072100y

The Mid-IR Spectra of 9-Ethyl Guanine, Guanosine, and 2-Deoxyguanosine Ali Abo-riziq, Bridgit O. Crews, Isabelle Compagnon, Jos Oomens, Gerard Meijer, Gert Von Helden, Martin Kabelá, Pavel Hobza, and Mattanjah S. de Vries pp 7529–7536 DOI: 10.1021/jp072183i

Wave Packet Dynamics in Triplet States of Na2 Attached to Helium Nanodroplets Patrick Claas, Georg Droppelmann, Claus Peter Schulz, Marcel Mudrich, and Frank Stienkemeier pp 7537–7541 DOI: 10.1021/jp070893i

Photoelectron Spectroscopy and Thermochemistry of tert-Butylisocyanide-Substituted Cobalt Tricarbonyl Nitrosyl Zsolt Gengeliczki, László Szepes, Bálint Sztáray, and Tomas Baer pp 7542–7550 DOI: 10.1021/jp070835x Supporting Info

Electronic Transitions of CsC2, CsC2-, and CsC4 in Neon Matrixes Jan Fulara, Patrick Freivogel, and John P. Maier pp 7551–7554 DOI: 10.1021/jp070356y

A Photoelectron Spectroscopic and Computational Study of Sodium Auride Clusters, NanAun- (n = 1−3) Li-Feng Cui, Ying-Chan Lin, Dage Sundholm, and Lai-Sheng Wang pp 7555–7561 DOI: 10.1021/jp0703511 Supporting Info

Vacuum-Ultraviolet Photoionization Studies of the Microhydration of DNA Bases (Guanine, Cytosine, Adenine, and Thymine) Leonid Belau, Kevin R. Wilson, Stephen R. Leone, and Musahid Ahmed pp 7562–7568 DOI: 10.1021/jp0705929

Hole-Burning Spectra of Phenol−Arn (n = 1, 2) Clusters: Resolution of the Isomer Issue Shun-ichi Ishiuchi, Yuji Tsuchida, Otto Dopfer, Klaus Müller-Dethlefs, and Masaaki Fujii pp 7569–7575 DOI: 10.1021/jp070787g

Structure and Dynamics of Phthalocyanine−Argonn (n = 1−4) Complexes Studied in Helium Nanodroplets Rudolf Lehnig, Joshua A. Sebree, and Alkwin Slenczka pp 7576–7584 DOI: 10.1021/jp0708493

Cyclohexane as a Li+ Selective Ionophore G. Naresh Patwari and James M. Lisy pp 7585–7588 DOI: 10.1021/jp070803+

Imaging the State-Specific Vibrational Predissociation of the C2H2−NH3 Hydrogen-Bonded Dimer Jessica A. Parr, Guosheng Li, Igor Fedorov, Anthony J. McCaffery, and Hanna Reisler pp 7589–7598 DOI: 10.1021/jp070838+

Model Systems for Probing Metal Cation Hydration: The V+(H2O) and ArV+(H2O) Complexes Veronika Kasalová, Wesley D. Allen, and Henry F. Schaefer III, E. Dinesh Pillai and Michael A. Duncan pp 7599–7610 DOI: 10.1021/jp071206q Supporting Info

Accurate Pair Interaction Energies for Helium from Supermolecular Gaussian Geminal Calculations Konrad Patkowski, Wojciech Cencek, Małgorzata Jeziorska, Bogumił Jeziorski, and Krzysztof Szalewicz pp 7611–7623 DOI: 10.1021/jp071437x Supporting Info

Electronic Spectroscopy of Biphenylene Inside Helium Nanodroplets Özgür Birer, Paolo Moreschini, Kevin K. Lehmann, and Giacinto Scoles pp 7624–7630 DOI: 10.1021/jp070741n

Measurements and Quasi-Quantum Modeling of the Steric Asymmetry and Parity Propensities in State-to-State Rotationally Inelastic Scattering of NO (2Π1/2) with D2 Craig A. Taatjes, Arjan Gijsbertsen, Marc J. L. de Lange and Steven Stolte pp 7631–7639 DOI: 10.1021/jp0712405

Computational Spectroscopy of Carbon Monoxide Isotopomers in Helium Clusters Tatjana Škrbić, Saverio Moroni, and Stefano Baroni pp 7640–7645 DOI: 10.1021/jp071740y

Stepwise Solvatochromism of Ketyl Anions in the Gas Phase: Photodetachment Excitation Spectroscopy of Benzophenone and Acetophenone Radical Anions Microsolvated with Methanol Izumi Yagi, Toshihiko Maeyama, Asuka Fujii, and Naohiko Mikami pp 7646–7652 DOI: 10.1021/jp072167l Supporting Info

Wave Function Delocalization and Large-Amplitude Vibrations of Helium on Corrugated Aromatic Microsurfaces: Tetracene·He and Pentacene·He van der Waals Complexes Minzhong Xu and Zlatko Baić pp 7653–7663 DOI: 10.1021/jp072218e

Detection of OH Stretching Mode of CH3OH Chemisorbed on Ni3+ and Ni4+ by Infrared Photodissociation Spectroscopy Shinichi Hirabayashi, Ryuji Okawa, Masahiko Ichihashi and Tamotsu Kondow, Yoshiyuki Kawazoe pp 7664–7669 DOI: 10.1021/jp072548z

Issue 32

Dynamics of Clusters Initiated by Photon and Surface Impact Akira Terasaki pp 7671–7689 DOI: 10.1021/jp0700377 Supporting Info

Theoretical Investigation of the Electronically Excited States of Chlorine Hydrate Daniel P. Schofield and Kenneth D. Jordan pp 7690–7694 DOI: 10.1021/jp073068a

Tunneling Molecular Dynamics in the Light of the Corpuscular-Wave Dualism Theory L. Latanowicz and P. Filipek pp 7695–7702 DOI: 10.1021/jp0718707

Excessive Excitation of Hydrogen Peroxide during Oscillatory Chemical Evolution Dragomir R. Stanisavljev and Miroslav D. Dramićanin pp 7703–7706 DOI: 10.1021/jp071916w

1,10-Phenanthrolines with Tunable Luminescence upon Protonation: A Spectroscopic and Computational Study Andrea Listorti, Alessandra Degli Esposti, Ravuri S. K. Kishore, Venkateshwarlu Kalsani, Michael Schmittel, and Nicola Armaroli pp 7707–7718 DOI: 10.1021/jp0723766 Supporting Info

Microsolvation of the Dicyanamide Anion: [N(CN)2-](H2O)n (n = 0−12) Barbara Jagoda-Cwiklik, Xue-Bin Wang, Hin-Koon Woo, Jie Yang, Guan-Jun Wang, Mingfei Zhou, Pavel Jungwirth, and Lai-Sheng Wang pp 7719–7725 DOI: 10.1021/jp071832n

Density Functional Study of Structural and Electronic Properties of Small Bimetallic Silver−Nickel Clusters M. Harb, F. Rabilloud, and D. Simon pp 7726–7731 DOI: 10.1021/jp072207l

Excited-State Absorption and Circular Dichroism of Ruthenium(II) Tris(phenanthroline) in the Ultraviolet Region Claire Niezborala and François Hache pp 7732–7735 DOI: 10.1021/jp0662092

Oxidation of 2-Propanol and Cyclohexane by the Reagent “Hydrogen Peroxide−Vanadate Anion−Pyrazine-2-carboxylic Acid”: Kinetics and Mechanism Yuriy N. Kozlov, Vladimir B. Romakh, Alex Kitaygorodskiy, Péter Buglyó, Georg Süss-Fink, and Georgiy B. Shul'pin pp 7736–7752 DOI: 10.1021/jp0700884 Supporting Info

Infrared Spectroscopy of Cationized Lysine and ε-N-methyllysine in the Gas Phase: Effects of Alkali-Metal Ion Size and Proton Affinity on Zwitterion Stability Matthew F. Bush, Matthew W. Forbes, Rebecca A. Jockusch, Jos Oomens, Nick C. Polfer, Richard J. Saykally, and Evan R. Williams pp 7753–7760 DOI: 10.1021/jp071902q Supporting Info

Direct Dynamics Studies on Hydrogen Abstraction Reactions of CH3CHFCH3 and CH3CH2CH2F with OH Radicals Ying Wang, Jing-yao Liu, Lei Yang, Xiao-lei Zhao, Yue-meng Ji, and Ze-sheng Li pp 7761–7770 DOI: 10.1021/jp0704665 Supporting Info

Resonance Raman Optical Activity and Surface Enhanced Resonance Raman Optical Activity Analysis of Cytochrome c Christian Johannessen, Peter C. White, and Salim Abdali pp 7771–7776 DOI: 10.1021/jp0705267

Neutron and β/γ Radiolysis of Water up to Supercritical Conditions. 1. β/γ Yields for H2, H• Atom, and Hydrated Electron Dorota Janik, Ireneusz Janik, and David M. Bartels pp 7777–7786 DOI: 10.1021/jp071751r Supporting Info

Dissociative Electron Attachment to Di-tert-butylperoxide, Artemisinin, and β-Artemether Alberto Modelli, Vinicio Galasso pp 7787–7792 DOI: 10.1021/jp072720z

Infrared Spectroscopic and Density Functional Theory Study on the Reactions of Rhodium and Cobalt Atoms with Carbon Dioxide in Rare-Gas Matrixes Ling Jiang, Yun-Lei Teng, and Qiang Xu pp 7793–7799 DOI: 10.1021/jp0728095

The Optical Rotatory Power of Water Christine Isborn, Kacey Claborn, and Bart Kahr pp 7800–7804 DOI: 10.1021/jp073439n

The Source of the Carbon Monoxide in the Classical Belousov−Zhabotinsky Reaction Lavinia Onel, Maria Wittmann, Krisztina Pelle, and Zoltán Noszticzius, Luciana Sciascia pp 7805–7812 DOI: 10.1021/jp073512+ Supporting Info

Laser Induced Fluorescence Spectroscopy of a Mixed Dimer between 2-Pyridone and 7-Azaindole Montu K. Hazra, Amit K. Samanta, and Tapas Chakraborty pp 7813–7818 DOI: 10.1021/jp072476b

Hydroxyl Radical Mediated Degradation of Phenylarsonic Acid Tielian Xu, Prashant V. Kamat, Sachin Joshi, Alexander M. Mebel, Yong Cai, and Kevin E. O'Shea pp 7819–7824 DOI: 10.1021/jp072135y

Methanesulfinic Acid Reaction with OH: Mechanism, Rate Constants, and Atmospheric Implications Núria González-García, Àngels González-Lafont, and José M. Lluch pp 7825–7832 DOI: 10.1021/jp0722455 Supporting Info

Uptake of NH3 and NH3 + HOBr Reaction on Ice Surfaces at 190 K Ronghua Jin and Liang T. Chu pp 7833–7840 DOI: 10.1021/jp073233m

Calculation of Photoelectron Spectra of Molybdenum and Tungsten Complexes Using Green's Functions Methods Craig A. Bayse and Kristine N. Ortwine pp 7841–7847 DOI: 10.1021/jp063029j

Topological Analysis of the Electronic Charge Density in the Ethene Protonation Reaction Catalyzed by Acidic Zeolite M. Fernanda Zalazar and Nélida M. Peruchena pp 7848–7859 DOI: 10.1021/jp071659v

Rovibrational Molecular Hamiltonian in Mixed Bond-Angle and Umbrella-Like Coordinates Jan Makarewicz and Alexander Skalozub pp 7860–7869 DOI: 10.1021/jp071862q Supporting Info

Quantum Theory of Atoms in Molecules Charge−Charge Flux−Dipole Flux Models for the Infrared Intensities of X2CY (X = H, F, Cl; Y = O, S) Molecules Sergio H. D. M. Faria, João Viçozo da SilvaJr., Roberto L. A. Haiduke, Luciano N. Vidal, Pedro A. M. Vazquez, and Roy E. Bruns pp 7870–7875 DOI: 10.1021/jp072763f Supporting Info

The Fluorobenzene−Argon S1 Excited-State Intermolecular Potential Energy Surface José Luis Cagide Fajín, Silvia Bouzón Capelo, and Berta Fernández, Peter M. Felker pp 7876–7881 DOI: 10.1021/jp0733015 Supporting Info

Additivity of Ring Distortions in Halogen-Substituted Aromatics: a Gas-Phase Electron Diffraction and Computational Study Derek A. Wann, Sarah L. Masters, Heather E. Robertson, and David W. H. Rankin pp 7882–7887 DOI: 10.1021/jp073581o Supporting Info

Investigation of Inter-Ion Interactions in N,N,N',N'-Tetramethylethylenediammonium Dithiocyanate via Experimental and Theoretical Charge Density Studies Parthapratim Munshi, Elinor Cameron, Tayur N. Guru Row, Joseph D. Ferrara, and T. Stanley Cameron pp 7888–7897 DOI: 10.1021/jp068554x Supporting Info

Spectroscopic and Density Functional Theory Studies of the Molecular Geometry and Electronic Structure of Classical and Nonclassical Radical Ions Derived from 7-Benzhydrylidenenorbornene Analogues Hayato Namai, Hiroshi Ikeda, Takashi Hirano, Hideki Ishii, and Kazuhiko Mizuno pp 7898–7905 DOI: 10.1021/jp069045y Supporting Info

Radical-Cationic Gaseous Amino Acids: A Theoretical Study Kailee N. Sutherland, Philippe C. Mineau, and Galina Orlova pp 7906–7914 DOI: 10.1021/jp071168a Supporting Info

Theoretical Study of Oxidative Additions of H2 and MeCN to a Nickel(0) Complex: Significantly Large Correlation Effects and Characteristic Features of the Reaction Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki pp 7915–7924 DOI: 10.1021/jp071816q Supporting Info

Solvent and Intermolecular Effects on First Hyperpolarizabilities of Organometallic Tungsten−Carbonyl Complexes, A TDDFT Study Qiaohong Li, Rongjian Sa, Caiping Liu, and Kechen Wu pp 7925–7932 DOI: 10.1021/jp072484s

Structures, Stabilities, and Electronic and Optical Properties of C62 Fullerene Isomers Yan-Hong Cui, De-Li Chen, Wei Quan Tian, and Ji-Kang Feng pp 7933–7939 DOI: 10.1021/jp072768c Supporting Info

Association Patterns in (HF)m(H2O)n (m + n = 2−8) Clusters Barath Baburao, Donald P. Visco, Jr., and Titus V. Albu pp 7940–7956 DOI: 10.1021/jp0727648 Supporting Info

Metabasin Approach for Computing the Master Equation Dynamics of Systems with Broken Ergodicity John C. Mauro, Roger J. Loucks, and Prabhat K. Gupta pp 7957–7965 DOI: 10.1021/jp0731194

Everyman's Derivation of the Theory of Atoms in Molecules Richard F. W. Bader pp 7966–7972 DOI: 10.1021/jp073213k

Structure and Vibrational Spectra of Ti(IV) Hydroxides and Their Clusters with Expanded Titanium Coordination. DFT Study Igor S. Ignatyev, Manuel Montejo, and Juan Jesús López González pp 7973–7979 DOI: 10.1021/jp073423x

Cation−π−Anion Interaction: A Theoretical Investigation of the Role of Induction Energies Dongwook Kim, Eun Cheol Lee, Kwang S. Kim, and P. Tarakeshwar pp 7980–7986 DOI: 10.1021/jp073337x

Quantum Chemical Study of the Thermal Decomposition of o-Quinone Methide (6-Methylene-2,4-cyclohexadien-1-one) Gabriel da Silva and Joseph W. Bozzelli pp 7987–7994 DOI: 10.1021/jp073335c Supporting Info

Quantum Chemical Study on the Circular Dichroism Spectra and Specific Rotation of Donor−Acceptor Cyclophanes Tadashi Mori, Yoshihisa Inoue, and Stefan Grimme pp 7995–8006 DOI: 10.1021/jp073596m Supporting Info

Tautomerization of Adenine Facilitated by Water: Computational Study of Microsolvation Ho-Sung Kim, Doo-Sik Ahn, Sang-Yoon Chung, Sang Kyu Kim, and Sungyul Lee pp 8007–8012 DOI: 10.1021/jp074229d

Chemiluminescence of 1,2-Dioxetane. Reaction Mechanism Uncovered Luca De Vico, Ya-Jun Liu, Jesper Wisborg Krogh, and Roland Lindh pp 8013–8019 DOI: 10.1021/jp074063g Supporting Info

Structure and Stability of the [TCNE]22- Dimers in Dichloromethane Solution: A Computational Study Iñigo Garcia-Yoldi, Joel S. Miller, and Juan J. Novoa pp 8020–8027 DOI: 10.1021/jp073188i Supporting Info

Hyperconjugative Stabilization in Alkyl Carbocations: Direct Estimate of the β-Effect of Group-14 Elements Israel Fernández and Gernot Frenking pp 8028–8035 DOI: 10.1021/jp073737k Supporting Info

Density Functional Theory Study on the Cycloaddition of Carbon Dioxide with Propylene Oxide Catalyzed by Alkylmethylimidazolium Chlorine Ionic Liquids Hui Sun and Dongju Zhang pp 8036–8043 DOI: 10.1021/jp073873p Supporting Info

Pulsed Laser Photolysis Vacuum UV Laser-Induced Fluorescence Kinetic Study of the Gas-Phase Reactions of Cl(2P3/2) Atoms with C3−C6 Ketones Kenshi Takahashi, Erika Iwasaki, Yutaka Matsumi, and Timothy J. Wallington pp 8044–8045 DOI: 10.1021/jp074638+

Issue 33

Ultrafast Chelation Dynamics of a Manganese Tricarbonyl Derivative in Solid Polyacrylonitrile Tung T. To and Edwin J. Heilweil pp 8047–8049 DOI: 10.1021/jp073116r

Dynamical Constraints and Adiabatic Invariants in Chemical Reactions J. C. Lorquet pp 8050–8055 DOI: 10.1021/jp073001n

Melting of Alloy Clusters: Effects of Aluminum Doping on Gallium Cluster Melting Colleen M. Neal, Anne K. Starace, and Martin F. Jarrold pp 8056–8061 DOI: 10.1021/jp068655v

Dissociative Photoionization of Methoxycarbonylsulfenyl Chloride, CH3OC(O)SCl, Following Sulfur 2p, Chlorine 2p, and Oxygen 1s Excitations Mauricio F. Erben, Mariana Geronés, Rosana M. Romano, and Carlos O. Della Védova pp 8062–8071 DOI: 10.1021/jp0709961

Size-Specific Interaction of Alkali Metal Ions in the Solvation of M+−Benzene Clusters by Ar Atoms F. Huarte-Larrañaga, A. Aguilar, J. M. Lucas, and M. Albertí pp 8072–8079 DOI: 10.1021/jp073063d

Photodissociation of Chromium Oxide Cluster Cations K. S. Molek, Z. D. Reed, A. M. Ricks, and M. A. Duncan pp 8080–8089 DOI: 10.1021/jp073789+ Supporting Info

Sustained Spatiotemporal Patterns in the Bromate−Sulfite Reaction Zsanett Virányi, István Szalai, Jacques Boissonade, and Patrick De Kepper pp 8090–8094 DOI: 10.1021/jp0723721

Theoretical Investigation of the Hydrogen Abstraction Reaction of the OH Radical with CH2FCH2F (HFC-152): A Dual-Level Direct Dynamics Study Mahdi Taghikhani and G. A. Parsafar pp 8095–8103 DOI: 10.1021/jp072403s Supporting Info

Inherent Pitfalls in the Simplified Evaluation of Kinetic Curves Balázs Kormányos, Attila K. Horváth, Gábor Peintler, and István Nagypál pp 8104–8109 DOI: 10.1021/jp072817l

A New Insight into Using Chlorine Leaving Group and Nucleophile Carbon Kinetic Isotope Effects To Determine Substituent Effects on the Structure of SN2 Transition States Kenneth C. Westaway, Yao-ren Fang, Susanna MacMillar, Olle Matsson, Raymond A. Poirier, and Shahidul M. Islam pp 8110–8120 DOI: 10.1021/jp0729765

A Quantum Mechanical Theory for Single Molecule−Single Nanoparticle Surface Enhanced Raman Scattering Wenhua Gu, Hyungsoo Choi, and Kyekyoon (Kevin) Kim pp 8121–8125 DOI: 10.1021/jp073736s

Temperature Dependence of the HO2 + ClO Reaction. 2. Reaction Kinetics Using the Discharge-Flow Resonance-Fluorescence Technique Kevin M. Hickson, Leon F. Keyser, and Stanley P. Sander pp 8126–8138 DOI: 10.1021/jp0689464

Effect of pH on the Viscosity of Titanium Dioxide Aqueous Dispersions with Carboxylic Acids Abby M. Johnson, Sofia Trakhtenberg, Amy S. Cannon, and John C. Warner pp 8139–8146 DOI: 10.1021/jp071398p

Atomic Layer Deposition and Chemical Vapor Deposition Precursor Selection Method Application to Strontium and Barium Precursors Timothy P. Holme and Fritz B. Prinz pp 8147–8151 DOI: 10.1021/jp062568l

Potassium Cation Affinities of Matrix Assisted Laser Desorption Ionization Matrices Determined by Threshold Collision-Induced Dissociation: Application to Benzoic Acid Derivatives S. D. M. Chinthaka and M. T. Rodgers pp 8152–8162 DOI: 10.1021/jp0667238 Supporting Info

Assessment of σ-Diatropicity of the Cyclopropane Molecule Stefano Pelloni, Paolo Lazzeretti, and Riccardo Zanasi pp 8163–8169 DOI: 10.1021/jp0710638 Supporting Info

Key Role of the Polarization Anisotropy of Water in Modeling Classical Polarizable Force Fields Jean-Philip Piquemal, Riccardo Chelli, Piero Procacci, and Nohad Gresh pp 8170–8176 DOI: 10.1021/jp072687g Supporting Info

Blue-Shifted A−H Stretching Modes and Cooperative Hydrogen Bonding. 1. Complexes of Substituted Formaldehyde with Cyclic Hydrogen Fluoride and Water Clusters Alfred Karpfen and Eugene S. Kryachko pp 8177–8187 DOI: 10.1021/jp072717f

Complete Gas-Phase Proton Microaffinity Analysis of Two Bulky Polyamine Molecules Sadegh Salehzadeh, Mehdi Bayat, and Mehdi Hashemi pp 8188–8192 DOI: 10.1021/jp072882v Supporting Info

On the Structure and Bonding of First Row Transition Metal Ozone Carbonyl Hydrides Gerhard A. Venter, Helgard G. Raubenheimer, and Jan Dillen pp 8193–8201 DOI: 10.1021/jp0732256

Reaction of the Radical Pair NO2• and CO3•- with 2-[6-(4‘-Amino)phenoxy-3H-xanthen-3-on-9-yl]benzoic Acid (APF) Adrian Matthew Mak, Matthew Whiteman, and Ming Wah Wong pp 8202–8210 DOI: 10.1021/jp073142p Supporting Info

Two Methanes are Better than One: A Density Functional Theory Study of the Reactions of Mo2Oy- (y = 2−5) with Methane Nicholas J. Mayhall and Krishnan Raghavachari pp 8211–8217 DOI: 10.1021/jp074894m Supporting Info

Anharmonic Force Fields of Naphthalene-h8 and Naphthalene-d8 Elisabetta Cané, Andrea Miani, and Agostino Trombetti pp 8218–8222 DOI: 10.1021/jp071610p Supporting Info

Investigation of the Two-Step Spin Crossover Complex Fe[5-NO2-sal-(1,4,7,10)] Using Density Functional Theory Thomas Guillon, Lionel Salmon, Gábor Molnár, Samir Zein, Serguei Borshch, and Azzedine Bousseksou pp 8223–8228 DOI: 10.1021/jp071686l Supporting Info

Effects of Substituents on the Stabilities of Phosphonyl Radicals and their Hydroxyphosphinyl Tautomers Elizabeth H. Krenske and Michelle L. Coote pp 8229–8240 DOI: 10.1021/jp072358o Supporting Info

Strong Electron Correlation Effects on First- and Second-Order Hyperpolarizabilities in Zwitterionic σ-Conjugated Systems: Its Dependence on Substituents, Conformations, Spacer Size, and Basis Sets Yuuichi Orimoto and Yuriko Aoki pp 8241–8249 DOI: 10.1021/jp0725376

Molecular Interaction of (Ethanol)2−Water Heterotrimers Sol M. Mejía, Juan F. Espinal, Albeiro Restrepo, and Fanor Mondragón pp 8250–8256 DOI: 10.1021/jp073168g

Assessment of the MP2 Method, along with Several Basis Sets, for the Computation of Interaction Energies of Biologically Relevant Hydrogen Bonded and Dispersion Bound Complexes Kevin E. Riley and Pavel Hobza pp 8257–8263 DOI: 10.1021/jp073358r

Experimental and Theoretical Analysis of Vicinal and Long-Range Proton−Proton Coupling Constants for Anthracene Derivatives Ernesto Sánchez-Mendoza, Jesús Hernández-Trujillo, and Federico del Río-Portilla pp 8264–8270 DOI: 10.1021/jp073564z Supporting Info

Electronic Structure of Carbon Trioxide and Vibronic Interactions Involving Jahn−Teller States Timothy Kowalczyk and Anna I. Krylov pp 8271–8276 DOI: 10.1021/jp073627d

Evidence for d-Orbital Aromaticity in Sn- and Pb-Based Clusters: Is Sn122- Aromatic? De-Li Chen, Wei Quan Tian, Ji-Kang Feng, and Chia-Chung Sun pp 8277–8280 DOI: 10.1021/jp073646n Supporting Info

Issue 34

Ethical Responsibilities for Authors in The Journal of Physical Chemistry George C. Schatz p 8281 DOI: 10.1021/jp0795311

Quasiclassical Trajectory Calculations of Acetaldehyde Dissociation on a Global Potential Energy Surface Indicate Significant Non-transition State Dynamics Benjamin C. Shepler, Bastiaan J. Braams, and Joel M. Bowman pp 8282–8285 DOI: 10.1021/jp074646q Supporting Info

Significant Nonadiabatic Effects in the S(1D) + HD Reaction Tian-Shu Chu, Ke-Li Han, and George C. Schatz pp 8286–8290 DOI: 10.1021/jp075173q

Block-Localized Wavefunction (BLW) Method at the Density Functional Theory (DFT) Level Yirong Mo, Lingchun Song, and Yuchun Lin pp 8291–8301 DOI: 10.1021/jp0724065

Characterization of (NH3)n=1-6NH+ Clusters Produced by 252Cf Fragments Impact onto a NH3 Condensed Target Francisco Alberto Fernandez-Lima, Thiago Messias Cardozo, R. M. Rodriguez, Cássia Ribeiro Ponciano, Enio Frota da Silveira, and Marco Antonio Chaer Nascimento pp 8302–8307 DOI: 10.1021/jp073827p

In Situ Direct Sampling Mass Spectrometric Study on Formation of Polycyclic Aromatic Hydrocarbons in Toluene Pyrolysis Bikau Shukla, Akio Susa, Akira Miyoshi, and Mitsuo Koshi pp 8308–8324 DOI: 10.1021/jp071813d

Contribution to Understanding of the Molecular Dynamics in Liquids Jan Jadżyn and Grzegorz Czechowski, Jean-Louis Déjardin, Margarita Ginovska pp 8325–8329 DOI: 10.1021/jp0728252

Hydrogen Migration and Vinylidene Pathway for Formation of Methane in the 193 nm Photodissociation of Propene:=CH2 and CD3CD=CD2 Yi-Lei Zhao, Allan H. Laufer, Joshua B. Halpern, and Askar Fahr pp 8330–8335 DOI: 10.1021/jp072475j

Relative Partial Cross Sections for Single, Double, and Triple Photoionization of C60 and C70 Koichiro Mitsuke, Hideki Katayanagi, Bhim P. Kafle, Chaoqun Huang, Hajime Yagi, Md. Serajul I. Prodhan, and Yoshihiro Kubozono pp 8336–8343 DOI: 10.1021/jp0726034

Infrared Photodissociation Spectroscopy of Na(NH3)n Clusters: Probing the Solvent Coordination Tom E. Salter, Victor Mikhailov, and Andrew M. Ellis pp 8344–8351 DOI: 10.1021/jp073637e

All-Metal Aromatic Complexes Show High Reactivity in the Oxidation Reaction of Methane and Some Hydrocarbons Xingbang Hu and Haoran Li pp 8352–8356 DOI: 10.1021/jp0718552 Supporting Info

Jet-Cooled Phosphorescence Excitation Spectrum of the T1(n,π*) ← S0 Transition of 2-Cyclopenten-1-one Nathan R. Pillsbury, Timothy S. Zwier, Richard H. Judge, and Stephen Drucker pp 8357–8366 DOI: 10.1021/jp072353r

Stress Dependence of Optically Active Diamagnetic Point Defects in Silicon Oxynitride Giuseppe Pezzotti, Koichiro Hosokawa, Maria Chiara Munisso, Andrea Leto, and Wenliang Zhu pp 8367–8373 DOI: 10.1021/jp072667e

Structure of the Vinyldiazomethyl Anion and Energetic Comparison to the Cyclic Isomers Takatoshi Ichino, Adam J. Gianola, Shuji Kato, Veronica M. Bierbaum, and W. Carl Lineberger pp 8374–8383 DOI: 10.1021/jp073887v

Transition State Infrared Spectra for the Trans→Cis Isomerization of a Simple Peptide Model Michelle A. Sahai, Milán Szöri, Bela Viskolcz, Emil F. Pai, and Imre G. Csizmadia pp 8384–8389 DOI: 10.1021/jp074991f Supporting Info

Structure and Dynamics of the Solvated Electron in Alcohols from Resonance Raman Spectroscopy Christina M. Stuart, Michael J. Tauber, and Richard A. Mathies pp 8390–8400 DOI: 10.1021/jp068283q Supporting Info

Crystallization Kinetics of Bioactive Glasses in the ZnO−Na2O−CaO−SiO2 System Gianluca Malavasi, Gigliola Lusvardi, Alfonso Pedone, Maria Cristina Menziani, Monica Dappiaggi, Alessandro Gualtieri, and Ledi Menabue pp 8401–8408 DOI: 10.1021/jp071528u

Vibrational Spectroscopy and State-Specific Dissociation Dynamics for Vinyl Chloride Cation in the State Mina Lee and Myung Soo Kim pp 8409–8415 DOI: 10.1021/jp0718810

Ab Initio Thermochemistry and Kinetics for Carbon-Centered Radical Addition and β-Scission Reactions Maarten K. Sabbe, Aäron G. Vandeputte, Marie-Françoise Reyniers, Veronique Van Speybroeck, Michel Waroquier, and Guy B. Marin pp 8416–8428 DOI: 10.1021/jp072897t Supporting Info

Fluorescence and Ultraviolet Absorption Spectra, and the Structure and Vibrations of 1,2,3,4-Tetrahydronaphthalene in Its S1(π,π*) State Juan Yang, Martin Wagner, and Jaan Laane pp 8429–8438 DOI: 10.1021/jp073752p

Ground-State, Excited-Singlet-State, and Excited-Triplet-State Energy Levels and Photophysics of the Three Rotational Isomers of Isophthalaldehyde Vapor Takao Itoh pp 8439–8444 DOI: 10.1021/jp074077m

Unimolecular Reactions Including ClF Interchange of Vibrationally Excited CF2ClCHFCH2CH3 and CF2ClCHFCD2CD3 Melinda R. Beaver, J. G. Simmons, Jr., George L. Heard, D. W. Setser, and Bert E. Holmes pp 8445–8455 DOI: 10.1021/jp071837k Supporting Info

Ultrasonication-Assisted Sorption of Cadmium from Aqueous Phase by Wheat Bran Loubna Nouri and Oualid Hamdaoui pp 8456–8463 DOI: 10.1021/jp0721393

Reduced Description of Complex Dynamics in Reactive Systems Zhuyin Ren and Stephen B. Pope pp 8464–8474 DOI: 10.1021/jp0717950

Theoretical Study on the Substitution Reactions of Silylenoid H2SiLiF with CH4, NH3, H2O, HF, SiH4, PH3, H2S, and HCl Ju Xie, Dacheng Feng, and Shengyu Feng pp 8475–8481 DOI: 10.1021/jp070773a Supporting Info

Halogen Bonds between 2,2,6,6-Tetramethylpiperidine-N-oxyl Radical and CxHyFzI Species: DFT Calculations of Physicochemical Properties and Comparison with Hydrogen Bonded Adducts Paola Cimino, Michele Pavone, and Vincenzo Barone pp 8482–8490 DOI: 10.1021/jp073567b

Interpretation of Anomeric Effect in the N−C−N Unit with the Quantum Theory of Atoms in Molecules Keiamars Eskandari, Antonio Vila, and Ricardo A. Mosquera pp 8491–8499 DOI: 10.1021/jp073801y Supporting Info

Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine Hanneli R. Hudock, Benjamin G. Levine, Alexis L. Thompson, Helmut Satzger, D. Townsend, N. Gador, S. Ullrich, Albert Stolow, and Todd J. Martínez pp 8500–8508 DOI: 10.1021/jp0723665 Supporting Info

Structure to Property Relationships for Multiphoton Absorption in Covalently Linked Porphyrin Dimers: A Correction Vector INDO/MRDCI Study Lingyun Zhu, Yuanping Yi, Zhigang Shuai, Karin Schmidt, and Egbert Zojer pp 8509–8518 DOI: 10.1021/jp072670y Supporting Info

Density Functional Theory and Atoms-in-Molecules Investigation of Intramolecular Hydrogen Bonding in Derivatives of Malonaldehyde and Implications for Resonance-Assisted Hydrogen Bonding Jeffrey N. Woodford pp 8519–8530 DOI: 10.1021/jp073098d Supporting Info

Issue 35

Vibrational Structure of Vinyl Chloride Cation Studied by Using One-Photon Zero-Kinetic Energy Photoelectron Spectroscopy Ping Zhang, Juan Li, and Yuxiang Mo pp 8531–8535 DOI: 10.1021/jp073279f

A Diabatic Representation Including Both Valence Nonadiabatic Interactions and Spin−Orbit Effects for Reaction Dynamics Rosendo Valero and Donald G. Truhlar pp 8536–8551 DOI: 10.1021/jp072590u

Multi-Triphenylamine-Substituted Porphyrin-Fullerene Conjugates as Charge Stabilizing “Antenna−Reaction Center” Mimics Francis D'Souza, Suresh Gadde, D.-M. Shafiqul Islam, Channa A. Wijesinghe, Amy L. Schumacher, Melvin E. Zandler, Yasuyaki Araki, and Osamu Ito pp 8552–8560 DOI: 10.1021/jp073121v Supporting Info

Heavy Water Reactions with Atomic Transition-Metal and Main-Group Cations: Gas Phase Room-Temperature Kinetics and Periodicities in Reactivity Ping Cheng, Gregory K. Koyanagi, and Diethard K. Bohme pp 8561–8573 DOI: 10.1021/jp072661p

Spectral and Photophysical Characterization of Donor-π-Acceptor Arylthienyl- and Bithienyl-Benzothiazole Derivatives in Solution and Solid State João Pina, J. Sérgio Seixas de Melo, Hugh D. Burrows, Rosa M. F. Batista, Susana P. G. Costa, and M. Manuela M. Raposo pp 8574–8578 DOI: 10.1021/jp0730646 Supporting Info

Thermochemical Studies of N-Methylpyrazole and N-Methylimidazole Stephanie M. Villano, Adam J. Gianola, Nicole Eyet, Takatoshi Ichino, Shuji Kato, Veronica M. Bierbaum, and W. Carl Lineberger pp 8579–8587 DOI: 10.1021/jp073475m Supporting Info

Boron Dipyrromethene Analogs with Phenyl, Styryl, and Ethynylphenyl Substituents: Synthesis, Photophysics, Electrochemistry, and Quantum-Chemical Calculations Wenwu Qin, Taoufik Rohand, Wim Dehaen, John N. Clifford, Kris Driesen, David Beljonne, Bernard Van Averbeke, Mark Van der Auweraer, and Noël Boens pp 8588–8597 DOI: 10.1021/jp073547+

Absolute Configuration and Conformation Analysis of 1-Phenylethanol by Matrix-Isolation Infrared and Vibrational Circular Dichroism Spectroscopy Combined with Density Functional Theory Calculation Kei Shin-ya, Hiromu Sugeta, Saeko Shin, Yoshiaki Hamada, Yukiteru Katsumoto, and Keiichi Ohno pp 8598–8605 DOI: 10.1021/jp068448v Supporting Info

Fluorescence Polarization Spectroscopy at Combined High-Aperture Excitation and Detection: Application to One-Photon-Excitation Fluorescence Microscopy Jacek J. Fisz pp 8606–8621 DOI: 10.1021/jp072113b

Reductive Halogen Elimination from Phenols by Organic Radicals in Aqueous Solutions; Chain Reaction Induced by Proton-Coupled Electron Transfer Brunislav Matasović and Marija Bonifaić pp 8622–8628 DOI: 10.1021/jp0726844

Release of Oxygen Atoms and Nitric Oxide Molecules from the Ultraviolet Photodissociation of Nitrate Adsorbed on Water Ice Films at 100 K Akihiro Yabushita, Noboru Kawanaka, and Masahiro Kawasaki, Paul D. Hamer and Dudley E. Shallcross pp 8629–8634 DOI: 10.1021/jp072596j

Nucleation of Bulk Phases in the HCl/H2O System Bryan F. Henson, Kevin R. Wilson, Jeanne M. Robinson, Christopher A. Nobel, Joanna L. Casson, Laura F. Voss, and Douglas R. Worsnop pp 8635–8641 DOI: 10.1021/jp074320h

Nonisothermal Decomposition Kinetics and Computational Studies on the Properties of 2,4,6,8-Tetranitro-2,4,6,8-tetraazabicyclo[3,3,1]onan-3,7-dione (TNPDU) Hai-Xia Ma, Ji-Rong Song, Feng-Qi Zhao, Rong-Zu Hu, and He-Ming Xiao pp 8642–8649 DOI: 10.1021/jp073092o

Signature of the Conformational Preferences of Small Peptides: a Theoretical Investigation Nad−a Došlić, Goran Kovaević, and Ivan Ljubić pp 8650–8658 DOI: 10.1021/jp072565o

Al7Ag and Al7Au Clusters with Large Highest Occupied Molecular Orbital−Lowest Unoccupied Molecular Orbital Gap Ming-Xing Chen, X. H. Yan, and S.H. Wei pp 8659–8662 DOI: 10.1021/jp066782l

Toluene Combustion: Reaction Paths, Thermochemical Properties, and Kinetic Analysis for the Methylphenyl Radical + O2 Reaction Gabriel da Silva, Chiung-Chu Chen, and Joseph W. Bozzelli pp 8663–8676 DOI: 10.1021/jp068640x Supporting Info

Ab Initio Thermochemistry of the Hydrogenation of Hydrocarbon Radicals Using Silicon-, Germanium-, Tin-, and Lead-Substituted Methane and Isobutane Berhane Temelso, C. David Sherrill, Ralph C. Merkle, and Robert A. Freitas, Jr. pp 8677–8688 DOI: 10.1021/jp071797k Supporting Info

On the Chaperon Mechanism: Application to ClO + ClO (+N2) → ClOOCl (+N2) Jingyao Liu and John R. Barker pp 8689–8698 DOI: 10.1021/jp072978p

Secondary Kinetics of Methanol Decomposition: Theoretical Rate Coefficients for 3CH2 + OH, 3CH2 + 3CH2, and 3CH2 + CH3 Ahren W. Jasper, Stephen J. Klippenstein, and Lawrence B. Harding pp 8699–8707 DOI: 10.1021/jp0736950

Cytosine in Context: A Theoretical Study of Substituent Effects on the Excitation Energies of 2-Pyrimidinone Derivatives Kurt A. Kistler and Spiridoula Matsika pp 8708–8716 DOI: 10.1021/jp074361d Supporting Info

Prediction of Macroscopic Properties of Protic Ionic Liquids by Ab Initio Calculations Henrik Markusson, Jean-Philippe Belières, Patrik Johansson, C. Austen Angell, and Per Jacobsson pp 8717–8723 DOI: 10.1021/jp072036k Supporting Info

Theoretical Studies on Structures and Spectroscopic Properties of a Series of Novel Cationic [trans-(CN)2Ir(PH3)2]+ (CN = ppy, bzq, ppz, dfppy) Tao Liu, Hong-Xing Zhang, and Bao-Hui Xia pp 8724–8730 DOI: 10.1021/jp072802n

Diamagnetic Currents in the Neutral He Atoms Takashi Kato and Tokio Yamabe pp 8731–8740 DOI: 10.1021/jp072846w

Energetics of Cresols and of Methylphenoxyl Radicals Laurence S. Richard, Carlos E. S. Bernardes, Hermínio P. Diogo, João P. Leal, and Manuel E. Minas da Piedade pp 8741–8748 DOI: 10.1021/jp073515m Supporting Info

Issue 36

Global Inorganic Source of Atmospheric Bromine S. Enami, C. D. Vecitis, J. Cheng, M. R. Hoffmann, and A. J. Colussi pp 8749–8752 DOI: 10.1021/jp074903r Supporting Info

Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals Rustam Z. Khaliullin, Erika A. Cobar, Rohini C. Lochan, Alexis T. Bell, and Martin Head-Gordon pp 8753–8765 DOI: 10.1021/jp073685z Supporting Info

Stairway to the Conical Intersection: A Computational Study of the Retinal Isomerization Robert Send, Dage Sundholm pp 8766–8773 DOI: 10.1021/jp073908l Supporting Info

Photophysics of 1-Azacarbazole Dimers: A Reappraisal Javier Catalán pp 8774–8779 DOI: 10.1021/jp0731598

Chemical Kinetics of Reactions in the Unfrozen Solution of Ice Norimichi Takenaka and Hiroshi Bandow pp 8780–8786 DOI: 10.1021/jp0738356

Relation between s-Polarized and p-Polarized Internal Reflection Spectra: Application for the Spectral Resolution of Perpendicular Vibrational Modes Robin H. A. Ras, Robert A. Schoonheydt, and Cliff T. Johnston pp 8787–8791 DOI: 10.1021/jp073108a

Infrared Multiphoton Dissociation Spectra as a Probe of Ion Molecule Reaction Mechanism: The Formation of the Protonated Water Dimer via Sequential Bimolecular Reactions with 1,1,3,3−Tetrafluorodimethyl Ether R. A. Marta and T. B. McMahon, T. D. Fridgen pp 8792–8802 DOI: 10.1021/jp0722253

Experimental and Theoretical Electron Density Study of a Highly Twisted Polycyclic Aromatic Hydrocarbon: 4-Methyl-[4]helicene David J. Wolstenholme, Chérif F. Matta, and T. Stanley Cameron pp 8803–8813 DOI: 10.1021/jp071002+ Supporting Info

Total Oxidation of Methanol on Cu(110): A Density Functional Theory Study Sung Sakong and Axel Gross pp 8814–8822 DOI: 10.1021/jp072773g

Deprotonation of 1,2-Dialkylpyridinium Ions: A DFT Study of Reactivity and Site Selectivity Neelima Gupta, Reena Garg, Kirti Kr. Shah, Akhilesh Tanwar, and Sourav Pal pp 8823–8828 DOI: 10.1021/jp072812o Supporting Info

Electron Super-Rich Radicals in the Gas Phase. A Neutralization−Reionization Mass Spectrometric and ab Initio/RRKM Study of Diaminohydroxymethyl and Triaminomethyl Radicals Changtong Hao, Jennifer L. Seymour, and František Tureek pp 8829–8843 DOI: 10.1021/jp072903l Supporting Info

Computational Study of the Release of H2 from Ammonia Borane Dimer (BH3NH3)2 and Its Ion Pair Isomers Vinh Son Nguyen, Myrna H. Matus, Daniel J. Grant, Minh Tho Nguyen, and David A. Dixon pp 8844–8856 DOI: 10.1021/jp0732007 Supporting Info

DFT Study on the Nucleophilic Addition Reaction of Water and Ammonia to the Thymine Radical Cation Jiyoung Heo and Nam Joon Kim pp 8857–8863 DOI: 10.1021/jp0734124 Supporting Info

Atomic Partitioning of the Dissociation Energy of the P−O(H) Bond in Hydrogen Phosphate Anion (HPO42-): Disentangling the Effect of Mg2+ Chérif F. Matta, Alya A. Arabi, and Todd A. Keith pp 8864–8872 DOI: 10.1021/jp0735280

Magnetic Resonance Energies of Heterocyclic Conjugated Molecules Jun-ichi Aihara and Hideaki Kanno, Toshimasa Ishida pp 8873–8876 DOI: 10.1021/jp0733567

Electronic Structures and Bonding of CeF: A Frozen-Core Four-Component Relativistic Configuration Interaction Study Yuko Wasada-Tsutsui, Yoshihiro Watanabe, and Hiroshi Tatewaki pp 8877–8883 DOI: 10.1021/jp0709149

Anomeric Effects in the Symmetrical and Asymmetrical Structures of Triethylamine. Blue-Shifts of the C−H Stretching Vibrations in Complexed and Protonated Triethylamine Asit K. Chandra, Salma Parveen, and Thérèse Zeegers-Huyskens pp 8884–8891 DOI: 10.1021/jp0738715

Theoretical Investigation on the Electronic and Geometric Structure of GaN2+ and GaN4+ Demeter Tzeli, Ioannis D. Petsalakis, and Giannoula Theodorakopoulos pp 8892–8902 DOI: 10.1021/jp074313t Supporting Info

Issue 37

What Can C1s Photoelectron Spectroscopy Tell about Structure and Bonding in Clusters of Methanol and Methyl Chloride? M. Abu-samha, K. J. Børve, and J. Harnes, H. Bergersen pp 8903–8909 DOI: 10.1021/jp0726236 Supporting Info

Ring Closure Reaction Dynamics of Diarylethene Derivatives in Solution Sangdeok Shim, Intae Eom, and Taiha Joo, Eunkyoung Kim, Kwang S. Kim pp 8910–8917 DOI: 10.1021/jp0715528

Competition between Energy Transfer and Interligand Electron Transfer in Porphyrin−Osmium(II) Bis(2,2‘:6‘,2‘ ‘-terpyridine) Dyads Andrew C. Benniston, Anthony Harriman, Consuelo Pariani, and Craig A. Sams pp 8918–8924 DOI: 10.1021/jp0734326

Unexpected Gas-Phase Reactivity of the CH3OH Adduct of Michler's Hydrol Blue: Proton-Shuttle Catalysis and Stepwise Radical Expulsions Detlef Schröder, Jana Roithová, Philipp Gruene, Helmut Schwarz, Herbert Mayr, and Konrad Koszinowski pp 8925–8933 DOI: 10.1021/jp073950g Supporting Info

Photophysical Properties of Acene DCDHF Fluorophores: Long-Wavelength Single-Molecule Emitters Designed for Cellular Imaging Samuel J. Lord, Zhikuan Lu, Hui Wang, Katherine A. Willets, P. James Schuck, Hsiao-lu D. Lee, Stefanie Y. Nishimura, Robert J. Twieg, and W. E. Moerner pp 8934–8941 DOI: 10.1021/jp0712598

Hydrogen Bond Formation between 4-(Dimethylamino)pyridine and Aliphatic Alcohols Attila Demeter, Viktória Mile, and Tibor Bérces pp 8942–8949 DOI: 10.1021/jp072989i

Visible Absorption Spectrum of the CH3CO Radical B. Rajakumar, Jonathan E. Flad, Tomasz Gierczak, A. R. Ravishankara, and James B. Burkholder pp 8950–8958 DOI: 10.1021/jp073339h

Electronic to Vibrational Energy Transfer Assisted by Interacting Transition Dipole Moments: A Quantum Model for the Nonadiabatic I2(E) + CF4 Collisions Yury V. Suleimanov and Alexei A. Buchachenko pp 8959–8967 DOI: 10.1021/jp073472+

•H Atom and •OH Radical Reactions with 5-Methylcytosine A. Grand, C. Morell, V. Labet, J. Cadet, and L. A. Eriksson pp 8968–8972 DOI: 10.1021/jp0737799

Formation and Characterization of the Oxygen-Rich Hafnium Dioxygen Complexes: OHf(η2-O2)(η2-O3), Hf(η2-O2)3, and Hf(η2-O2)4 Yu Gong and Mingfei Zhou pp 8973–8979 DOI: 10.1021/jp074531m

Nonlinear Optical and Two-Photon Absorption Properties of Octupolar Tris(bipyridyl)metal Complexes Christophe Feuvrie, Olivier Maury, Hubert Le Bozec, Isabelle Ledoux, Joseph P. Morrall, Gulliver T. Dalton, Marek Samoc, and Mark G. Humphrey pp 8980–8985 DOI: 10.1021/jp0735381

Steric Control of the Excited-State Intramolecular Proton Transfer in 3-Hydroxyquinolones: Steady-State and Time-Resolved Fluorescence Study Dmytro A. Yushchenko, Volodymyr V. Shvadchak, Andrey S. Klymchenko, Guy Duportail, Vasyl G. Pivovarenko, and Yves Mély pp 8986–8992 DOI: 10.1021/jp071075t Supporting Info

Analysis of the Substituent Effect on the Reactivity Modulation during Self-Protonation Processes in 2-Nitrophenols Jimmy Alexander Morales-Morales, Carlos Frontana, Martha Aguilar-Martínez, José Antonio Bautista-Martínez, Felipe J. González, and Ignacio González pp 8993–9002 DOI: 10.1021/jp0725477

Ion Chemistry in Cold Plasmas of H2 with CH4 and N2 I. Tanarro, V. J. Herrero, A. M. Islyaikin, I. Méndez, F. L. Tabarés, and D. Tafalla pp 9003–9012 DOI: 10.1021/jp073569w

Three-Photon Absorption Cross-Section Enhancement in Two Symmetrical Fluorene-Based Molecules Junhui Liu, Yanli Mao, Mingju Huang, Yuzong Gu, and Weifeng Zhang pp 9013–9018 DOI: 10.1021/jp073711t Supporting Info

Free-Radical-Induced Oxidative and Reductive Degradation of Sulfa Drugs in Water: Absolute Kinetics and Efficiencies of Hydroxyl Radical and Hydrated Electron Reactions Stephen P. Mezyk, Thomas J. Neubauer, William J. Cooper, and Julie R. Peller pp 9019–9024 DOI: 10.1021/jp073990k Supporting Info

Photolysis of 4-Oxo-2-pentenal in the 190−460 nm Region Bin Xiang, Lei Zhu, and Yongxin Tang pp 9025–9033 DOI: 10.1021/jp0739972

Relative Tropospheric Photolysis Rates of HCHO and HCDO Measured at the European Photoreactor Facility Karen L. Feilberg, Matthew S. Johnson, Asan Bacak, Thomas Röckmann, and Claus J. Nielsen pp 9034–9046 DOI: 10.1021/jp070185x Supporting Info

HNO3 Forming Channel of the HO2 + NO Reaction as a Function of Pressure and Temperature in the Ranges of 72−600 Torr and 223−323 K Nadezhda Butkovskaya, Alexandre Kukui, and Georges Le Bras pp 9047–9053 DOI: 10.1021/jp074117m

Characterizing Multiphase Organic/Inorganic/Aqueous Aerosol Droplets Jariya Buajarern, Laura Mitchem, and Jonathan P. Reid pp 9054–9061 DOI: 10.1021/jp074366a

Theory of Time-Resolved Sum-Frequency Generation and Its Applications to Vibrational Dynamics of Water Michitoshi Hayashi, Ying-Jen Shiu, Kuo Kan Liang, Sheng Hsien Lin, and Yuan Ron Shen pp 9062–9069 DOI: 10.1021/jp0708300 Supporting Info

DFT Study of the Glutathione Peroxidase-Like Activity of Phenylselenol Incorporating Solvent-Assisted Proton Exchange Craig A. Bayse pp 9070–9075 DOI: 10.1021/jp072297u

Methylsalicylate: A Rotational Spectroscopy Study Sonia Melandri, Barbara Michela Giuliano, Assimo Maris, Laura B. Favero, Paolo Ottaviani, Biagio Velino, and Walther Caminati pp 9076–9079 DOI: 10.1021/jp0723970 Supporting Info

Quantum Chemical Modeling of Ethene Epoxidation with Hydrogen Peroxide: The Effect of Microsolvation with Water Angelica Lundin, Itai Panas, and Elisabet Ahlberg pp 9080–9086 DOI: 10.1021/jp072960e Supporting Info

A Mechanistic Investigation of Ethylene Oxide Hydrolysis to Ethanediol Angelica Lundin, Itai Panas, and Elisabet Ahlberg pp 9087–9092 DOI: 10.1021/jp073285b

Topological Characteristics of Electron Density Distribution in SSXY → XSSY (X or Y = F, Cl, Br, I) Isomerization Reactions Yanli Zeng, Lingpeng Meng, Xiaoyan Li, and Shijun Zheng pp 9093–9101 DOI: 10.1021/jp073455k Supporting Info

Second Hyperpolarizabilities of Singlet Polycyclic Diphenalenyl Radicals: Effects of the Nature of the Central Heterocyclic Ring and Substitution to Diphenalenyl Rings Masayoshi Nakano, Nozomi Nakagawa, Ryohei Kishi, Suguru Ohta, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Yasushi Morita, Kazuhiro Nakasuji, and Kizashi Yamaguchi pp 9102–9110 DOI: 10.1021/jp0734676 Supporting Info

Electric Field Effects on Aromatic and Aliphatic Hydrocarbons: A Density-Functional Study Dhurba Rai, Harshad Joshi, Anant D. Kulkarni, Shridhar P. Gejji, and Rajeev K. Pathak pp 9111–9121 DOI: 10.1021/jp074051v

Investigation of the Typical Triangular Structure B3 in Boron Chemistry: Insight into Bare All-Boron Clusters Used as Ligands or Building Blocks Li-ming Yang, Jian Wang, Yi-hong Ding, and Chia-chung Sun pp 9122–9129 DOI: 10.1021/jp074645y Supporting Info

Multiphilic Descriptor for Chemical Reactivity and Selectivity J. Padmanabhan, R. Parthasarathi, M. Elango, V. Subramanian, B. S. Krishnamoorthy, S. Gutierrez-Oliva, A. Toro-Labbé, D. R. Roy, and P. K. Chattaraj pp 9130–9138 DOI: 10.1021/jp0718909 Supporting Info

Thermodynamic Studies of Bromine−Iodine Competition in the Formation of NaSnXYZ (X, Y, Z, = Br or I) Complexes Julia Saloni, Szczepan Roszak, Miroslaw Miller, and Jerzy Leszczynski pp 9139–9144 DOI: 10.1021/jp071313k Supporting Info

DFT-Based Studies on the Jahn−Teller Effect in 3d Hexacyanometalates with Orbitally Degenerate Ground States Mihial Atanasov, Peter Comba, Claude A. Daul, and Andreas Hauser pp 9145–9163 DOI: 10.1021/jp0731912 Supporting Info

Theoretical Calculation of the Photodetachment Spectra of XAuY- (X, Y = Cl, Br, and I) Sabyashachi Mishra pp 9164–9168 DOI: 10.1021/jp0736645

Issue 38

Tribute to Sheng Hsien Lin pp 9169–9170 DOI: 10.1021/jp079542u

Autobiography of Sheng Hsien Lin pp 9171–9176 DOI: 10.1021/jp079543m

Curriculum Vitae of Sheng Hsien Lin p 9177 DOI: 10.1021/jp0795457

Students, Postdoctoral Researchers, and Collaborators of Sheng Hsien Lin p 9178 DOI: 10.1021/jp079544e

Publications of Sheng Hsien Lin pp 9179–9200 DOI: 10.1021/jp079546z

Evidence of Rotational Isomerism in 1-Butyl-3-methylimidazolium Halides: A Combined High-Pressure Infrared and Raman Spectroscopic Study Hai-Chou Chang, Jyh-Chiang Jiang, Jong-Chang Su, Chao-Yen Chang, and Sheng Hsien Lin pp 9201–9206 DOI: 10.1021/jp071055r

Theoretical DFT Study of Fragmentation and Association of Heme and Hemin O. P. Charkin, N. M. Klimenko, D. O. Charkin, H.-C. Chang and S.-H. Lin pp 9207–9217 DOI: 10.1021/jp071741q

Ultrafast Hydrogen Bond Strengthening of the Photoexcited Fluorenone in Alcohols for Facilitating the Fluorescence Quenching Guang-Jiu Zhao and Ke-Li Han pp 9218–9223 DOI: 10.1021/jp0719659

Interaction between Human Telomere and a Carbazole Derivative: A Molecular Dynamics Simulation of a Quadruplex Stabilizer and Telomerase Inhibitor Dah-Yen Yang, Ta-Chau Chang, and Sheh-Yi Sheu pp 9224–9232 DOI: 10.1021/jp071963o

A Hexagonal Prismatic Porphyrin Array: Synthesis, STM Detection, and Efficient Energy Hopping in Near-Infrared Region Min-Chul Yoon, Zin Seok Yoon, Sung Cho, and Dongho Kim, Akihiko Takagi, Takuya Matsumoto, and Tomoji Kawai, Takaaki Hori, Xiaobin Peng, Naoki Aratani, and Atsuhiro Osuka pp 9233–9239 DOI: 10.1021/jp0723923 Supporting Info

Unified Interpretation of Exciplex Formation and Marcus Electron Transfer on the Basis of Two-Dimensional Free Energy Surfaces Shigeo Murata and M. Tachiya pp 9240–9248 DOI: 10.1021/jp072387z

First-Principles Determinations and Investigations of the Electronic Absorption and Third-Order Polarizability Spectra of Electron Donor−Acceptor Chromophores Tetraalkylammonium Halide/Carbon Tetrabromide Juan Shen, Wen-Dan Cheng, Dong-Sheng Wu, Shu-Ping Huang, Hui Hu, and Zhi Xie pp 9249–9254 DOI: 10.1021/jp072703+

Theoretical Study on the Singlet Excited State of Pterin and Its Deactivation Pathway Xing Chen, Xuefei Xu, and Zexing Cao pp 9255–9262 DOI: 10.1021/jp0727502

Unraveling Multicomponent Images by Extended Cross Correlation Analysis Bailin Zhang, Shannon Yan, and Kopin Liu pp 9263–9268 DOI: 10.1021/jp072916z

Dynamics of a Multimode System Coupled to Multiple Heat Baths Probed by Two-Dimensional Infrared Spectroscopy Akihito Ishizaki and Yoshitaka Tanimura pp 9269–9276 DOI: 10.1021/jp072880a

Molecular Dynamics Analysis of Interfacial Structures and Sum Frequency Generation Spectra of Aqueous Hydrogen Halide Solutions Tatsuya Ishiyama and Akihiro Morita pp 9277–9285 DOI: 10.1021/jp072997z

A Solution Study on the Local and Global Structure Changes of Cytochrome c: An Unfolding Process Induced by Urea I-Jui Hsu, Ying-Jen Shiu, U-Ser Jeng, Tung-Ho Chen, Yu-Shan Huang, Ying-Huang Lai, Ling-Na Tsai, Ling-Yun Jang, Jyh-Fu Lee, Li-Jiaun Lin, Sheng-Hsien Lin, and Yu Wang pp 9286–9290 DOI: 10.1021/jp073031q

Effects of Donor/Acceptor Strengths on the Multiphoton Absorption: An EOM-CCSD Correction Vector Study Yuanping Yi, Qingxu Li, Lingyun Zhu, and Zhigang Shuai pp 9291–9298 DOI: 10.1021/jp073137l

Ionization of Linear Alcohols by Strong Optical Fields D. Mathur, T. Hatamoto, M. Okunishi, G. Prümper, T. Lischke, K. Shimada, and K. Ueda pp 9299–9306 DOI: 10.1021/jp0731452

The Structure of LNA:DNA Hybrids from Molecular Dynamics Simulations: The Effect of Locked Nucleotides Anela Ivanova and Notker Rösch pp 9307–9319 DOI: 10.1021/jp073198j Supporting Info

Coherent Control of Population Transfer in Rydberg Atoms via Chirped Microwave Pulses Juan J. Carrera and Shih-I Chu pp 9320–9325 DOI: 10.1021/jp073283r

Transient Structures and Kinetics of the Ferrioxalate Redox Reaction Studied by Time-Resolved EXAFS, Optical Spectroscopy, and DFT Jie Chen, Hua Zhang, Ivan V. Tomov, Max Wolfsberg, Xunliang Ding, and Peter M. Rentzepis pp 9326–9335 DOI: 10.1021/jp0733466

Size Effects and Breakdown of the Power-Law Blinking Statistics of CdSe Nanorods Jau Tang pp 9336–9339 DOI: 10.1021/jp073384p

Multiphoton Ion Pair Spectroscopy (MPIPS) with Ultrashort Laser Pulses for the H2 Molecule André D. Bandrauk, Deyana S. Tchitchekova, and Szczepan Chelkowski pp 9340–9346 DOI: 10.1021/jp073580w

Symmetric Double-Well Potential Model and Its Application to Vibronic Spectra: Studies of Inversion Modes of Ammonia and Nitrogen-Vacancy Defect Centers in Diamond Chih-Kai Lin, Huan-Cheng Chang, and S. H. Lin pp 9347–9354 DOI: 10.1021/jp073838i Supporting Info

Insights into Mechanistic Photodissociation of Acetyl Chloride by ab Initio Calculations and Molecular Dynamics Simulations Shi-Lu Chen and Wei-Hai Fang pp 9355–9361 DOI: 10.1021/jp073875+ Supporting Info

Thermodynamical Study of the Thermoelectric Effect for Magnesium Silicide Z. H. Zhu and Chaoyuan Zhu pp 9362–9366 DOI: 10.1021/jp073880d

Femtosecond Spectroscopy of the Primary Charge Separation in Reaction Centers of Chloroflexus aurantiacus with Selective Excitation in the QY and Soret Bands Yueyong Xin, Su Lin, and Robert E. Blankenship pp 9367–9373 DOI: 10.1021/jp073900b

Theoretical Design of an Aromatic Hydrocarbon Rotor Driven by a Circularly Polarized Electric Field Masahiro Yamaki, Kunihito Hoki, Takato Teranishi, Wilfredo Credo Chung, Fabio Pichierri, Hirohiko Kono, and Yuichi Fujimura pp 9374–9378 DOI: 10.1021/jp073953t

Two-photon Excited Fluorescence of Nitrogen-Vacancy Centers in Proton-Irradiated Type Ib Diamond Tse-Luen Wee, Yan-Kai Tzeng, Chau-Chung Han, Huan-Cheng Chang, Wunshain Fann, Jui-Hung Hsu, Kuan-Ming Chen, and Yueh-Chung Yu pp 9379–9386 DOI: 10.1021/jp073938o

Theoretical Investigation on the GaCl3-Catalyzed Ring-Closing Metathesis Reaction of N-2,3-Butadienyl-2-propynyl-1-amine: Three-Membered Ring versus Four-Membered Ring Mechanism Yuanqiang Zhu and Yong Guo, Daiqian Xie pp 9387–9392 DOI: 10.1021/jp073939g Supporting Info

Theoretical Study of Spectroscopic Properties of Dimethoxy-p-Phenylene-Ethynylene Oligomers: Planarization of the Conjugated Backbone Na Li, Ke Jia, Sufan Wang, and Andong Xia pp 9393–9398 DOI: 10.1021/jp074013b

White-Light-Induced Fragmentation of Methane Deepak Mathur, Firoz A. Rajgara, and Aditya K. Dharmadhikari pp 9399–9404 DOI: 10.1021/jp0732458

Experimental and Theoretical Investigation of High-Power Laser Ionization and Dissociation of Methane M. Sharifi, F. Kong, S. L. Chin, H. Mineo, Y. Dyakov, A. M. Mebel, S. D. Chao, M. Hayashi, and S. H. Lin pp 9405–9416 DOI: 10.1021/jp074053f

Theoretical Study of Above-Threshold Dissociation on Diatomic Molecules by Using Nonresonant Intense Laser Pulses Kimikazu Sugimori, Tomoya Ito, Yusuke Takata, Kazuhiro Ichitani, Hidemi Nagao, and Kiyoshi Nishikawa pp 9417–9423 DOI: 10.1021/jp074071x

Direct Measurements of Intersystem Crossing Rates and Triplet Decays of Luminescent Conjugated Oligomers in Solutions Hsin-Liang Chen, Yi-Fang Huang, Chao-Ping Hsu, Tsong-Shin Lim, Li-Chung Kuo, Man-kit. Leung, Teng-Chih Chao, Ken-Tsung Wong, Show-An Chen, and Wunshain Fann pp 9424–9430 DOI: 10.1021/jp0740651

Geometric Dependence of the B3LYP-Predicted Magnetic Shieldings and Chemical Shifts Ying Zhang, Anan Wu, Xin Xu, and Yijing Yan pp 9431–9437 DOI: 10.1021/jp0740503

Theoretical Analyses of the Morphological Development of the Hydrogen Bond Network in Protonated Methanol Clusters Jer-Lai Kuo, Asuka Fujii, and Naohiko Mikami pp 9438–9445 DOI: 10.1021/jp074676t

A New Control Scheme of Multilevel Quantum System Based on Effective Decomposition by Intense CW Lasers M. Sugawara, M. Tamaki, and S. Yabushita pp 9446–9453 DOI: 10.1021/jp073268m

Dynamics of Radiationless Transitions: Effects of Displacement−Distortion−Rotation of Potential Energy Surfaces on Internal Conversion Decay Rate Constants, R. Islampour and M. Miralinaghi pp 9454–9462 DOI: 10.1021/jp073280e

Photodissociation Dynamics of Phenol Chien-Ming Tseng, Yuan T. Lee, Ming-Fu Lin, Chi-Kung Ni, Suet-Yi Liu, Yuan-Pern Lee, Z. F. Xu, and M. C. Lin pp 9463–9470 DOI: 10.1021/jp073282z Supporting Info

Theoretical Study of Very High Spin Organic π-Conjugated Polyradicals Haibo Ma, Chungen Liu, Congjie Zhang, and Yuansheng Jiang pp 9471–9478 DOI: 10.1021/jp073300c

Optical Properties of Oxygen Vacancies in Germanium Oxides: Quantum Chemical Modeling of Photoexcitation and Photoluminescence A. S. Zyubin, A. M. Mebel, and S. H. Lin pp 9479–9485 DOI: 10.1021/jp072314f

Reciprocating Motion on the Nanoscale Yu. A. Makhnovskii, V. M. Rozenbaum, D.-Y. Yang, and S. H. Lin pp 9486–9493 DOI: 10.1021/jp073307u

Effect of Cation Absorption on Ionization/Dissociation of Cycloketone Molecules in a Femtosecond Laser Field Di Wu, Qiaoqiao Wang, Xihui Cheng, Mingxing Jin, Xinyu Li, Zhan Hu, and Dajun Ding pp 9494–9498 DOI: 10.1021/jp073313q

Efficient Simulation of Three-Pulse Photon-Echo Signals with Application to the Determination of Electronic Coupling in a Bacterial Photosynthetic Reaction Center Yuan-Chung Cheng, Hohjai Lee, and Graham R. Fleming pp 9499–9508 DOI: 10.1021/jp0735177

Pressure and Temperature Dependence of H-Atom Tunneling in the Debye Approximation. Barrier Preparation and Media Reorganization L. I. Trakhtenberg and A. A. Fokeyev pp 9509–9515 DOI: 10.1021/jp073258l

A Time-Dependent Quantum Dynamical Study of the H + HBr Reaction Bina Fu and Dong H. Zhang pp 9516–9521 DOI: 10.1021/jp073811z

Role of the Substrate Field Inhomogeneities in Coherent Resonant Raman Scattering A. A. Villaeys and M. Zouari pp 9522–9531 DOI: 10.1021/jp073199b

The Formation of Naphthalene, Azulene, and Fulvalene from Cyclic C5 Species in Combustion: An Ab Initio/RRKM Study of 9-H-Fulvalenyl (C5H5−C5H4) Radical Rearrangements V. V. Kislov and A. M. Mebel pp 9532–9543 DOI: 10.1021/jp0732099 Supporting Info

External Electric Field Effects on Absorption, Fluorescence, and Phosphorescence Spectra of Diphenylpolyynes in a Polymer Film Md. Wahadoszamen, Tatsuo Hamada, Toshifumi Iimori, Takakazu Nakabayashi, and Nobuhiro Ohta pp 9544–9552 DOI: 10.1021/jp073812r

Energy Gap Law of Electron Transfer in Nonpolar Solvents M. Tachiya and Kazuhiko Seki pp 9553–9559 DOI: 10.1021/jp073930e

Adiabatic Passage in a Three-State System with Non-Markovian Relaxation: The Role of Excited-State Absorption and Two-Exciton Processes B. D. Fainberg and V. A. Gorbunov pp 9560–9569 DOI: 10.1021/jp0728611

Stochastic Fluctuations and Chiral Symmetry Breaking: Exact Solution of Lente Model Jiushu Shao and Lan Liu pp 9570–9572 DOI: 10.1021/jp0739364

Dynamics of Electronic States and Spin−Flip for Photodissociation of Dihalogens in Matrices: Experiment and Semiclassical Surface-Hopping and Quantum Model Simulations for F2 and ClF in Solid Ar M. Bargheer, A. Cohen, R. B. Gerber, M. Gühr, M. V. Korolkov, J. Manz, M. Y. Niv, M. Schröder, and N. Schwentner pp 9573–9585 DOI: 10.1021/jp071771t

Comparative Performance of Exchange and Correlation Density Functionals in Determining Intermolecular Interaction Potentials of the Methane Dimer Sheng D. Chao and Arvin Huang-Te Li pp 9586–9590 DOI: 10.1021/jp074052n

Photodissociation of 1,3,5-Triazine: An Ab Initio and RRKM Study Y. A. Dyakov, A. M. Mebel, S. H. Lin, Y. T. Lee, and C.-K. Ni pp 9591–9599 DOI: 10.1021/jp0740649 Supporting Info

The Reactions of O(3P) with Terminal Alkenes: The H2CO Channel via 3,2 H-Atom Shift Hongmei Su, Shaolei Zhao, Kunhui Liu, and Tiancheng Xiang pp 9600–9605 DOI: 10.1021/jp073993x

Multichannel Reaction of C2Cl3 + O2 Studied by Time-Resolved Fourier Transform Infrared Emission Spectroscopy Tiancheng Xiang, Kunhui Liu, Shaolei Zhao, Hongmei Su, Fanao Kong, and Baoshan Wang pp 9606–9612 DOI: 10.1021/jp074058c

Theoretical Investigation of Carrier Envelope Phase Dependence of All-Optical Poling with the Third- and Higher-Order Nonlinear Processes Takashi Taneichi and Takayoshi Kobayashi pp 9613–9617 DOI: 10.1021/jp074158i

The Quantum Solvation, Adiabatic versus Nonadiabatic, and Markovian versus Non-Markovian Nature of Electron-Transfer Rate Processes Rui-Xue Xu, Ying Chen, Ping Cui, Hong-Wei Ke, and YiJing Yan pp 9618–9626 DOI: 10.1021/jp074164e

Polarization Selectivity of Third-Order and Fifth-Order Raman Spectroscopies in Liquids and Solids Jianlan Wu and Jianshu Cao, John T. Fourkas pp 9627–9631 DOI: 10.1021/jp074716t

Quantum State-Resolved Collision Relaxation of Highly Vibrationally Excited SO2 Min Zhang, Hai-Lung Dai pp 9632–9639 DOI: 10.1021/jp075142v

Issue 39

On the Mechanism of Electron-Capture-Induced Dissociation of Peptide Dications from 15N-Labeling and Crown-Ether Complexation Anne I. S. Holm, Preben Hvelplund, Umesh Kadhane, Mikkel Koefoed Larsen, Bo Liu, Steen Brøndsted Nielsen, Subhasis Panja, Jan Mondrup Pedersen, Troels Skrydstrup, Kristian Støchkel, Evan R. Williams, and Esben S. Worm pp 9641–9643 DOI: 10.1021/jp075943y Supporting Info

Mass Spectrometry and Photoelectron Spectroscopy of Tetracene Cluster Anions, (Tetracene) (n = 1−100): Evidence for the Highly Localized Nature of Polarization in a Cluster Analogue of Oligoacene Crystals Masaaki Mitsui, Naoto Ando, and Atsushi Nakajima pp 9644–9648 DOI: 10.1021/jp076134h

Imidazole-Based Excited-State Intramolecular Proton-Transfer (ESIPT) Materials: Observation of Thermally Activated Delayed Fluorescence (TDF) Sanghyuk Park, Oh-Hoon Kwon, Young-Shin Lee, Du-Jeon Jang, and Soo Young Park pp 9649–9653 DOI: 10.1021/jp072212p Supporting Info

Role of the C−H Stretch Mode Excitation in the Dynamics of the Cl + CHD3 Reaction: A Quasi-classical Trajectory Calculation J. Espinosa-García pp 9654–9661 DOI: 10.1021/jp073549u

Photoinduced Formation of N2 Molecules in Ammonium Compounds Emad F. Aziz, Johan Gråsjö, Johan Forsberg, Egil Andersson, Johan Söderström, Laurent Duda, Wenhua Zhang, Jinglong Yang, Stefan Eisebitt, Christel Bergström, Yi Luo, Joseph Nordgren, Wolfgang Eberhardt, and Jan-Erik Rubensson pp 9662–9669 DOI: 10.1021/jp073620w

Gas-Phase Reactions and Rearrangements of Alkyl Esters with H3O+, NO+, and O2•+: A Selected Ion Flow Tube Study Gregory J. Francis, Daniel B. Milligan, and Murray J. McEwan pp 9670–9679 DOI: 10.1021/jp0731304

Terahertz Vibration−Rotation−Tunneling Spectroscopy of the Ammonia Dimer. II. A−E States of an Out-of-Plane Vibration and an In-Plane Vibration Wei Lin, Jia-xiang Han, Lynelle K. Takahashi, Jennifer G. Loeser, and Richard J. Saykally pp 9680–9687 DOI: 10.1021/jp0725836

Theoretical Study of the Electronic and Optical Properties of Photochromic Dithienylethene Derivatives Connected to Small Gold Clusters Aurélie Perrier, François Maurel, and Jean Aubard pp 9688–9698 DOI: 10.1021/jp073436a Supporting Info

Unpaired and σ Bond Electrons as H, Cl, and Li Bond Acceptors: An Anomalous One-Electron Blue-Shifting Chlorine Bond B. Raghavendra and E. Arunan pp 9699–9706 DOI: 10.1021/jp073667h

Fluorosulfonic Acid and Chlorosulfonic Acid: Possible Candidates for OH-Stretching Overtone-Induced Photodissociation Joseph R. Lane, Henrik G. Kjaergaard pp 9707–9713 DOI: 10.1021/jp074436d Supporting Info

DNA Oligonucleotide−cis-Platin Binding: Ab Initio Interpretation of the Vibrational Spectra Valery Andrushchenko, Hal Wieser, and Petr Bouř pp 9714–9723 DOI: 10.1021/jp074572i

Effects of the 3- and 4-Methoxy and Acetamide Substituents and Solvent Environment on the Electronic Properties of N-Substituted 1,8-Naphthalimide Derivatives J. L. Gu. Coronado, E. Martín, L. A. Montero, J. L. G. Fierro, and J. M. García de la Vega pp 9724–9732 DOI: 10.1021/jp075336a Supporting Info

Probing the Intramolecular Hydrogen Bond of 2-(2-Hydroxyphenyl)benzotriazoles in Polar Environment: A Photophysical Study of UV Absorber Efficiency Anja P. Fluegge, Frank Waiblinger, Martin Stein, Juergen Keck, Horst E. A. Kramer, Peter Fischer, Mervin G. Wood, Anthony D. DeBellis, Ramanathan Ravichandran, and David Leppard pp 9733–9744 DOI: 10.1021/jp0721189

Thermochemistry and Infrared Spectroscopy of Neutral and Cationic Iron−Polycyclic Aromatic Hydrocarbon Complexes of Astrophysical Interest: Fundamental Density Functional Theory Studies Aude Simon and Christine Joblin pp 9745–9755 DOI: 10.1021/jp072506a Supporting Info

Effects of Protonation on the Spectroscopic Properties of Tetrapyridoacridine (TPAC) Mono- and Dinuclear Ru(II) Complexes in Their Ground and 3MLCT Excited States Leslie Herman, Benjamin Elias, Frédéric Pierard, Cécile Moucheron, and Andrée Kirsch-De Mesmaeker pp 9756–9763 DOI: 10.1021/jp072782p

Observation of the 71Πg State of Na2 by Optical−Optical Double Resonance Spectroscopy Chanchal Chaudhuri, Ray-Yuan Chang, Wei-Xiang Chen, Wei-Chia Fang, Jun-Ping Cheng, Thou-Jen Whang, and Chin-Chun Tsai pp 9764–9768 DOI: 10.1021/jp073002f Supporting Info

Kinetic Approach for the Study of Noncovalent Interaction between [Ru(NH3)5pz]2+ and Gold Nanoparticles E. Grueso, D. Alcantara, J. Martinez, M. Mancera, S. Penades, F. Sanchez, and R. Pradogotor pp 9769–9774 DOI: 10.1021/jp073577c

Matrix Isolation Infrared Spectroscopic and Theoretical Study of Dinuclear Chromium Oxide Clusters: Cr2On (n = 2, 4, 6) in Solid Argon QingQing Zhang, Yanying Zhao, Yu Gong, and Mingfei Zhou pp 9775–9780 DOI: 10.1021/jp073599z

Intramolecular Triplet Energy Transfer via Higher Triplet Excited State during Stepwise Two-Color Two-Laser Irradiation Yosuke Oseki, Mamoru Fujitsuka, Masanori Sakamoto, and Tetsuro Majima pp 9781–9788 DOI: 10.1021/jp074062o Supporting Info

Atmospheric Chemistry of the Z and E Isomers of CF3CF=CHF; Kinetics, Mechanisms, and Products of Gas-Phase Reactions with Cl Atoms, OH Radicals, and O3 M. D. Hurley, J. C. Ball, and T. J. Wallington pp 9789–9795 DOI: 10.1021/jp0753530

Secondary Organic Aerosol Formation during the Photooxidation of Toluene: NOx Dependence of Chemical Composition Kei Sato, Shiro Hatakeyama, and Takashi Imamura pp 9796–9808 DOI: 10.1021/jp071419f

Direct Experimental Evidence for a Heterogeneous Reaction of Ozone with Bromide at the Air−Aqueous Interface Daniel Clifford and D. J. Donaldson pp 9809–9814 DOI: 10.1021/jp074315d

Simplified Reference Wave Functions for Multireference Perturbation Theory David Robinson and Joseph J. W. McDouall pp 9815–9822 DOI: 10.1021/jp071641k

On the Bonding of First-Row Transition Metal Cations to Guanine and Adenine Nucleobases M. Noguera, V. Branchadell, E. Constantino, R. Ríos-Font, M. Sodupe, and L. Rodríguez-Santiago pp 9823–9829 DOI: 10.1021/jp073858k

Energy Screening for the Incremental Scheme: Application to Intermolecular Interactions Joachim Friedrich, Michael Hanrath, and Michael Dolg pp 9830–9837 DOI: 10.1021/jp072256y

Discovery of Singlet Diradicals: Theoretical Study on the Cage Species C14N12−H6 and Its Six Derivatives Hongwei Zhou, Ning-Bew Wong, Kai-Chung Lau, Anmin Tian, and Wai-Kee Li pp 9838–9847 DOI: 10.1021/jp072460l Supporting Info

Hydration Behavior of Alkyl Amines and Their Corresponding Protonated Forms. 1. Ammonia and Methylamine Holger Hesske and Karsten Gloe pp 9848–9853 DOI: 10.1021/jp073154a

Temperature-Induced Reversal of Proton Tautomerism: Role of Hydrogen Bonding and Aggregation in 7-Hydroxyquinolines Masatoshi Miura, Jun Harada, and Keiichiro Ogawa pp 9854–9858 DOI: 10.1021/jp073909d Supporting Info

Zero-Flux Surfaces of the Electrostatic Potential: The Border of Influence Zones of Nucleophilic and Electrophilic Sites in Crystalline Environment Ignasi Mata, Elies Molins, and Enrique Espinosa pp 9859–9870 DOI: 10.1021/jp074032l

Microcanonical Transition State Theory for Activated Gas−Surface Reaction Dynamics: Application to H2/Cu(111) with Rotation as a Spectator Heather L. Abbott and Ian Harrison pp 9871–9883 DOI: 10.1021/jp074038a

Probing the Influence of Solvent Effects on the Conformational Behavior of 1,3-Diazacyclohexane Systems Ajeet Singh and Bishwajit Ganguly pp 9884–9889 DOI: 10.1021/jp074146x Supporting Info

How to Model Solvent Effects on Molecular Properties Using Quantum Chemistry? Insights from Polarizable Discrete or Continuum Solvation Models Jacob Kongsted, Benedetta Mennucci pp 9890–9900 DOI: 10.1021/jp074343w

Theoretical and Spectroscopic Study of 2-Substituted Indan-1,3-diones: A Coherent Picture of the Tautomeric Equilibrium Silvia Angelova, Venelin Enchev, Kalina Kostova, Marin Rogojerov, and Galya Ivanova pp 9901–9913 DOI: 10.1021/jp074449r

Ab Initio Investigation on the Second-Order Nonlinear Optical Responses in Keto−Enol Equilibria of Salicylideneanilines Maxime Guillaume and Benoît Champagne, Nadezhda Markova and Venelin Enchev, Frédéric Castet pp 9914–9923 DOI: 10.1021/jp074567e

HCP and H3C−CP as Proton Acceptors in Protonated Complexes Containing Two Phosphorus Bases: Structures, Binding Energies, and Spin−Spin Coupling Constants Ibon Alkorta, José Elguero, and Janet E. Del Bene pp 9924–9930 DOI: 10.1021/jp073519r Supporting Info

Ca, Cd, Zn, and Their Ions Interacting with Cytosine: A Theoretical Study Marco-Vinicio Vázquez and Ana Martínez pp 9931–9939 DOI: 10.1021/jp068577b Supporting Info

Structure and Infrared Spectroscopy of Group 6 Transition-Metal Carbonyls in the Gas Phase: DFT Studies on M(CO)n (M = Cr, Mo, and W; n = 6, 5, 4, and 3) Yo-ichi Ishikawa and Kenta Kawakami pp 9940–9944 DOI: 10.1021/jp071509k

Ab Initio Study of Molecular Properties and Decomposition Products of 1-Azidoalkynes - A Challenge for Experimentalists Eric Prochnow, Alexander A. Auer, and Klaus Banert pp 9945–9951 DOI: 10.1021/jp072566g

Gas-Phase Structure, Rotational Barrier, and Vibrational Properties of Methyl Methanethiosulfonate, CH3SO2SCH3: An Experimental and Computational Study María E. Tuttolomondo, Amparo Navarro, Tomás Peña Ruiz, Eduardo L. Varetti, Stuart A. Hayes, Derek A. Wann, Heather E. Robertson, David W. H. Rankin, and Aida Ben Altabef pp 9952–9960 DOI: 10.1021/jp073611n Supporting Info

Density Functional Theory Study of the Platinum-Catalyzed Cyclopropanation Reaction with Olefin Zhiyuan Geng, Penji Yan, Yongcheng Wang, Xiaoqiang Yao, Yanxia Han, and Junxi Liang pp 9961–9968 DOI: 10.1021/jp0732211 Supporting Info

Mixed-Valence Polyoxometalates: Spin-Coupling and Electron Distribution in the Decawolframate Anion Reduced by Two Electrons Juan M. Clemente-Juan, Eugenio Coronado, Alejandro Gaita-Ariño, and Nicolas Suaud pp 9969–9977 DOI: 10.1021/jp073433y

Computation of pKa Values of Substituted Aniline Radical Cations in Dimethylsulfoxide Solution Ao Yu, Yuanhai Liu, Zucheng Li, and Jin-Pei Cheng pp 9978–9987 DOI: 10.1021/jp072456+ Supporting Info

Is Nucleus-Independent Chemical Shift Scan a Reliable Aromaticity Index for Planar Heteroatomic Ring Systems? Prasenjit Seal and Swapan Chakrabarti pp 9988–9994 DOI: 10.1021/jp074440p Supporting Info

Rate Constants of Hydroperoxyl Radical Addition to Cyclic Nitrones: A DFT Study Frederick A. Villamena, John K. Merle, Christopher M. Hadad, and Jay L. Zweier pp 9995–10001 DOI: 10.1021/jp073615s Supporting Info

All-Electron First Principles Calculations of the Ground and Some Low-Lying Excited States of BaI Evangelos Miliordos, Aristotle Papakondylis, Athanasios A. Tsekouras, and Aristides Mavridis pp 10002–10009 DOI: 10.1021/jp0745788

A Theoretical Study of Large Planar [N]Phenylenes Jerome M. Schulman and Raymond L. Disch pp 10010–10014 DOI: 10.1021/jp074454v

Additions and Corrections to page 7256 pp 10015 DOI: 10.1021/jp079552v

Issue 40

Removing Electrons Can Increase the Electron Density: A Computational Study of Negative Fukui Functions Junia Melin, Paul W. Ayers, and Joseph Vincent Ortiz pp 10017–10019 DOI: 10.1021/jp075573d

The CN Stretching Band of Aliphatic Thiocyanate is Sensitive to Solvent Dynamics and Specific Solvation Mark G. Maienschein-Cline and Casey H. Londergan pp 10020–10025 DOI: 10.1021/jp0761158 Supporting Info

Kinetic Study of Heterogeneous Reaction of Deliquesced NaCl Particles with Gaseous HNO3 Using Particle-on-Substrate Stagnation Flow Reactor Approach Y. Liu, J. P. Cain, H. Wang, and A. Laskin pp 10026–10043 DOI: 10.1021/jp072005p Supporting Info

Effect of Pressure and Solvent on Raman Spectra of All-trans-β-Carotene Wei-Long Liu, Zhi-Ren Zheng, Rui-Bin Zhu, Zhi-Guo Liu, Da-Peng Xu, Hua-Min Yu, Wen-Zhi Wu, Ai-Hua Li, Yan-Qiang Yang, and Wen-Hui Su pp 10044–10049 DOI: 10.1021/jp074048b

Carbon Dioxide Evolution in a Belousov−Zhabotinsky Type Oscillating Reaction with Acetonedicarboxylic Acid Peter Ševík, Daniel Mišicák, and L'ubica Adamíková pp 10050–10054 DOI: 10.1021/jp072465i

Vibrational Spectra and Structure of CH3Cl:(H2O)2 and CH3Cl:(D2O)2 Complexes. IR Matrix Isolation and ab Initio Calculations Nadia Dozova, Lahouari Krim, M. Esmaï l Alikhani, and Nelly Lacome pp 10055–10061 DOI: 10.1021/jp074028+

Quenching of I(2P1/2) by NO2, N2O4, and N2O Md. Humayun Kabir, Valeriy N. Azyazov, and Michael C. Heaven pp 10062–10067 DOI: 10.1021/jp0741511

Ab Initio, Density Functional Theory, and Continuum Solvation Model Prediction of the Product Ratio in the SN2 Reaction of NO2- with CH3CH2Cl and CH3CH2Br in DMSO Solution Eduard Westphal and Josefredo R. Pliego, Jr pp 10068–10074 DOI: 10.1021/jp074842x

Vacuum Ultraviolet (VUV) Photoionization of Small Water Clusters Leonid Belau, Kevin R. Wilson, Stephen R. Leone, and Musahid Ahmed pp 10075–10083 DOI: 10.1021/jp075263v Supporting Info

2-Amino-4-nitroaniline, a Known Compound with Unexpected Properties Tsonko Kolev, Bojidarka B. Koleva, Michael Spiteller, Heike Mayer-Figge, and William S. Sheldrick pp 10084–10089 DOI: 10.1021/jp068761x Supporting Info

Secondary Kinetic Isotope Effect on the Photoenolization of Triplet O-Methylanthrones. A Microcanonical Transition State Theory Calculation Miquel Moreno and José M. Lluch pp 10090–10097 DOI: 10.1021/jp0730040

Mechanism for the Degradation of Erythromycin A and Erythromycin A 2‘-Ethyl Succinate in Acidic Aqueous Solution Abdolreza Hassanzadeh, Jill Barber, Gareth A. Morris, and Peter A. Gorry pp 10098–10104 DOI: 10.1021/jp073030y Supporting Info

Experimental and Theoretical Study of Substituent Effects of Iodonitrobenzenes Li Yao, Lin Du, Maofa Ge, Chunping Ma, and Dianxun Wang pp 10105–10110 DOI: 10.1021/jp073605r

Femtosecond IR Spectroscopy of Peroxycarbonate Photodecomposition: S1-Lifetime Determines Decarboxylation Rate Christian Reichardt, Jörg Schroeder, and Dirk Schwarzer pp 10111–10118 DOI: 10.1021/jp0742968

Structural Correlations in Liquid Water: A New Interpretation of IR Spectroscopy Diedrich A. Schmidt, Kazushi Miki pp 10119–10122 DOI: 10.1021/jp074737n

Experimental and Theoretical Charge Density Distribution in Two Ternary Cobalt(III) Complexes of Aromatic Amino Acids Jacob Overgaard, Mark P. Waller, Ross Piltz, James A. Platts, Paul Emseis, Peter Leverett, Peter A. Williams, and David E. Hibbs pp 10123–10133 DOI: 10.1021/jp068621n Supporting Info

Mechanism of Electron and Hole Localization in Poly(dimethylsilane) Radical Ions Hiroto Tachikawa pp 10134–10138 DOI: 10.1021/jp072630u Supporting Info

Theoretical Studies of Conjugation Effects on Excited State Intramolecular Hydrogen-Atom Transfer Reactions in Model Systems Carlos R. Baiz and Barry D. Dunietz pp 10139–10143 DOI: 10.1021/jp074290i

Noble Gas Anions: A Theoretical Investigation of FNgBN- (Ng = He−Xe) Paola Antoniotti, Stefano Borocci, Nicoletta Bronzolino, Patrizio Cecchi, and Felice Grandinetti pp 10144–10151 DOI: 10.1021/jp0743673

Facile SN2 Reaction in Protic Solvent: Quantum Chemical Analysis Young-Ho Oh, Doo-Sik Ahn, Sang-Yoon Chung, Jeong-Hwan Jeon, Sung-Woo Park, Seung Jun Oh, Dong Wook Kim, Hee Seup Kil, Dae Yoon Chi, and Sungyul Lee pp 10152–10161 DOI: 10.1021/jp0743929 Supporting Info

Optimized Geometry of the Cluster Gd2O3 and Proposed Antiferromagnetic Alignment of f-Electron Magnetic Moment A. Ayuela, N. H. March, and D. J. Klein pp 10162–10165 DOI: 10.1021/jp0745790

Cooperativity between OH···O and CH···O Hydrogen Bonds Involving Dimethyl Sulfoxide−H2O−H2O Complex Qingzhong Li, Xiulin An, Baoan Gong, and Jianbo Cheng pp 10166–10169 DOI: 10.1021/jp074631s Supporting Info

Interface and Molecular Electronic Structure vs Tunneling Characteristics of CH3- and CF3-Terminated Thiol Monolayers on Au(111) Qiang Sun and Annabella Selloni: p 10170 DOI: 10.1021/jp0766297

Issue 41

The Short Story of My Life and My Career in Quantum Propagation pp 10171–10175 DOI: 10.1021/jp079540+

Curriculum Vitae of Robert E. Wyatt p 10176 DOI: 10.1021/jp0795513

Students, Postdoctoral Researchers, and Senior Collaborators of Robert E. Wyatt p 10177 DOI: 10.1021/jp079539a

Scientific Publications of Robert E. Wyatt pp 10178–10185 DOI: 10.1021/jp0795412

On the Importance of the Classically Forbidden Region in Calculations of the Relaxation Rate for High-Frequency Vibrations: A Model Calculation Michael F. Herman and Feng Ding pp 10186–10190 DOI: 10.1021/jp072035s

HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States Vinícius C. Mota and António J.C. Varandas pp 10191–10195 DOI: 10.1021/jp070267l

Generalization of Classical Mechanics for Nuclear Motions on Nonadiabatically Coupled Potential Energy Surfaces in Chemical Reactions Kazuo Takatsuka pp 10196–10204 DOI: 10.1021/jp072233j

Dissociative Double Ionization of CO2: Dynamics, Energy Levels, and Lifetime Vandana Sharma, B. Bapat, Jagannath Mondal, M. Hochlaf, Kousik Giri, and N. Sathyamurthy pp 10205–10211 DOI: 10.1021/jp070257k

Photoinduced Vibrational Coherence Transfer in Molecular Dimers Dmitri S. Kilin, Oleg V. Prezhdo, and Michael Schreiber pp 10212–10219 DOI: 10.1021/jp0709050

Vibrational Levels of Ar4: New Odd-Parity Bosonic States Xiao-Gang Wang and Tucker Carrington, Jr. pp 10220–10225 DOI: 10.1021/jp070932q

Quantum Trajectories from a Discrete−Variable Representation Method María Fernanda González, Xavier Giménez, Javier González-Aguilar, and Josep Maria Bofill pp 10226–10233 DOI: 10.1021/jp072237o

Analysis of Barrier Scattering with Real and Complex Quantum Trajectories Brad A. Rowland and Robert E. Wyatt pp 10234–10250 DOI: 10.1021/jp072419i

Stabilization of Quantum Energy Flows within the Approximate Quantum Trajectory Approach Sophya Garashchuk and Vitaly Rassolov pp 10251–10255 DOI: 10.1021/jp072509n

Independent Trajectory Implementation of the Semiclassical Liouville Method: Application to Multidimensional Reaction Dynamics Eduardo Roman and Craig C. Martens pp 10256–10262 DOI: 10.1021/jp072629v

Reduced-Order Modeling, Error Estimation, and the Role of the Start-Vector: The Recursive Residue Generation Method Revisited Hans O. Karlsson pp 10263–10268 DOI: 10.1021/jp072647c

A Hybrid Hydrodynamic−Liouvillian Approach to Mixed Quantum−Classical Dynamics: Application to Tunneling in a Double Well Keith H. Hughes and Steven M. Parry, Gérard Parlant, Irene Burghardt pp 10269–10283 DOI: 10.1021/jp072642f

Solid−Solid Structural Transformations in Lennard-Jones Clusters: Accurate Simulations versus the Harmonic Superposition Approximation Vladimir A. Sharapov and Vladimir A. Mandelshtam pp 10284–10291 DOI: 10.1021/jp072929c

Representing and Selecting Vibrational Angular Momentum States for Quasiclassical Trajectory Chemical Dynamics Simulations Upakarasamy Lourderaj, Emilio Martínez-Núñez, and William L. Hase pp 10292–10301 DOI: 10.1021/jp073317v

Nearside−Farside and Local Angular Momentum Analyses of Time-Independent Scattering Amplitudes for the H + D2 (vi = 0, ji = 0) → HD (vf = 3, jf = 0) + D Reaction P. D. D. Monks, J. N. L. Connor, and S. C. Althorpe pp 10302–10312 DOI: 10.1021/jp073334k

Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged Vibrational Spectra Including Critical Nuclear Quantum Effects Isaiah Sumner and Srinivasan S. Iyengar pp 10313–10324 DOI: 10.1021/jp074522d

Quantum Dynamics with Bohmian Trajectories D.-A. Deckert and D. Dürr, P. Pickl pp 10325–10330 DOI: 10.1021/jp0711996

Thermochemistry and Accurate Quantum Reaction Rate Calculations for H2/HD/D2 + CH3 Gunnar Nyman, Rob van Harrevelt, and Uwe Manthe pp 10331–10337 DOI: 10.1021/jp071892t

Langevin Dynamics Simulations of the Diffusion of Molecular Knots in Tensioned Polymer Chains Lei Huang and Dmitrii E. Makarov pp 10338–10344 DOI: 10.1021/jp071940+ Supporting Info

Thermodynamics of Atomic Clusters Using Variational Quantum Hydrodynamics Sean W. Derrickson and Eric R. Bittner pp 10345–10352 DOI: 10.1021/jp0722657

Analysis of the HO2 Vibrational Spectrum on an Accurate Ab Initio Potential Energy Surface Chuanxiu Xu, Bin Jiang, and Daiqian Xie, Stavros C. Farantos, Shi Ying Lin and Hua Guo pp 10353–10361 DOI: 10.1021/jp072319c

The Shape of the Potential Energy Surface and the Thermal Rate Coefficients of the N + N2 Reaction E. Garcia and A. Saracibar, A. Laganà and D. Skouteris pp 10362–10368 DOI: 10.1021/jp072345a

Quantum Dynamical Simulation of Electron-Transfer Reactions in an Anharmonic Environment Haobin Wang, Michael Thoss pp 10369–10375 DOI: 10.1021/jp072367x

Phase Space Analysis of Formaldehyde Dissociation Branching and Comparison with Quasiclassical Trajectory Calculations John D. Farnum and Joel M. Bowman pp 10376–10380 DOI: 10.1021/jp072617+

Effects of Microsolvation on the Adenine−Uracil Base Pair and Its Radical Anion: Adenine−Uracil Mono- and Dihydrates Sunghwan Kim and Henry F. Schaefer, III pp 10381–10389 DOI: 10.1021/jp072727g Supporting Info

Scaled Density Functional Theory Correlation Functionals Mohammed M. Ghouri, Saurabh Singh, and B. Ramachandran pp 10390–10399 DOI: 10.1021/jp0728353 Supporting Info

Reconciling Semiclassical and Bohmian Mechanics: IV. Multisurface Dynamics Bill Poirier, Gérard Parlant pp 10400–10408 DOI: 10.1021/jp0731349

Why Are Some ML2 Molecules (M = Ca, Sr, Ba; L = H, F, Cl, Br) Bent while Others are Linear? Implications of the Pseudo Jahn−Teller Effect Pablo Garcia-Fernandez, Isaac B. Bersuker, and James E. Boggs pp 10409–10415 DOI: 10.1021/jp073207o Supporting Info

Unified Derivation of Bohmian Methods and the Incorporation of Interference Effects Yair Goldfarb, Jeremy Schiff, and David J. Tannor pp 10416–10421 DOI: 10.1021/jp0732864

Atomic Correlation Energy from the Electron Density at the Nucleus Shubin Liu and Robert G. Parr pp 10422–10425 DOI: 10.1021/jp073322z

Variational Calculation of Specific, Highly Excited Vibrational States in DFCO: Comparison with Experimental Data Christophe Iung and Gauthier Pasin pp 10426–10433 DOI: 10.1021/jp0734272

Issue 42

Modulation of Excited-State Intramolecular Proton Transfer by Viscosity in Protic Media Dmytro A. Yushchenko, Volodymyr V. Shvadchak, Andrey S. Klymchenko, Guy Duportail, Vasyl G. Pivovarenko, and Yves Mély pp 10435–10438 DOI: 10.1021/jp074726u

General Performance of Density Functionals Sérgio Filipe Sousa, Pedro Alexandrino Fernandes, and Maria João Ramos pp 10439–10452 DOI: 10.1021/jp0734474

Time-Resolved Molecular Beam Mass Spectrometry of the Initial Stage of Particle Formation in an Ar/He/C2H2 Plasma J. Benedikt, A. Consoli, M. Schulze, and A. von Keudell pp 10453–10459 DOI: 10.1021/jp072892w

Solvent and Solvent Isotope Effects on the Vibrational Cooling Dynamics of a DNA Base Derivative Chris T. Middleton, Boiko Cohen, and Bern Kohler pp 10460–10467 DOI: 10.1021/jp0740595 Supporting Info

Simulations of the Absorption and Fluorescence of Indole in Aqueous Solution and at a Nonpolar/Polar Interface Anders Öhrn and Gunnar Karlström pp 10468–10477 DOI: 10.1021/jp0744477

Signature OH Absorption Spectrum from Cluster Models of Solvation: A Solvent-to-Solute Charge Transfer State Ming-Kang Tsai, Karol Kowalski, Marat Valiev, and Michel Dupuis pp 10478–10482 DOI: 10.1021/jp074617f Supporting Info

Study of Acyl Group Migration by Femtosecond Transient Absorption Spectroscopy and Computational Chemistry Elena A. Pritchina, Nina P. Gritsan, Gotard T. Burdzinski, and Matthew S. Platz pp 10483–10489 DOI: 10.1021/jp073707h Supporting Info

Intersystem Crossing Processes in Nonplanar Aromatic Heterocyclic Molecules Karin Schmidt, Sergio Brovelli, Veaceslav Coropceanu, David Beljonne, Jérôme Cornil, Cristina Bazzini, Tullio Caronna, Riccardo Tubino, Francesco Meinardi, Zhigang Shuai, and Jean-Luc Brédas pp 10490–10499 DOI: 10.1021/jp075248q Supporting Info

Dibenzo[a,c]phenazine: A Polarity-Insensitive Hydrogen-Bonding Probe Debarati Dey, Adity Bose, Dhananjay Bhattacharyya, Samita Basu, Shyam Sundar Maity, and Sanjib Ghosh pp 10500–10506 DOI: 10.1021/jp0731811

Structural and Optical Isomers of Nonamethoxy Cyclotriveratrylene: Separation and Physical Characterization Zeev Luz, Raphy Poupko, Ellen J. Wachtel, Hailin Zheng, Noga Friedman, Xiaolin Cao, Teresa B. Freedman, Laurence A. Nafie, and Herbert Zimmermann pp 10507–10516 DOI: 10.1021/jp073329g

Pump-Degenerate Four Wave Mixing as a Technique for Analyzing Structural and Electronic Evolution: Multidimensional Time-Resolved Dynamics near a Conical Intersection Jürgen Hauer, Tiago Buckup, and Marcus Motzkus pp 10517–10529 DOI: 10.1021/jp073727j

Direct Characterization of Hydrogen Peroxide Bleached Thermomechanical Pulp Using Spectroscopic Methods Adam Wójciak, Henryk Kasprzyk, Igor Khmelinskii, Alina Krawczyk, Anabela S. Oliveira, Luis F. V. Ferreira, A. Wesełucha-Birczyńska, and Marek Sikorski pp 10530–10536 DOI: 10.1021/jp074169b

Gas-Phase Spectroscopy of Protonated 3-OH Kynurenine and Argpyrimidine. Comparison of Experimental Results to Theoretical Modeling Line Kessel, Iben B. Nielsen, Anastasia V. Bochenkova, Ksenia B. Bravaya, and Lars H. Andersen pp 10537–10543 DOI: 10.1021/jp074441h

Temperature Dependence of Solvation Dynamics of Probe Molecules in Methanol-Doped Ice and in Liquid Ethanol Anna Uritski and Dan Huppert pp 10544–10551 DOI: 10.1021/jp0747454

Formamide Dimers: A Computational and Matrix Isolation Study Artur Mardyukov, Elsa Sánchez-Garcia, Pawel Rodziewicz, Nikos L. Doltsinis, and Wolfram Sander pp 10552–10561 DOI: 10.1021/jp074927y Supporting Info

Electronic Spectroscopy of an Isolated Halocarbocation: The Iodomethyl Cation CH2I+ and Its Deuterated Isotopomers Chong Tao, Calvin Mukarakate, Yulia Mishchenko, Danielle Brusse, and Scott A. Reid pp 10562–10566 DOI: 10.1021/jp0749322

Pulsed Field Ionization Electron Spectroscopy and Molecular Structure of Aluminum Uracil Serge A. Krasnokutski and Dong-Sheng Yang pp 10567–10573 DOI: 10.1021/jp074933u

Electron Transfer from Axial Ligand to S1- and S2-Excited Phosphorus Tetraphenylporphyrin Mamoru Fujitsuka, Dae Won Cho, Sachiko Tojo, Azusa Inoue, Tsutomu Shiragami, Masahide Yasuda, and Tetsuro Majima pp 10574–10579 DOI: 10.1021/jp076303y Supporting Info

Energetics and Dynamics of the Fragmentation Reactions of Protonated Peptides Containing Methionine Sulfoxide or Aspartic Acid via Energy- and Time-Resolved Surface Induced Dissociation Hadi Lioe, Julia Laskin, Gavin E. Reid, and Richard A. J. O'Hair pp 10580–10588 DOI: 10.1021/jp073040z

Structural Induced Control of Energy Transfer within Zn(II)−Porphyrin Dendrimers Jane Larsen, Ben Brüggemann, Tony Khoury, Joseph Sly, Maxwell J. Crossley, Villy Sundström, and Eva Åkesson pp 10589–10597 DOI: 10.1021/jp070545g

Substituent Effects on the Energetics and Aromaticity of Aminomethylbenzoic Acids Carlos F. R. A. C. Lima, Lígia R. Gomes, and Luís M. N. B. F. Santos pp 10598–10603 DOI: 10.1021/jp073077j Supporting Info

A Photochemical Mechanism for Homochirogenesis Richard M. Pagni and John Bartmess pp 10604–10608 DOI: 10.1021/jp074182w Supporting Info

Photophysics of Water Soluble Perylene Diimides in Surfactant Solutions Tingji Tang, Kalina Peneva, Klaus Müllen, and Stephen E. Webber pp 10609–10614 DOI: 10.1021/jp073782s Supporting Info

Longitudinal Nuclear Spin Relaxation of Ortho- and Para-Hydrogen Dissolved in Organic Solvents Christie Aroulanda, Larisa Starovoytova, and Daniel Canet pp 10615–10624 DOI: 10.1021/jp073162r

Hyperfine Coupling in Methyl Radical Isotopomers Iain McKenzie, Jean-Claude Brodovitch, Khashayar Ghandi, Brett M. McCollum, and Paul W. Percival pp 10625–10634 DOI: 10.1021/jp0746190 Supporting Info

Energy-Dependent Kinetic Method: Application to the Multicompetitive Fragmentation Pathways of Protonated Peptides Isabelle Compagnon and Philippe Dugourd pp 10635–10639 DOI: 10.1021/jp073309e

Reactions of Radicals with Hydrolyzed Bi(III) Ions: A Pulse Radiolysis Study R. Benoit and M.-L. Saboungi, M. Tréguer-Delapierre, B. H. Milosavljevic and D. Meisel pp 10640–10645 DOI: 10.1021/jp073895b

Vibrational Overtone Spectroscopy and Intramolecular Dynamics of Ethene Alexander Portnov, Evgeny Bespechansky, and Ilana Bar pp 10646–10653 DOI: 10.1021/jp0748011

Kinetics of the O + HCNO Reaction Wenhui Feng and John F. Hershberger pp 10654–10659 DOI: 10.1021/jp075636s

Efflorescence Relative Humidity of Mixed Sodium Chloride and Sodium Sulfate Particles Yonggang Gao, Liya E. Yu, and Shing Bor Chen pp 10660–10666 DOI: 10.1021/jp073186y

Rate Constants for the Reaction of Cl with a Series of C4 to C6 Ketones Using the Relative Rate Method E. W. Kaiser and T. J. Wallington pp 10667–10670 DOI: 10.1021/jp075088i

Significance of Ammonia in Growth of Atmospheric Nanoclusters Leena Torpo, Theo Kurtén, Hanna Vehkamäki, Kari Laasonen, Markku R. Sundberg, and Markku Kulmala pp 10671–10674 DOI: 10.1021/jp0741307 Supporting Info

Theoretical Study on the Assembly and Stabilization of a Magic Cluster Al4N- Li-ming Yang, Yi-hong Ding, and Chia-chung Sun pp 10675–10681 DOI: 10.1021/jp071054z Supporting Info

Conformational Preferences of N-Acetyl-l-leucine-N‘-methylamide. Gas-Phase and Solution Calculations on the Model Dipeptide Marcelo F. Masman, Sándor Lovas, Richard F. Murphy, Ricardo D. Enriz, and Ana M. Rodríguez pp 10682–10691 DOI: 10.1021/jp0716886 Supporting Info

Eigen and Zundel Forms of Small Protonated Water Clusters: Structures and Infrared Spectra Mina Park, Ilgyou Shin, N. Jiten Singh, and Kwang S. Kim pp 10692–10702 DOI: 10.1021/jp073912x Supporting Info

Density Functional Theory Study on Vibrational Circular Dichroism as a Tool for Analysis of Intermolecular Systems: (1:1) Cysteine−Water Complex Conformations Joanna Sadlej, Jan Cz. Dobrowolski, Joanna E. Rode, and Michal H. Jamróz pp 10703–10711 DOI: 10.1021/jp074067l Supporting Info

Thermochemical Studies of Benzoylnitrene Radical Anion: The N−H Bond Dissociation Energy in Benzamide in the Gas Phase Neloni R. Wijeratne and Paul G. Wenthold pp 10712–10716 DOI: 10.1021/jp074255b

Analysis of Complexes Pairing Hydroperoxyl Radical with Peroxyformic Acid Mohammad Solimannejad and Sanaz G. Shirazi, Steve Scheiner pp 10717–10721 DOI: 10.1021/jp074663f

Effects of Confinement on Small Water Clusters Structure and Proton Transport P. Hirunsit and P. B. Balbuena pp 10722–10731 DOI: 10.1021/jp074818j

Quantum Chemistry Study of H+(H2O)8: A Global Search for Its Isomers by the Scaled Hypersphere Search Method, and Its Thermal Behavior Yi Luo, Satoshi Maeda, and Koichi Ohno pp 10732–10737 DOI: 10.1021/jp074819b Supporting Info

Heterogeneous Proton-Bound Dimers with a High Dipole Moment Monomer: How Could We Experimentally Observe These Anomalous Ionic Hydrogen Bonds? Michael B. Burt and Travis D. Fridgen pp 10738–10744 DOI: 10.1021/jp075086y Supporting Info

Barriers of Hydrogen Abstraction from Primary, Secondary, and Tertiary Alkane Sites by O(3P) Diego Troya pp 10745–10753 DOI: 10.1021/jp075174i

Should Contemporary Density Functional Theory Methods Be Used to Study the Thermodynamics of Radical Reactions? Ekaterina I. Izgorodina, David R. B. Brittain, Jennifer L. Hodgson, Elizabeth H. Krenske, Ching Yeh Lin, Mansoor Namazian, and Michelle L. Coote pp 10754–10768 DOI: 10.1021/jp075837w Supporting Info

Ab Initio Molecular Dynamical Investigation of the Finite Temperature Behavior of the Tetrahedral Au19 and Au20 Clusters Sailaja Krishnamurty, Ghazal S. Shafai, and D. G. Kanhere, B. Soulé de Bas and M. J. Ford pp 10769–10775 DOI: 10.1021/jp075896+

Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach Nathan J. DeYonker, Dustin S. Ho, Angela K. Wilson, and Thomas R. Cundari pp 10776–10780 DOI: 10.1021/jp0736241

Ab Initio Investigation of the Complexes between Bromobenzene and Several Electron Donors: Some Insights into the Magnitude and Nature of Halogen Bonding Interactions Yun-Xiang Lu, Jian-Wei Zou, Yan-Hua Wang, Yong-Jun Jiang, and Qing-Sen Yu pp 10781–10788 DOI: 10.1021/jp0740954

A Density Functional Study of the Various Forms of UN4O12 Containing Uranyl Nitrate Joel J. Berard, Grigory A. Shamov, and Georg Schreckenbach pp 10789–10803 DOI: 10.1021/jp073688b Supporting Info

Hydrogen Bonding Mediated by Key Orbital Interactions Determines Hydration Enthalpy Differences of Phosphate Water Clusters Eliza A. Ruben, Michael S. Chapman, and Jeffrey D. Evanseck pp 10804–10814 DOI: 10.1021/jp0748112 Supporting Info

Silylenes: A Unified Picture of Their Stability, Acid−Base and Spin Properties, Nucleophilicity, and Electrophilicity via Computational and Conceptual Density Functional Theory Julianna Oláh, Tamás Veszprémi, Frank De Proft, and Paul Geerlings pp 10815–10823 DOI: 10.1021/jp067742k Supporting Info

Hydrolysis of N-Sulfinylamines and Isocyanates: A Computational Comparison Elena V. Ivanova and Heidi M. Muchall pp 10824–10833 DOI: 10.1021/jp075210d Supporting Info

Theoretical Study of the Fragmentation Pathways of Norbornane in Its Doubly Ionized Ground State Stefan Knippenberg, Balázs Hajgató, Jean-Pierre François, and Michael S. Deleuze pp 10834–10848 DOI: 10.1021/jp074207r Supporting Info

Experimental and DFT Studies: Novel Structural Modifications Greatly Enhance the Solvent Sensitivity of Live Cell Imaging Dyes Alexei Toutchkine, Wen-Ge Han, Matthias Ullmann, Tiqing Liu, Donald Bashford, Louis Noodleman, and Klaus M. Hahn pp 10849–10860 DOI: 10.1021/jp073197r Supporting Info

Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method: Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction Yang Yang, Haibo Yu, Darrin York, Qiang Cui, and Marcus Elstner pp 10861–10873 DOI: 10.1021/jp074167r Supporting Info

Accurate Predictions of Crystal Densities Using Quantum Mechanical Molecular Volumes Betsy M. Rice, Jennifer J. Hare, and Edward F. C. Byrd pp 10874–10879 DOI: 10.1021/jp073117j Supporting Info

Eigenvalue Methods for Unimolecular Rate Calculations with Several Products Huw O. Pritchard pp 10880–10883 DOI: 10.1021/jp074653e Supporting Info

Geometric and Electronic Structures of Terbium−Silicon Mixed Clusters (TbSin; 6 ≤ n ≤ 16) M. Ohara, K. Miyajima, A. Pramann, A. Nakajima, K. Kaya: p 10884 DOI: 10.1021/jp076626u

Threshold-Photoelectron Spectroscopic Study of Methyl-Substituted Hydrazine Compounds Anne-Marie Boulanger, Emma E. Rennie, David M. P. Holland, David A. Shaw, and Paul M. Mayer pp 10884–10885 DOI: 10.1021/jp077301g

Estimation of Intramolecular Hydrogen Bond Energy via Molecular Tailoring Approach Milind M. Deshmukh, Shridhar R. Gadre, and Libero J. Bartolotti: p 10885 DOI: 10.1021/jp0767009 Supporting Info

Vacuum Ultraviolet (VUV) Photoionization of Small Water Clusters Leonid Belau, Kevin R. Wilson, Stephen R. Leone, and Musahid Ahmed*: pp 10885–10886 DOI: 10.1021/jp077381o

Issue 43

Ion-Pair Formation Dynamics of F2 at 18.385 eV Studied by Velocity Map Imaging Method Yusong Hao, Chang Zhou, and Yuxiang Mo pp 10887–10890 DOI: 10.1021/jp074780a

Ultrafast Photoinduced Dynamics of Pigment Yellow 101: Fluorescence, Excited-State Intramolecular Proton Transfer, and Isomerization Lisa Lorenz, Jürgen Plötner, Victor V. Matylitsky, Andreas Dreuw, and Josef Wachtveitl pp 10891–10898 DOI: 10.1021/jp073361a

A Dynamical Study of the Si+ + H2O Reaction Jesús R. Flores pp 10899–10906 DOI: 10.1021/jp075439t Supporting Info

Crossed-Beams and Theoretical Studies of the O(3P) + H2O → HO2 + H Reaction Excitation Function Amy L. Brunsvold, Jianming Zhang, Hari P. Upadhyaya, and Timothy K. Minton, Jon P. Camden, Jeffrey T. Paci, and George C. Schatz pp 10907–10913 DOI: 10.1021/jp0744228 Supporting Info

Photochemical and Discharge-Driven Pathways to Aromatic Products from 1,3-Butadiene Josh J. Newby, Jaime A. Stearns, Ching-Ping Liu, and Timothy S. Zwier pp 10914–10927 DOI: 10.1021/jp0752567 Supporting Info

Triplet Energy Transfer Insight in Coordination of Unsaturated Hydrocarbons by d0 Bent Metallocenes (Zr, Hf) Galina V. Loukova, Svetlana E. Starodubova, and Vyatcheslav A. Smirnov pp 10928–10937 DOI: 10.1021/jp073964m Supporting Info

Chiroptical Spectroscopic Determination of Molecular Structures of Chiral Sulfinamides: t-Butanesulfinamide Ana G. Petrovic and Prasad L. Polavarapu pp 10938–10943 DOI: 10.1021/jp075077p Supporting Info

2-Amino-7-nitro-fluorenes in Neat and Mixed Solvents - Optical Band Shapes and Solvatochromism Venugopal Karunakaran, Tamara Senyushkina, Ginagunta Saroja, Jürgen Liebscher, and Nikolaus P. Ernsting pp 10944–10952 DOI: 10.1021/jp073844e Supporting Info

Aggregate of Alkoxy-Bridged Re(I)-Rectangles as a Probe for Photoluminescence Quenching P. Thanasekaran, Jing-Yun Wu, Bala. Manimaran, T. Rajendran, I-Jy Chang, S. Rajagopal, Gene-Hsiang Lee, Shie-Ming Peng, and Kuang-Lieh Lu pp 10953–10960 DOI: 10.1021/jp0742315 Supporting Info

Vibrational Spectra of Cyclopentadienylphosphine: Infrared and Theoretical Studies from DFT Anharmonic Potentials Abdessamad Benidar, Jean-Claude Guillemin, Didier Bégué and Claude Pouchan pp 10961–10968 DOI: 10.1021/jp074244i

Spectroscopic Signatures of Halogens in Clathrate Hydrate Cages. 2. Iodine Galina Kerenskaya, Ilya U. Goldschleger, V. Ara Apkarian, Everly Fleischer, and Kenneth C. Janda pp 10969–10976 DOI: 10.1021/jp0747306

High-Resolution Waveguide Terahertz Spectroscopy of Partially Oriented Organic Polycrystalline Films Joseph S. Melinger, N. Laman, S. Sree Harsha, ShuFan Cheng, and D. Grischkowsky pp 10977–10987 DOI: 10.1021/jp074975i

Interpretation of the Photoelectron Spectra of FeS2- by a Multiconfiguration Computational Approach Sergiu Clima and Marc F. A. Hendrickx pp 10988–10992 DOI: 10.1021/jp074787s

Charge Localization in a 17-Bond Mixed-Valence Quinone Radical Anion Stephen F. Nelsen, Michael N. Weaver, and João P. Telo pp 10993–10997 DOI: 10.1021/jp075788n

Investigation of the Amino Acids Glycine, Proline, and Methionine by Photoemission Spectroscopy Oksana Plekan, Vitaliy Feyer, Robert Richter, Marcello Coreno, Monica de Simone, Kevin C. Prince, and Vincenzo Carravetta pp 10998–11005 DOI: 10.1021/jp075384v

Spectroscopic Probes of the Quasi-Liquid Layer on Ice T. F. Kahan, J. P. Reid, and D. J. Donaldson pp 11006–11012 DOI: 10.1021/jp074551o

Phase Transitions and Surface Morphology of Surfactant-Coated Aerosol Particles Ephraim Woods III, Hannah S. Kim, Carl N. Wivagg, Sarah J. Dotson, Keith E. Broekhuizen, and Erin F. Frohardt pp 11013–11020 DOI: 10.1021/jp074848m

A Novel Flow Reactor for Studying Reactions on Liquid Surfaces Coated by Organic Monolayers: Methods, Validation, and Initial Results D. A. Knopf, L. M. Cosman, P. Mousavi, S. Mokamati, and A. K. Bertram pp 11021–11032 DOI: 10.1021/jp075724c

Theoretical Study of the Dissociation of Nitric Acid at a Model Aqueous Surface Roberto Bianco, Shuzhi Wang, and James T. Hynes pp 11033–11042 DOI: 10.1021/jp075054a Supporting Info

Enhanced Aqueous Photochemical Reaction Rates after Freezing Amanda M. Grannas, Alexandra R. Bausch, and Kendell M. Mahanna pp 11043–11049 DOI: 10.1021/jp073802q

Role of the Aerosol Substrate in the Heterogeneous Ozonation Reactions of Surface-Bound PAHs N.-O. A. Kwamena, M. G. Staikova, D. J. Donaldson, I. J. George, and J. P. D. Abbatt pp 11050–11058 DOI: 10.1021/jp075300i

Ozonolysis of Mixed Oleic Acid/n-Docosane Particles: The Roles of Phase, Morphology, and Metastable States John D. Hearn and Geoffrey D. Smith pp 11059–11065 DOI: 10.1021/jp0755701

Mechanism of the Electronic Stabilization of the 3MR and Divalent Carbon of Bis(diisopropylamino)cyclopropenylidene Lucius E. Johnson and Donald B. DuPré pp 11066–11073 DOI: 10.1021/jp0717894 Supporting Info

Mechanism of Thermal Unimolecular Decomposition of TNT (2,4,6-Trinitrotoluene): A DFT Study Revital Cohen, Yehuda Zeiri, Elhanan Wurzberg, and Ronnie Kosloff pp 11074–11083 DOI: 10.1021/jp072121s Supporting Info

Thermochemistry of 2- and 3-Acetylthiophenes: Calorimetric and Computational Study María Victoria Roux, Manuel Temprado, Pilar Jiménez, and Rafael Notario, James S. Chickos, Ana Filipa L. O. M. Santos and Manuel A. V. Ribeiro da Silva pp 11084–11092 DOI: 10.1021/jp0734169 Supporting Info

Low-Lying Electronic States of M3O9- and M3O92- (M = Mo, W) Shenggang Li and David A. Dixon pp 11093–11099 DOI: 10.1021/jp074187t Supporting Info

A Density Functional Theory Study on Pelargonidin Laura Estévez and Ricardo A. Mosquera pp 11100–11109 DOI: 10.1021/jp074941a Supporting Info

A ULFC Method for d4(D2d) Ions and a Study of the Spin Singlets Contributions to Zero-Field Splitting of Cr2+ Ions in Zinc Sulfide Crystals Lu Cheng, Kuang Xiao-Yu, and Zhou Kang-Wei pp 11110–11115 DOI: 10.1021/jp075519x

Stability, Reactivity, and Aromaticity of Compounds of a Multivalent Superatom Pratim Kumar Chattaraj and Santanab Giri pp 11116–11121 DOI: 10.1021/jp0760758

Basis Set Limit Coupled Cluster Study of H-Bonded Systems and Assessment of More Approximate Methods A. Daniel Boese, Jan M. L. Martin, Wim Klopper pp 11122–11133 DOI: 10.1021/jp072431a Supporting Info

Molecular Similarity Based on Atomic Electrostatic Potential Nina Sadlej-Sosnowska pp 11134–11140 DOI: 10.1021/jp072748a

First-Principles Calculation of Local Atomic Polarizabilities T. C. Lillestolen and R. J. Wheatley pp 11141–11146 DOI: 10.1021/jp073151y

Relationship between the Critical Points Found by the Electron Localization Function and Atoms in Molecules Approaches in Adducts with Hydrogen Bonds Alejandra M. Navarrete-López, Jorge Garza, and Rubicelia Vargas pp 11147–11152 DOI: 10.1021/jp074592k

Calorimetric and Computational Study of Indanones M. Agostinha R. Matos, Margarida S. Miranda, Manuel J. S. Monte, Luís M. N. B. F. Santos, Victor M. F. Morais, James S. Chickos, Patamaporn Umnahanant, and Joel F. Liebman pp 11153–11159 DOI: 10.1021/jp074718d Supporting Info

Simple Energy Corrections for Precise Atomization Energies of CHON Molecules Pablo F. Salazar and Jorge M. Seminario pp 11160–11165 DOI: 10.1021/jp074940i Supporting Info

Issue 44

Tribute to Thom H. Dunning, Jr. pp 11167–11168 DOI: 10.1021/jp077567n

Highlights of a Scientific Odyssey pp 11169–11176 DOI: 10.1021/jp077430x

Colleagues of Thom H. Dunning, Jr. p 11177 DOI: 10.1021/jp077432h

Curriculum Vitae of Thom Dunning, Jr. pp 11178–11179 DOI: 10.1021/jp077139h

List of Publications of Thom H. Dunning, Jr. pp 11180–11184 DOI: 10.1021/jp077137x

Electron Affinity of NO Charles A. Arrington, Thom H. Dunning, Jr. and David E. Woon pp 11185–11188 DOI: 10.1021/jp075093m

Reduced Multireference Coupled-Cluster Method: Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions Xiangzhu Li and Josef Paldus pp 11189–11197 DOI: 10.1021/jp068226x

Polarization Consistent Basis Sets. 4: The Elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar Frank Jensen pp 11198–11204 DOI: 10.1021/jp068677h Supporting Info

Calculation of Vibrational Infrared Intensities and Raman Activities Using Explicit Anharmonic Wave Functions Peter Seidler, Jacob Kongsted, and Ove Christiansen pp 11205–11213 DOI: 10.1021/jp070327n

Molecular Spectroscopy beyond the Born−Oppenheimer Approximation: A Computational Study of the CF3O and CF3S Radicals Aleksandr V. Marenich and James E. Boggs pp 11214–11220 DOI: 10.1021/jp070495f

Ab Initio Study of the Electronic Structure and Bonding of Aluminum Nitride Apostolos Kalemos and Aristides Mavridis pp 11221–11231 DOI: 10.1021/jp070544o

Chiroptical Properties of (R)-3-Chloro-1-butene and (R)-2-Chlorobutane Mary C. Tam, Micah L. Abrams, T. Daniel Crawford pp 11232–11241 DOI: 10.1021/jp070843d

Basis Set Limit CCSD(T) Harmonic Vibrational Frequencies David P. Tew and Wim Klopper, Miriam Heckert and Jürgen Gauss pp 11242–11248 DOI: 10.1021/jp070851u Supporting Info

Quantum Chemical Evaluation of the Astrochemical Significance of Reactions between S Atom and Acetylene or Ethylene David E. Woon pp 11249–11253 DOI: 10.1021/jp0708392

Role of Excited Core Rydberg States in Dissociative Recombination Steven L. Guberman pp 11254–11260 DOI: 10.1021/jp070892q

Structure and Stability of the Organo-Noble Gas Molecules XNgCCX and XNgCCNgX (Ng = Kr, Ar; X = F, Cl) Scott Yockel, Evan Gawlik, and Angela K. Wilson pp 11261–11268 DOI: 10.1021/jp071242p

Quantitative Computational Thermochemistry of Transition Metal Species Nathan J. DeYonker, Kirk A. Peterson, Gideon Steyl, Angela K. Wilson, and Thomas R. Cundari pp 11269–11277 DOI: 10.1021/jp0715023 Supporting Info

Gauge-Origin-Independent Coupled Cluster Singles and Doubles Calculation of Magnetic Circular Dichroism of Azabenzenes and Phosphabenzene Using London Orbitals Thomas Kjærgaard, Branislav Jansík, and Poul Jørgensen, Sonia Coriani, Josef Michl pp 11278–11286 DOI: 10.1021/jp071726l

Finding the Transition State of Quasi-Barrierless Reactions by a Growing String Method for Newton Trajectories: Application to the Dissociation of Methylenecyclopropene and Cyclopropane Wolfgang Quapp, Elfi Kraka, and Dieter Cremer pp 11287–11293 DOI: 10.1021/jp070736j

Anatomy of Bond Formation. Domain-Averaged Fermi Holes as a Tool for the Study of the Nature of the Chemical Bonding in Li2, Li4, and F2 Robert Ponec, David L. Cooper pp 11294–11301 DOI: 10.1021/jp070817f

Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer Using Multireference Perturbation Theory Joshua D. Coe, Benjamin G. Levine, and Todd J. Martínez pp 11302–11310 DOI: 10.1021/jp072027b Supporting Info

Three-Body Contribution to the Helium Interaction Potential Wojciech Cencek, Małgorzata Jeziorska, Omololu Akin-Ojo, and Krzysztof Szalewicz pp 11311–11319 DOI: 10.1021/jp072106n Supporting Info

Forward−Backward Semiclassical Dynamics with Information-Guided Noise Reduction for a Molecule in Solution Edward Bukhman and Nancy Makri pp 11320–11327 DOI: 10.1021/jp0721907

High-Resolution Infrared Spectroscopy in the 1200−1300 cm-1 Region and Accurate Theoretical Estimates for the Structure and Ring-Puckering Barrier of Perfluorocyclobutane Thomas A. Blake, Eric D. Glendening, Robert L. Sams, Steven W. Sharpe, and Sotiris S. Xantheas pp 11328–11341 DOI: 10.1021/jp072521f

Aqueous Microsolvation of Mercury Halide Species† Benjamin C. Shepler, Ashby D. Wright, Nikolai B. Balabanov, and Kirk A. Peterson pp 11342–11349 DOI: 10.1021/jp072093d Supporting Info

Characterizing the Cooperativity in H-Bonded Amino Structures Tanja van Mourik and Andrew J. Dingley pp 11350–11358 DOI: 10.1021/jp072379i Supporting Info

Extension of the Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian to Open-Shell Systems: A Benchmark Study Marta Włoch, Jeffrey R. Gour, and Piotr Piecuch pp 11359–11382 DOI: 10.1021/jp072535l

Systematically Convergent Correlation Consistent Basis Sets for Molecular Core−Valence Correlation Effects: The Third-Row Atoms Gallium through Krypton Nathan J. DeYonker, Kirk A. Peterson, and Angela K. Wilson pp 11383–11393 DOI: 10.1021/jp0747757 Supporting Info

Issue 45

Computational Study of the Zr4+ Tetranuclear Polymer, [Zr4(OH)8(H2O)16]8+ Niny Rao, Marian N. Holerca, Michael L. Klein, and Vojislava Pophristic pp 11395–11399 DOI: 10.1021/jp0734880

Structure and Photophysics of 2-(2‘-Pyridyl)benzindoles: The Role of Intermolecular Hydrogen Bonds Irina Petkova, Maria S. Mudadu, Ajay Singh, Randolph P. Thummel, Ivo H. M. van Stokkum, Wybren Jan Buma, and Jacek Waluk pp 11400–11409 DOI: 10.1021/jp0735841

Electron Detachment and Relaxation of OH-(aq) Christian Petersen, Jan Thøgersen, Svend Knak Jensen, and Søren R. Keiding pp 11410–11420 DOI: 10.1021/jp0745438

Experimental and Theoretical Studies of the Reactions Y (a2D) + H2CO and Y (a2D) + CH3CHO Jonathan J. Schroden, H. Floyd Davis, and Craig A. Bayse pp 11421–11429 DOI: 10.1021/jp075090+

Electron Transfer from the S1 and S2 States of Pentacoordinated Tetrapyrrole Macrocycles to Pyromellitic Diimide as an Axial Ligand Ken Harada, Mamoru Fujitsuka, Akira Sugimoto, and Tetsuro Majima pp 11430–11436 DOI: 10.1021/jp075153o Supporting Info

Sensitized Near-IR Luminescence of Ln(III) Complexes with Benzothiazole Derivatives Min-Kook Nah, Soo-Gyun Rho, Hwan Kyu Kim, and Jun-Gill Kang pp 11437–11443 DOI: 10.1021/jp0753979

Photochemical Synthesis of H2O2 from the H2O···O(3P) van der Waals Complex: Experimental Observations in Solid Krypton and Theoretical Modeling Susanna Pehkonen, Kseniya Marushkevich, Leonid Khriachtchev, Markku Räsänen, Bella L. Grigorenko, and Alexander V. Nemukhin pp 11444–11449 DOI: 10.1021/jp075233s Supporting Info

Reaction Dynamics of Phenyl Radicals (C6H5, X2A‘) with Methylacetylene (CH3CCH(X1A1)), Allene (H2CCCH2(X1A1)), and Their D4-Isotopomers Xibin Gu, Fangtong Zhang, Ying Guo, and Ralf I. Kaiser pp 11450–11459 DOI: 10.1021/jp0738255

Production Mechanisms of NH and NH2 Radicals in N2−H2 Plasmas J. H. van Helden, P. J. van den Oever, W. M. M. Kessels, M. C. M. van de Sanden, D. C. Schram, and R. Engeln pp 11460–11472 DOI: 10.1021/jp0727650

Interplay between the Keto Defect and the Interchain Interaction on the Green Emission of Fluorene-Based Polymer Yi-Shi Wu, Jing Li, Xi-Cheng Ai, Li-Min Fu, Jian-Ping Zhang, Ya-Qin Fu, Jian-Jun Zhou, Lin Li, and Zhi-Shan Bo pp 11473–11479 DOI: 10.1021/jp073115z

Effects of Liquid Crystal Environment on the Spectroscopic and Photophysical Properties of Well-Known Reacting Systems 2,3-Dimethylindole (DMI) and 9-Cyanoanthracene (9CNA) Paulami Mandal, Sudarshan Kundu, Tapas Misra, Subir Kumar Roy, and Tapan Ganguly pp 11480–11486 DOI: 10.1021/jp073501g

Mechanistic Study of Thermal Decomposition of Isoprene (2-Methyl-1,3-Butadiene) Using Flash Pyrolysis Supersonic Jet VUV Photoionization Mass Spectrometry Kevin H. Weber and Jingsong Zhang pp 11487–11492 DOI: 10.1021/jp075689+

Addition−Elimination in the Reaction of α-Hydroxyalkyl Radicals with 3,5-Pyridinedicarboxylic Acid and Nicotinic Acid: Example of Inner Sphere Organic Electron Transfer Surajdevprakash B. Dhiman and Devidas B. Naik pp 11493–11499 DOI: 10.1021/jp075157t

Theoretical Study on the Effects of Internal Noise for Rate Oscillations during CO Oxidation on Platinum(110) Surfaces Ma Juan, Zhonghuai Hou, and Houwen Xin pp 11500–11505 DOI: 10.1021/jp073890e

UV and IR Absorption Cross-sections of HCHO, HCDO, and DCDO Aline Gratien, Elna Nilsson, Jean-Francois Doussin, Matthew S. Johnson, Claus J. Nielsen, Yngve Stenstrøm, and Bénédicte Picquet-Varrault pp 11506–11513 DOI: 10.1021/jp074288r Supporting Info

Electrolyte-Concentration and Ion-Size Dependence of Excited-State Intramolecular Charge-Transfer Reaction in (Alkylamino)benzonitriles: Steady-State Spectroscopic Studies Tuhin Pradhan and Ranjit Biswas pp 11514–11523 DOI: 10.1021/jp075820d Supporting Info

Electrolyte-Concentration and Ion-Size Dependence of Excited-State Intramolecular Charge-Transfer Reaction in (Alkylamino)benzonitriles: Time-Resolved Fluorescence Emission Studies Tuhin Pradhan and Ranjit Biswas pp 11524–11530 DOI: 10.1021/jp075825a

The Symmetry of Two-Photon Excited States as Determined by Time-Resolved Fluorescence Depolarization Experiments Linus Ryderfors, Emad Mukhtar, and Lennart B.-Å. Johansson pp 11531–11539 DOI: 10.1021/jp074506g

Recombination of the Hydrated Electron at High Temperature and Pressure in Hydrogenated Alkaline Water Timothy W. Marin, Kenji Takahashi, Charles D. Jonah and Sergey D. Chemerisov, David M. Bartels pp 11540–11551 DOI: 10.1021/jp074581r Supporting Info

S-Oxygenation of Thiocarbamides. 3. Nonlinear Kinetics in the Oxidation of Trimethylthiourea by Acidic Bromate Tabitha R. Chigwada, Edward Chikwana, Tinashe Ruwona, Olufunke Olagunju, and Reuben H. Simoyi pp 11552–11561 DOI: 10.1021/jp074897z

Generation of [La(peptide)]3+ Complexes in the Gas Phase: Determination of the Number of Binding Sites Provided by Dipeptide, Tripeptide, and Tetrapeptide Ligands Tujin Shi, K. W. Michael Siu, and Alan C. Hopkinson pp 11562–11571 DOI: 10.1021/jp0752163 Supporting Info

Formation and Characterization of the Oxygen-Rich Scandium Oxide/Dioxygen Complexes ScOn (n = 4, 6, 8) in Solid Argon Yu Gong, Chuanfan Ding, and Mingfei Zhou pp 11572–11578 DOI: 10.1021/jp075470v

First-Principles Simulation of Amide and Aromatic Side Chain Ultraviolet Spectroscopy of a Cyclic Dipeptide Zhenyu Li and Shaul Mukamel pp 11579–11583 DOI: 10.1021/jp075515s

Photoelectron Detachment and Solvated Electron Dynamics of the Cobalt(III) and Iron(III) Oxalato Complexes Hua Zhang, Jie Chen, Ivan V. Tomov, Alexander S. Dvornikov, and Peter M. Rentzepis pp 11584–11588 DOI: 10.1021/jp075526l

CH3 + O2 → Η2CO + OH Revisited N. K. Srinivasan, M.-C. Su, and J. V. Michael pp 11589–11591 DOI: 10.1021/jp0757210

Infrared Action Spectroscopy and Dissociation Dynamics of the HOOO Radical Erika L. Derro, Craig Murray, Timothy D. Sechler, and Marsha I. Lester pp 11592–11601 DOI: 10.1021/jp0760915

Wavelength Dependence of Nitrate Radical Quantum Yield from Peroxyacetyl Nitrate Photolysis: Experimental and Theoretical Studies Bradley A. Flowers and John F. Stanton, William R. Simpson pp 11602–11607 DOI: 10.1021/jp0749118 Supporting Info

Kinetic Study of the Reactions of Cl Atoms with CF3CH2CH2OH, CF3CF2CH2OH, CHF2CF2CH2OH, and CF3CHFCF2CH2OH Vassileios C. Papadimitriou, Dimitrios K. Papanastasiou, Vassileios G. Stefanopoulos, Aristotelis M. Zaras, Yannis G. Lazarou, and Panos Papagiannakopoulos pp 11608–11617 DOI: 10.1021/jp074728e Supporting Info

Reactions of Halogenated Hydroperoxides and Peroxyl and Alkoxyl Radicals from Isoflurane in Aqueous Solution Roman Flyunt, Oksana Makogon, Sergej Naumov, Christian Schöneich, and Klaus-Dieter Asmus pp 11618–11625 DOI: 10.1021/jp075447+

First Principles Studies on Boron Sites in Zeolites Federica Trudu, Gloria Tabacchi, Aldo Gamba, and Ettore Fois pp 11626–11637 DOI: 10.1021/jp072071r

Structures, Reductive Dechlorination, and Electron Affinities of Selected Polychlorinated Dibenzo-p-dioxins: Density Functional Theory Study Ya-Ying Zhao, Fu-Ming Tao, and Eddy Y. Zeng pp 11638–11644 DOI: 10.1021/jp0736037

Intramolecular Vibrational Force Fields for Linear Carbon Chains through an Adaptative Linear Scaling Scheme Matteo Tommasini, Daniele Fazzi, Alberto Milani, Mirella Del Zoppo, Chiara Castiglioni, and Giuseppe Zerbi pp 11645–11651 DOI: 10.1021/jp0757006 Supporting Info

Atmospheric Oxidation Mechanism of Bromoethane Mónica Martínez-Avilés, Claudette M. Rosado-Reyes, and Joseph S. Francisco pp 11652–11660 DOI: 10.1021/jp073862w Supporting Info

Highlighting the Role of the Medium in DFT Analysis of the Photophysical Properties of Ruthenium(II) Polypyridine-Type Complexes Marie-France Charlot and Ally Aukauloo pp 11661–11672 DOI: 10.1021/jp074605u Supporting Info

Electronic Basis of the Comparable Hydrogen Bond Properties of Small H2CO/(H2O)n and H2NO/(H2O)n Systems (n = 1, 2) C. Houriez, N. Ferré, J.-P. Flament, M. Masella, and D. Siri pp 11673–11682 DOI: 10.1021/jp075136z Supporting Info

An Evaluation of Harmonic Vibrational Frequency Scale Factors Jeffrey P. Merrick, Damian Moran, and Leo Radom pp 11683–11700 DOI: 10.1021/jp073974n Supporting Info

Conformational Preferences of 2-Methoxy, 2-Methylthio, and 2-Methylselenocyclohexyl-N,N-dimethylcarbamate: A Theoretical and Experimental Investigation Jaime C. Cedran, Francisco P. dos Santos, Ernani A. Basso, and Cláudio F. Tormena pp 11701–11705 DOI: 10.1021/jp075280k Supporting Info

Multicoefficient Gaussian-3 Calculation of the Rate Constant for the OH + CH4 Reaction and Its 12C/13C Kinetic Isotope Effect with Emphasis on the Effects of Coordinate System and Torsional Treatment Benjamin A. Ellingson, Jingzhi Pu, Hai Lin, Yan Zhao, and Donald G. Truhlar pp 11706–11717 DOI: 10.1021/jp072843j Supporting Info

Interpretation of Brønsted Acidity by Triadic Paradigm: A G3 Study of Mineral Acids Robert Vianello and Zvonimir B. Maksić pp 11718–11724 DOI: 10.1021/jp0756606

Issue 46

Computational Studies of the Photophysics of Hydrogen-Bonded Molecular Systems Andrzej L. Sobolewski and Wolfgang Domcke pp 11725–11735 DOI: 10.1021/jp075803o Supporting Info

Ultrafast Stimulated Emission and Structural Dynamics in Nickel Porphyrins Xiaoyi Zhang, Erik C. Wasinger, Ana Z. Muresan, Klaus Attenkofer, Guy Jennings, Jonathan S. Lindsey, and Lin X. Chen pp 11736–11742 DOI: 10.1021/jp0751763

Electronic Structure of Adenine and Thymine Base Pairs Studied by Femtosecond Electron−Ion Coincidence Spectroscopy Niklas Gador, Elena Samoylova, Valoris Reid Smith, Albert Stolow, David M. Rayner, Wolfgang Radloff, Ingolf Volker Hertel, and Thomas Schultz pp 11743–11749 DOI: 10.1021/jp076800e

Mass-Resolved Resonance Enhanced Ionization Study of Complicated Excited Electronic States of Rb2 near 430 nm and Their Predissociation Dynamics Yonghoon Lee, Sungyul Lee, and Bongsoo Kim pp 11750–11758 DOI: 10.1021/jp074701v Supporting Info

Infrared Spectroscopy of Arginine Cation Complexes: Direct Observation of Gas-Phase Zwitterions Matthew W. Forbes, Matthew F. Bush, Nick C. Polfer, Jos Oomens, Robert C. Dunbar, Evan R. Williams, and Rebecca A. Jockusch pp 11759–11770 DOI: 10.1021/jp074859f Supporting Info

Theoretical Study of the Thermodynamics and Kinetics of Hydrogen Abstractions from Hydrocarbons Aäron G. Vandeputte, Maarten K. Sabbe, Marie-Françoise Reyniers, Veronique Van Speybroeck, Michel Waroquier, and Guy B. Marin pp 11771–11786 DOI: 10.1021/jp075132u Supporting Info

He I Photoelectron Spectroscopy and Theoretical Investigation on Diaceto Disulfide, CH3C(O)OSSOC(O)CH3 Lin Du, Li Yao, and Maofa Ge pp 11787–11792 DOI: 10.1021/jp075164h Supporting Info

Understanding the Pressure-Induced Emission Enhancement for Triple Fluorescent Compound with Excited-State Intramolecular Proton Transfer Shayu Li, Qian Wang, Yan Qian, Shuangqing Wang, Yi Li, and Guoqiang Yang pp 11793–11800 DOI: 10.1021/jp075301a Supporting Info

Structural and Conformational Properties of 4-Pentyn-1-ol As Studied by Microwave Spectroscopy and Quantum Chemical Calculations Harald Møllendal, Helmut Dreizler, and Dieter H. Sutter pp 11801–11808 DOI: 10.1021/jp075633f Supporting Info

Comparison of Two Types of Dispersive Kinetic Approaches in Relation to Time-Dependent Marcus Theory Peter J. Skrdla pp 11809–11813 DOI: 10.1021/jp0735132

Reactivity of Iso-diiodomethane and Iso-iodoform, Isomers of CH2I2 and CHI3, toward the Double Bond of a Variety of Cycloalkenes Alexander N. Tarnovsky, Irmin Pascher, and Torbjörn Pascher pp 11814–11817 DOI: 10.1021/jp073917u

Shock Tube Study of the Reaction of CH with N2: Overall Rate and Branching Ratio Venkatesh Vasudevan, Ronald K. Hanson, Craig T. Bowman, David M. Golden, and David F. Davidson pp 11818–11830 DOI: 10.1021/jp075638c

Higher Excited Electronic Transitions of Polyacetylene Cations HC2nH+ n = 2−7 in Neon Matrixes Jan Fulara, Michel Grutter, and John P. Maier pp 11831–11836 DOI: 10.1021/jp075807t

Low-Energy Electron Capture by 6-Aza-2-thiothymine: Investigations by Electron Attachment and Electron Transmission Spectroscopies Stanislav A. Pshenichnyuk, Gordon A. Gallup, and Paul D. Burrow pp 11837–11842 DOI: 10.1021/jp076765b

Kinetics Investigation of OH Reaction with Isoprene at 240−340 K and 1−3 Torr Using the Relative Rate/Discharge Flow/Mass Spectrometry Technique Sumitpal Singh and Zhuangjie Li pp 11843–11851 DOI: 10.1021/jp074148h

Characterizing the Formation of Organic Layers on the Surface of Inorganic/Aqueous Aerosols by Raman Spectroscopy Jariya Buajarern, Laura Mitchem, and Jonathan P. Reid pp 11852–11859 DOI: 10.1021/jp075021v

High-Field 285 GHz Electron Paramagnetic Resonance Study of Indigenous Radicals of Humic Acids Konstantinos C. Christoforidis, Sun Un, and Yiannis Deligiannakis pp 11860–11866 DOI: 10.1021/jp0717692

Role of Charge Transfer Interaction and Conjugation Length on Electrical Polarizability of Doped trans-Polyacetylene Oligomers Sabyasachi Sen and Swapan Chakrabarti pp 11867–11872 DOI: 10.1021/jp0731147 Supporting Info

Advances in Structural Analysis of Fluoroaluminates Using DFT Calculations of 27Al Electric Field Gradients M. Body, C. Legein, J.-Y. Buzaré, G. Silly, P. Blaha, C. Martineau, and F. Calvayrac pp 11873–11884 DOI: 10.1021/jp0740696 Supporting Info

Bonding Study in All-Metal Clusters Containing Al4 Units Marcos Mandado, Alisa Krishtal, Christian Van Alsenoy, Patrick Bultinck, and J. M. Hermida-Ramón pp 11885–11893 DOI: 10.1021/jp074973y

Decomposition of CH2O by Lanthanum: A Theoretical Study Guozhen Zhang, Zhen Hua Li, Wen-Ning Wang, and Kang-Nian Fan pp 11894–11903 DOI: 10.1021/jp0753169 Supporting Info

Electronic Nature of Planar Cyclobutenyl Dication Derivatives Caio L. Firme, O. A. C. Antunes, and Pierre M. Esteves pp 11904–11907 DOI: 10.1021/jp075869j Supporting Info

Benchmark Calculations on the Electron Detachment Energies of MO3- and M2O6- (M = Cr, Mo, W) Shenggang Li and David A. Dixon pp 11908–11921 DOI: 10.1021/jp074768i Supporting Info

Intermolecular Potentials of the Silane Dimer Calculated with Hartree−Fock Theory, Møller−Plesset Perturbation Theory, and Density Functional Theory Ching-Cheng Pai, Arvin Huang-Te Li, and Sheng D. Chao pp 11922–11929 DOI: 10.1021/jp0752973

Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals Michael J. G. Peach, Erik I. Tellgren, Paweł Sałek, Trygve Helgaker, and David J. Tozer pp 11930–11935 DOI: 10.1021/jp0754839

High-Accuracy Structure of Cyclobutane by Femtosecond Rotational Raman Four-Wave Mixing Dominique S. Kummli, Hans M. Frey, and Samuel Leutwyler pp 11936–11942 DOI: 10.1021/jp076014+

Issue 47

Reduced Dimensionality Quantum Scattering Calculations on the F + CH4 → FH + CH3 Reaction G. Nyman and J. Espinosa-Garcia pp 11943–11947 DOI: 10.1021/jp076500x

Substituent Effects on Dynamics at Conical Intersections: α,β-Enones A. M. D. Lee, J. D. Coe, S. Ullrich, M.-L. Ho, S.-J. Lee, B.-M. Cheng, M. Z. Zgierski, I-C. Chen, T. J. Martinez, and Albert Stolow pp 11948–11960 DOI: 10.1021/jp074622j Supporting Info

Many-Photon Dynamics of Photobleaching S. Gavrilyuk, S. Polyutov, P. C. Jha, Z. Rinkevicius, H. Ågren, and F. Gel'mukhanov pp 11961–11975 DOI: 10.1021/jp074756x

Microwave-Based Structure and Four-Dimensional Morphed Intermolecular Potential for HI−CO2 Wolfgang Jabs, Fabrice F. Willaert, Blake A. McElmurry, Luis. A. Rivera-Rivera, Raffaele Montuoro, Robert R. Lucchese, John W. Bevan, and Richard D. Suenram pp 11976–11985 DOI: 10.1021/jp0744275

Electronic Spectrum of the AlC2 Radical Egor Chasovskikh, Evan B. Jochnowitz, Eunsook Kim, and John P. Maier, Isabelle Navizet pp 11986–11989 DOI: 10.1021/jp075169e

New Insight on the Investigation of the Role of Water in the Solid-State Structures of Potassium Croconate, K2C5O5·2H2O, and Its Anhydrate Carlos E. da Silva, Humberto C. Garcia, Renata Diniz, Nivaldo L. Spezialli, Maria I. Yoshida, Howell G. M. Edwards, and Luiz Fernando C. de Oliveira pp 11990–11995 DOI: 10.1021/jp076181+

Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) Complexes Ivan Infante, Juraj Raab, Jonathan T. Lyon, Binyong Liang, Lester Andrews, and Laura Gagliardi pp 11996–12000 DOI: 10.1021/jp076279o Supporting Info

Formation and Characterization of the Photochemically Interconvertible Side-On and End-On Bonded Dioxygen−Iron Dioxide Complexes in Solid Argon Yu Gong, Mingfei Zhou, and Lester Andrews pp 12001–12006 DOI: 10.1021/jp0765805

Enhancing Reaction Rate of Transesterification of Glycerol Monostearate and Methanol by CO2 Jiyuan Song, Minqiang Hou, Tao Jiang, Buxing Han, Xiaoyong Li, Gang Liu, and Guanyin Yang pp 12007–12010 DOI: 10.1021/jp0762222

Molecular Structures of Phthalocyaninatozinc and Hexadecafluorophthalocyaninatozinc Studied by Gas-Phase Electron Diffraction and Quantum Chemical Calculations Tatyana Strenalyuk, Svein Samdal, and Hans Vidar Volden pp 12011–12018 DOI: 10.1021/jp074455n Supporting Info

Comparison of Density Functionals for Reactions of Sulfur Ylides with Aldehydes and Olefins Carles Acosta-Silva and Vicenç Branchadell pp 12019–12025 DOI: 10.1021/jp075708f Supporting Info

Thermochemistry, Bond Energies, and Internal Rotor Potentials of Dimethyl Tetraoxide Gabriel da Silva and Joseph W. Bozzelli pp 12026–12036 DOI: 10.1021/jp075144f Supporting Info

Ab Initio Study of the Spectroscopy of (CH3)3CN and (CH3)2CHN Chun-Yuan Hou, Qing-Chuan Zheng, Zeng-Xia Zhao, and Hong-Xing Zhang pp 12037–12041 DOI: 10.1021/jp072017a Supporting Info

Advanced Theory of Excitation Energy Transfer in Dimers A. Kimura and T. Kakitani pp 12042–12048 DOI: 10.1021/jp0734629

Numerical Fitting of Molecular Properties to Hermite Gaussians G. Andrés Cisneros, Dennis Elking, Jean-Philip Piquemal, and Thomas A. Darden pp 12049–12056 DOI: 10.1021/jp074817r Supporting Info

Issue 48

The Current State of Ab Initio Calculations of Optical Rotation and Electronic Circular Dichroism Spectra T. Daniel Crawford and Mary C. Tam, Micah L. Abrams pp 12057–12068 DOI: 10.1021/jp075046u

Tetradecker Transition Metal Complexes Containing Double Planar Hexacoordinate Carbons and Double Planar Heptacoordinate Borons Si-Dian Li, Chang-Qing Miao, and Jin-Chang Guo pp 12069–12071 DOI: 10.1021/jp076006t

Excited-State Structure and Dynamics of cis- and trans-Azobenzene from Resonance Raman Intensity Analysis Christina M. Stuart, Renee R. Frontiera, and Richard A. Mathies pp 12072–12080 DOI: 10.1021/jp0751460

Ternary Phase Diagram for the Belousov−Zhabotinsky Reaction-Induced Mechanical Oscillation of Intelligent PNIPAM Colloids Jingyi Shen, Srinivasa Pullela, Manuel Marquez, and Zhengdong Cheng pp 12081–12085 DOI: 10.1021/jp072574x Supporting Info

Charge-Transfer Interaction of Aromatic Thiols with 2,3-Dichloro-5,6-dicyano-p-benzoquinone: Spectral and Quantum Mechanical Studies Palanisamy Kalimuthu, A. Sivanesan, and S. Abraham John pp 12086–12092 DOI: 10.1021/jp0741105

Suppression of Sonochemiluminescence Reduction at High Acoustic Amplitudes by the Addition of Particles Toru Tuziuti, Kyuichi Yasui, Teruyuki Kozuka, Atsuya Towata, and Yasuo Iida pp 12093–12098 DOI: 10.1021/jp077319r

Atmospheric Reaction of OH Radicals with 1,3-Butadiene and 4-Hydroxy-2-butenal Torsten Berndt and Olaf Böge pp 12099–12105 DOI: 10.1021/jp075349o Supporting Info

Experimental Determination of the NH4NO3/(NH4)2SO4/H2O Phase Diagram Jameson R. Bothe and Keith D. Beyer pp 12106–12117 DOI: 10.1021/jp0760859 Supporting Info

Kinetic Analysis of the Pyrolysis of Phenethyl Phenyl Ether: Computational Prediction of α/β-Selectivities Ariana Beste, A. C. Buchanan III, Phillip F. Britt, Bryan C. Hathorn, and Robert J. Harrison pp 12118–12126 DOI: 10.1021/jp075861+

Ab Initio Calculations on Low-Energy Conformers of α-Cyclodextrin Cleber P. A. Anconi, Clebio S. Nascimento, Jr., Juliana Fedoce-Lopes, Hélio F. Dos Santos, and Wagner B. De Almeida pp 12127–12135 DOI: 10.1021/jp0762424

Switching Binding Sites: Low-Temperature NMR Studies on Adenosine−Aspartic Acid Interactions Eline M. Basílio Janke and Klaus Weisz pp 12136–12140 DOI: 10.1021/jp076429v

Density Functional Theory Investigation of Novel Eu(III) Complexes with Asymmetric Bis(phosphine) Oxides Fumihiko Aiga, Hiroki Iwanaga, and Akio Amano pp 12141–12145 DOI: 10.1021/jp076820g Supporting Info

Comparison of Direct and Flow Integration Based Charge Density Population Analyses E. Francisco, A. Martín Pendás, M. A. Blanco, and A. Costales pp 12146–12151 DOI: 10.1021/jp0758263

Structure and Energetics of Fe2(CO)8 Singlet and Triplet Electronic States Luca Bertini, Maurizio Bruschi, Luca De Gioia, and Piercarlo Fantucci pp 12152–12162 DOI: 10.1021/jp075343z Supporting Info

Issue 49

It's All a Matter of Intermolecular Forces - A Tribute to Giacinto Scoles pp 12163–12165 DOI: 10.1021/jp710225c

Autobiography of Giacinto Scoles pp 12166–12169 DOI: 10.1021/jp710058g

Collaborators of Giacinto Scoles p 12170 DOI: 10.1021/jp7100573

Students of Giacinto Scoles p 12171 DOI: 10.1021/jp710056a

Publications of Giacinto Scoles pp 12172–12180 DOI: 10.1021/jp710221s

Connecting Structure to Infrared Spectra of Molecular and Autodissociated HCl−Water Aggregates Marco Masia, Harald Forbert, and Dominik Marx pp 12181–12191 DOI: 10.1021/jp0740494

Observation of Rovibrational Transitions of HCl, (HCl)2, and H2O−HCl in Liquid Helium Nanodroplets M. Ortlieb, Ö. Birer, M. Letzner, G. W. Schwaab, and M. Havenith pp 12192–12199 DOI: 10.1021/jp0759980

Electronic Spectroscopy of Nonalternant Hydrocarbons Inside Helium Nanodroplets Özgür Birer, Paolo Moreschini, Kevin K. Lehmann, and Giacinto Scoles pp 12200–12209 DOI: 10.1021/jp071175z Supporting Info

Millisecond Kinetics of Nanocrystal Cation Exchange Using Microfluidic X-ray Absorption Spectroscopy Emory M. Chan, Matthew A. Marcus, Sirine Fakra, Mariam ElNaggar, Richard A. Mathies, and A. Paul Alivisatos pp 12210–12215 DOI: 10.1021/jp073474u Supporting Info

Angular Distributions for Vibrationally Inelastic Nonresonant Scattering of Electrons by Molecules Petr Čársky, Roman Čurík, Barbara Pezler, and Josef Michl pp 12216–12228 DOI: 10.1021/jp073981b Supporting Info

Gold Nanoparticles Decorated with Oligo(ethylene glycol) Thiols: Protein Resistance and Colloidal Stability Fajun Zhang, Maximilian W. A. Skoda, Robert M. J. Jacobs, Stefan Zorn, Richard A. Martin, Christopher M. Martin, Graham F. Clark, Günter Goerigk, and Frank Schreiber pp 12229–12237 DOI: 10.1021/jp074293v

Higher Energy States in the CO Dimer: Millimeter-Wave Spectra and Rovibrational Calculations Leonid A. Surin, Dmitri N. Fourzikov, Thomas F. Giesen, Stephan Schlemmer, and Gisbert Winnewisser, Victor A. Panfilov and Boris S. Dumesh, Gé W. M. Vissers, Ad van der Avoird pp 12238–12247 DOI: 10.1021/jp0743471 Supporting Info

Excess Electron in Water at Different Thermodynamic Conditions Mauro Boero pp 12248–12256 DOI: 10.1021/jp074356+

Self-Directed Growth of Contiguous Perpendicular Molecular Lines on H−Si(100) Surfaces Janik Zikovsky, Stanislav A. Dogel, M. Baseer Haider, Gino A. DiLabio, and Robert A. Wolkow pp 12257–12259 DOI: 10.1021/jp074389p

Infrared Spectra and Theoretical Calculations of KH and (KH)2 in Solid Hydrogen Xuefeng Wang and Lester Andrews pp 12260–12265 DOI: 10.1021/jp0745889

Studies of Chemisorbed Tetracene on Si(111)-7×7 Kian Soon Yong, Yong Ping Zhang, Shuo-Wang Yang, Ping Wu, and Guo Qin Xu pp 12266–12274 DOI: 10.1021/jp074627g

Rotational Structure of Small 4He Clusters Seeded with HF, HCl, and HBr Molecules Jordan A. Ramilowski, Aleksandra A. Mikosz, and David Farrelly, José Luis Cagide Fajín and Berta Fernández pp 12275–12288 DOI: 10.1021/jp0746143

Microsolvation of Cationic Dimers in 4He Droplets: Geometries of (He)N (A = Li, Na, K) from Optimized Energies F. Marinetti, Ll. Uranga-Piña, E. Coccia, D. López-Durán, E. Bodo, and F. A. Gianturco pp 12289–12294 DOI: 10.1021/jp0748361

A Case Study on Biological Activity in a Surface-Bound Multicomponent System: The Biotin−Streptavidin−Peroxidase System Rolf Chelmowski, Andreas Prekelt, Christian Grunwald, and Christof Wöll pp 12295–12303 DOI: 10.1021/jp074847u

Infrared Spectroscopy of Prereactive Aluminum−, Gallium−, and Indium−HCN Entrance Channel Complexes Solvated in Helium Nanodroplets Jeremy M. Merritt, Gary E. Douberly, Paul L. Stiles, and Roger E. Miller pp 12304–12316 DOI: 10.1021/jp074981e

A Computational Study of the Adsorption of Small Ag and Au Nanoclusters on Graphite Jukka-Pekka Jalkanen, Marjo Halonen, Delia Fernández-Torre, Kari Laasonen, and Lauri Halonen pp 12317–12326 DOI: 10.1021/jp074969m

Large-Scale Motions and Electrostatic Properties of Furin and HIV-1 Protease V. Carnevale, S. Raugei, C. Micheletti, and P. Carloni pp 12327–12332 DOI: 10.1021/jp0751716 Supporting Info

Organophosphonate Self-Assembled Monolayers for Gate Dielectric Surface Modification of Pentacene-Based Organic Thin-Film Transistors: A Comparative Study Joseph E. McDermott, Matthew McDowell, Ian G. Hill, Jaehyung Hwang, Antoine Kahn, Steven L. Bernasek, and Jeffrey Schwartz pp 12333–12338 DOI: 10.1021/jp075177v

Effect of Formation Temperature and Roughness on Surface Potential of Octadecyltrichlorosilane Self-Assembled Monolayer on Silicon Surfaces Brian G. Bush, Frank W. DelRio, Justin Opatkiewicz, Roya Maboudian, and Carlo Carraro pp 12339–12343 DOI: 10.1021/jp075392b

Configuration and Internal Dynamics of CH2ClF···Krypton Paolo Ottaviani, Biagio Velino, and Walther Caminati pp 12344–12348 DOI: 10.1021/jp075552j Supporting Info

Atomistic Simulation of the DNA Helix−Coil Transition Stefano Piana pp 12349–12354 DOI: 10.1021/jp0756552 Supporting Info

Infrared Spectroscopy of Small Sodium-Doped Water Clusters: Interaction with the Solvated Electron Udo Buck, Ingo Dauster, Bing Gao and Zhi-feng Liu pp 12355–12362 DOI: 10.1021/jp075717o

Isotopomeric Conformational Changes in the Anisole−Water Complex: New Insights from HR-UV Spectroscopy and Theoretical Studies Massimiliano Pasquini, Nicola Schiccheri, Giovanni Piani, Giangaetano Pietraperzia, Maurizio Becucci, Malgorzata Biczysko, Michele Pavone, and Vincenzo Barone pp 12363–12371 DOI: 10.1021/jp0757558

Specific Binding of Different Vesicle Populations by the Hybridization of Membrane-Anchored DNA Paul A. Beales and T. Kyle Vanderlick pp 12372–12380 DOI: 10.1021/jp075792z Supporting Info

Influence of End Group and Surface Structure on the Current−Voltage Characteristics of Alkanethiol Monolayers on Au(111) Jian-guo Wang and Annabella Selloni pp 12381–12385 DOI: 10.1021/jp075875f

Optical Spectroscopy of Potassium-Doped Argon Clusters. Experiments and Quantum-Chemistry Calculations Johann Nagl, Andreas W. Hauser, Gerald Auböck, Carlo Callegari, and Wolfgang E. Ernst pp 12386–12397 DOI: 10.1021/jp075951e

O Atom Induced Gradual Deconstruction of the 23 × √3 Au(111) Surface K. D. Gibson and S. J. Sibener pp 12398–12401 DOI: 10.1021/jp0759729

Tandem Repeating Modular Proteins Avoid Aggregation in Single Molecule Force Spectroscopy Experiments Lorna Dougan and Julio M. Fernandez pp 12402–12408 DOI: 10.1021/jp076095+

Modeling Competitive Interactions in Proteins: Vibrational Spectroscopy of M+(n-methylacetamide)1(H2O)n=0-3, M = Na and K, in the 3 μm Region Dorothy J. Miller and James M. Lisy pp 12409–12416 DOI: 10.1021/jp073521i

Determining the Partial Photoionization Cross-Sections of Ethyl Radicals B. L. FitzPatrick, M. Maienschein-Cline, and L. J. Butler, S.-H. Lee, J. J. Lin pp 12417–12422 DOI: 10.1021/jp073828h

Density Dependent Friction of Lipid Monolayers M. P. Goertz, B. L. Stottrup, J. E. Houston, and X.-Y. Zhu pp 12423–12426 DOI: 10.1021/jp074073h

Low-Energy Electron-Induced Processes in Fluorinated Copper Phthalocyanine Films Observed by F- Desorption: Why So Little Damage? D. Menzel, P. Cloutier, L. Sanche, and T. E. Madey pp 12427–12433 DOI: 10.1021/jp074269h

Density Functional Theory Analysis of Molybdenum Isotope Fractionation Colin L. Weeks, Ariel D. Anbar, Laura E. Wasylenki, and Thomas G. Spiro pp 12434–12438 DOI: 10.1021/jp074318q Supporting Info

Interaction Thresholds for Adsorption of Quantum Gases on Surfaces and within Pores of Various Shapes Hye-Young Kim, Silvina M. Gatica, Milton W. Cole pp 12439–12446 DOI: 10.1021/jp074354p

Partition Theory: A Very Simple Illustration Morrel H. Cohen, Adam Wasserman, Kieron Burke pp 12447–12453 DOI: 10.1021/jp0743370

Electronic States of a Single Layer of Pentacene: Standing-Up and Flat-Lying Configurations Maria Grazia Betti, Aloke Kanjilal, and Carlo Mariani pp 12454–12457 DOI: 10.1021/jp074365i

Advanced Correlation Functionals: Application to Bulk Materials and Localized Systems P. García-González, J. J. Fernández, Andrea Marini, and Angel Rubio pp 12458–12465 DOI: 10.1021/jp0746998

Vibrational Spectroscopy and Dynamics in the CH-Stretch Region of Fluorene by IVR-Assisted, Ionization-Gain Stimulated Raman Spectroscopy Taiho Kim and Peter M. Felker pp 12466–12470 DOI: 10.1021/jp075053i

Static Dipole Polarizability of Ytterbium Peng Zhang and Alexander Dalgarno pp 12471–12476 DOI: 10.1021/jp0750856

Fragmentation Dynamics of Size-Selected Pyrrole Clusters Prepared by Electron Impact Ionization: Forming a Solvated Dimer Ion Core Václav Profant, Viktoriya Poterya, and Michal Fárník, Petr Slavíek, Udo Buck pp 12477–12486 DOI: 10.1021/jp0751561

Electron−Atom Superelastic Scattering in Magnesium at Millielectron Volt Energies T. Baynard, A. C. Reber, R. F. Niedziela, S. A. Darveau, B. Prutzman, and R. S. Berry pp 12487–12494 DOI: 10.1021/jp075583e

Ground State Potential Energy Curve and Dissociation Energy of MgH Alireza Shayesteh, Robert D. E. Henderson, Robert J. Le Roy, and Peter F. Bernath pp 12495–12505 DOI: 10.1021/jp075704a Supporting Info

Incorporation of Inhomogeneous Ion Diffusion Coefficients into Kinetic Lattice Grand Canonical Monte Carlo Simulations and Application to Ion Current Calculations in a Simple Model Ion Channel Hyonseok Hwang, George C. Schatz and Mark A. Ratner pp 12506–12512 DOI: 10.1021/jp075838o

New Insights into the Reaction Mechanisms of Phenylium Ions with Benzene Daniela Ascenzi, Nives Cont, Graziano Guella, Pietro Franceschi, and Paolo Tosi pp 12513–12523 DOI: 10.1021/jp075860h

Temperature-Dependent Femtosecond Photoinduced Desorption in CO/Pd(111) Paul Szymanski, Alex L. Harris, and Nicholas Camillone III pp 12524–12533 DOI: 10.1021/jp075923w

Contrasting Singlet−Triplet Dynamical Behavior of Two Vibrational Levels of the Acetylene S1 2131B2 Polyad Wilton L. Virgo, Kyle L. Bittinger, Adam H. Steeves, and Robert W. Field pp 12534–12537 DOI: 10.1021/jp0760399

On the Role of Scattering Resonances in the F + HD Reaction Dynamics D. De Fazio, S. Cavalli, V. Aquilanti, A. A. Buchachenko, and T. V. Tscherbul pp 12538–12549 DOI: 10.1021/jp0759473

Polymorphism and Phase Control in Titanyl Phthalocyanine Thin Films Grown by Supersonic Molecular Beam Deposition Nicola Coppedè, Tullio Toccoli, Alessia Pallaoro, Fabrizio Siviero, Karsten Walzer, Marco Castriota, Enzo Cazzanelli, and Salvatore Iannotta pp 12550–12558 DOI: 10.1021/jp075939m

Monosolvation of R-1-Phenyl-2,2,2-trifluoroethanol with Amines: Configurational Effects on the Excitation, Ionization, and Fragmentation of Diastereomeric Complexes Anna Giardini, Gianfranco Cattenacci, Alessandra Paladini, Susanna Piccirillo, Mauro Satta, Flaminia Rondino, and Maurizio Speranza pp 12559–12563 DOI: 10.1021/jp075945i Supporting Info

An Optimized Algebraic Basis for Molecular Potentials Andrea Bordoni and Nicola Manini pp 12564–12569 DOI: 10.1021/jp075961f

Structure, Vibrations and Raman Modes in Electron Doped Metal Phthalocyanines Jaroslav Tóbik and Erio Tosatti pp 12570–12576 DOI: 10.1021/jp075944q Supporting Info

Concentration−Temperature Dependencies of Structural Relaxation Time in Trehalose−Water Solutions by Brillouin Inelastic UV Scattering S. Di Fonzo, C. Masciovecchio, F. Bencivenga, A. Gessini, D. Fioretto, L. Comez, A. Morresi, M. E. Gallina, O. De Giacomo, and A. Cesàro pp 12577–12583 DOI: 10.1021/jp075982+

Dynamics of Water Confined on a TiO2 (Anatase) Surface Andrey A. Levchenko, Alexander I. Kolesnikov, Nancy L. Ross, Juliana Boerio-Goates, Brian F. Woodfield, Guangshe Li, and Alexandra Navrotsky pp 12584–12588 DOI: 10.1021/jp076033j Supporting Info

Hydrogen and Coordination Bonding Supramolecular Structures of Trimesic Acid on Cu(110) Thomas Classen, Magalí Lingenfelder, Yeliang Wang, Rishav Chopra, Chariya Virojanadara, Ulrich Starke, and Giovanni Costantini, Guido Fratesi, Stefano Fabris, Stefano de Gironcoli, and Stefano Baroni, Sam Haq and Rasmita Raval, Klaus Kern pp 12589–12603 DOI: 10.1021/jp076037o

Quantum Study of Peroxidic Bonds and Torsional Levels for ROOR‘ Molecules (R, R‘ = H, F, Cl, NO, CN) Glauciete S. Maciel, Ana Carla P. Bitencourt, Mirco Ragni, and Vincenzo Aquilanti pp 12604–12610 DOI: 10.1021/jp076017m Supporting Info

Analysis of Molecular Hydrogen Formation on Low-Temperature Surfaces in Temperature Programmed Desorption Experiments G. Vidali, V. Pirronello, L. Li, J. Roser, G. Manicó, E. Congiu, H. Mehl, A. Lederhendler, H. B. Perets, J. R. Brucato, and O. Biham pp 12611–12619 DOI: 10.1021/jp0760657

Direct Images of the Virtual Source in a Supersonic Expansion Thomas Reisinger, Gianangelo Bracco, Stefan Rehbein, Günter Schmahl, Wolfgang E. Ernst, and Bodil Holst pp 12620–12628 DOI: 10.1021/jp076102u

In Situ Photolysis of CD3I in Solid Orthodeuterium Mizuho Fushitani, Yuki Miyamoto, Hiromichi Hoshina, and Takamasa Momose pp 12629–12634 DOI: 10.1021/jp0761113

Determining the Energy Gap between the Cis and Trans Isomers of HO3- Using Geometry Optimization within the Anti-Hermitian Contracted Schrödinger and Coupled Cluster Methods David A. Mazziotti pp 12635–12640 DOI: 10.1021/jp076097u

Kinetic and Mechanistic Studies of the Electrocatalytic Reduction of O2 to H2O with Mononuclear Cu Complexes of Substituted 1,10-Phenanthrolines Charles C. L. McCrory, Xavier Ottenwaelder, T. Daniel P. Stack, and Christopher E. D. Chidsey pp 12641–12650 DOI: 10.1021/jp076106z Supporting Info

Method for Efficient Computation of the Density of States in Water-Explicit Biopolymer Simulations on a Lattice Bryan A. Patel, Pablo G. Debenedetti, and Frank H. Stillinger pp 12651–12658 DOI: 10.1021/jp0761970

High-Resolution Continuous-Wave-Diode Laser Cavity Ring-Down Spectroscopy of the Hydrogen Fluoride Dimer in a Pulsed Slit Jet Expansion: Two Components of the N = 2 Triad near 1.3 μm Michael Hippler, Lars Oeltjen, and Martin Quack pp 12659–12668 DOI: 10.1021/jp076894s

Dispersion of Single-Walled Carbon Nanotubes with an Extended Diazapentacene Derivative Aurelio Mateo-Alonso, Christian Ehli, Kok Hao Chen, Dirk M. Guldi, and Maurizio Prato pp 12669–12673 DOI: 10.1021/jp0765648

Molecular Assembly of Rubrene on a Metal/Metal Oxide Nanotemplate Fabio Cicoira, Jill A. Miwa, Dmitrii F. Perepichka, and Federico Rosei pp 12674–12678 DOI: 10.1021/jp076090c

State-Resolved Reactivity of CH4(2ν3) on Pt(111) and Ni(111): Effects of Barrier Height and Transition State Location R. Bisson, M. Sacchi, T. T. Dang, B. Yoder, P. Maroni, and R. D. Beck pp 12679–12683 DOI: 10.1021/jp076082w

Unraveling the Absorption Spectra of Alkali Metal Atoms Attached to Helium Nanodroplets Oliver Bünermann, Georg Droppelmann, Alberto Hernando, Ricardo Mayol, and Frank Stienkemeier pp 12684–12694 DOI: 10.1021/jp0760760

Squeezing a Helium Nanodroplet with a Rydberg Electron F. Ancilotto, M. Pi, R. Mayol, M. Barranco, and K. K. Lehmann pp 12695–12701 DOI: 10.1021/jp076069b

Double-Trap Kinetic Equation for the Oxygen Reduction Reaction on Pt(111) in Acidic Media Jia X. Wang, Junliang Zhang, and Radoslav R. Adzic pp 12702–12710 DOI: 10.1021/jp076104e

Study of HCl Clusters in Helium Nanodroplets: Experiments and ab Initio Calculations as Stepping Stones from Gas Phase to Bulk Dmitry Skvortsov, Myong Yong Choi, and Andrey F. Vilesov pp 12711–12716 DOI: 10.1021/jp076123o Supporting Info

2-D Islanding of Dodecane on an Au(111) Surface: An Investigation Using He Beam Reflectivity and Monte Carlo Modeling Timothy C. Arlen, Craig J. D. Webster, and Peter V. Schwartz pp 12717–12720 DOI: 10.1021/jp076122w

Deciphering Structural Domains of Alkanethiol Self-Assembled Configurations by Friction Force Microscopy Carmen Munuera, Esther Barrena, and Carmen Ocal pp 12721–12726 DOI: 10.1021/jp076127t

Structural Characterization of Aldehyde-Terminated Self-Assembled Monolayers Alexandru Riposan, Yan Li, Yih Horng Tan, Giulia Galli, and Gang-yu Liu pp 12727–12739 DOI: 10.1021/jp076124g

Structure and Energetics of Diphenylalanine Self-Assembling on Cu(110) Giulia Tomba, Magalí Lingenfelder, Giovanni Costantini, Klaus Kern, Florian Klappenberger, Johannes V. Barth, Lucio Colombi Ciacchi, and Alessandro De Vita pp 12740–12748 DOI: 10.1021/jp076205c Supporting Info

Unraveling Excited States of Doped Helium Clusters Tatjana Škrbić, Saverio Moroni, and Stefano Baroni pp 12749–12753 DOI: 10.1021/jp076193v

The Hydrogen Peroxide−Rare Gas Systems: Quantum Chemical Calculations and Hyperspherical Harmonic Representation of the Potential Energy Surface for Atom−Floppy Molecule Interactions Patricia R. P. Barreto, Alessandra F. A. Vilela, Andrea Lombardi, Glauciete S. Maciel, Federico Palazzetti, and Vincenzo Aquilanti pp 12754–12762 DOI: 10.1021/jp076268v Supporting Info

Hydrogen Molecule in the Small Dodecahedral Cage of a Clathrate Hydrate: Quantum Translation−Rotation Dynamics at Higher Excitation Energies Minzhong Xu, Francesco Sebastianelli, and Zlatko Baić pp 12763–12771 DOI: 10.1021/jp076296d

Dielectrophoretic Trapping of Single Bacteria at Carbon Nanofiber Nanoelectrode Arrays Prabhu U. Arumugam, Hua Chen, Alan M. Cassell, and Jun Li pp 12772–12777 DOI: 10.1021/jp076346e Supporting Info

Adsorption of Benzene on Coinage Metals: A Theoretical Analysis Using Wavefunction-Based Methods Riccarda Caputo, Brian P. Prascher, Volker Staemmler, Paul S. Bagus, and Christof Wöll pp 12778–12784 DOI: 10.1021/jp076339q

Inelastic Scattering Dynamics of Ar from a Perfluorinated Self-Assembled Monolayer Surface Saulo A. Vázquez, John R. Morris, Asif Rahaman, Oleg A. Mazyar, Grigoriy Vayner, Srirangam V. Addepalli, William L. Hase, and Emilio Martínez-Núñez pp 12785–12794 DOI: 10.1021/jp076431m

Dissociative Photodetachment Studies of I2-·Ar: Coincident Imaging of Two- and Three-Body Product Channels Kathryn E. Kautzman, Paul E. Crider, David E. Szpunar, and Daniel M. Neumark pp 12795–12801 DOI: 10.1021/jp0765401

On the Role of Methyl Torsional Modes in the Intersystem Crossing Dynamics of Isolated Molecules Leonardo Alvarez-Valtierra, Xue-Qing Tan, and David W. Pratt pp 12802–12809 DOI: 10.1021/jp076568c

Finite-Temperature Effects on the Stability and Infrared Spectra of HCl(H2O)6 Clusters U. F. T. Ndongmouo, M.-S. Lee, R. Rousseau, F. Baletto, and S. Scandolo pp 12810–12815 DOI: 10.1021/jp0765603

Negative Thermal Expansion in Single-Component Systems with Isotropic Interactions Mikael C. Rechtsman, Frank H. Stillinger, and Salvatore Torquato pp 12816–12821 DOI: 10.1021/jp076859l

Interactions in Diatomic Dimers Involving Closed-Shell Metals Konrad Patkowski, Rafał Podeszwa, and Krzysztof Szalewicz pp 12822–12838 DOI: 10.1021/jp076412c Supporting Info

Rovibrational Energy Transfer in the 4νCH Manifold of Acetylene, Viewed by IR−UV Double Resonance Spectroscopy. 5. Detailed Kinetic Model Mark A. Payne, Angela P. Milce, Michael J. Frost, and Brian J. Orr pp 12839–12853 DOI: 10.1021/jp0767617

High-Resolution Mapping of the Electrostatic Potential in Organic Thin-Film Transistors by Phase Electrostatic Force Microscopy Paolo Annibale, Cristiano Albonetti, Pablo Stoliar, and Fabio Biscarini pp 12854–12858 DOI: 10.1021/jp709590p

Issue 50

K-39 Quadrupolar and Chemical Shift Tensors for Organic Potassium Complexes and Diatomic Molecules Philip K. Lee, Rebecca P. Chapman, Lei Zhang, Jiaxin Hu, Leonard J. Barbour, Elizabeth K. Elliott, George W. Gokel, and David L. Bryce pp 12859–12863 DOI: 10.1021/jp0774239 Supporting Info

Hf3 Cluster Is Triply (σ-, π-, and δ-) Aromatic in the Lowest D3h, 1A1‘ State Boris B. Averkiev and Alexander I. Boldyrev pp 12864–12866 DOI: 10.1021/jp077528b Supporting Info

Another Look at Magic-Angle-Detected Fluorescence and Emission Anisotropy Decays in Fluorescence Microscopy Jacek J. Fisz pp 12867–12870 DOI: 10.1021/jp0775855

Equilibrium Constants in Reactions of 2-Aminoethanol and Ammonia with Isophthalaldehyde and Terephthalaldehyde E. Kulla and P. Zuman pp 12871–12877 DOI: 10.1021/jp0755692 Supporting Info

Dynamics of Ultrafast Intramolecular Charge Transfer with 1-tert-Butyl-6-cyano-1,2,3,4-tetrahydroquinoline (NTC6) in n-Hexane and Acetonitrile Sergey I. Druzhinin, Sergey A. Kovalenko, Tamara Senyushkina, and Klaas A. Zachariasse pp 12878–12890 DOI: 10.1021/jp074983z Supporting Info

Solvent Dependence of Absorption and Emission Spectra of Ru(bpy)2(CN)2: Experiment and Explanation Based on Electronic Structure Theory Lajos Fodor, György Lendvay, and Attila Horváth pp 12891–12900 DOI: 10.1021/jp075615y Supporting Info

Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies? Victor N. Nemykin, Ryan G. Hadt, Rodion V. Belosludov, Hiroshi Mizuseki, and Yoshiyuki Kawazoe pp 12901–12913 DOI: 10.1021/jp0759731 Supporting Info

A Monte Carlo Study of Isomers and Structural Evolution in Benzene−Cyclohexane Clusters: (C6H6)(C6H12)n, n = 3−7, 12 David C. Easter, Jessica A. Roof, and Laura Jeanne Butts pp 12914–12931 DOI: 10.1021/jp075214i Supporting Info

Interstellar Molecule CCCN May Be Formed by Charge-Stripping of [CCCN]- in the Gas Phase, and When Energized, Undergoes Loss of C with Partial Carbon Scrambling Micheal J. Maclean, Mark Fitzgerald, and John H. Bowie pp 12932–12937 DOI: 10.1021/jp076315j Supporting Info

Density Functional Theory Study of Small Vanadium Oxide Clusters Elena Jakubikova, Anthony K. Rappé, and Elliot R. Bernstein pp 12938–12943 DOI: 10.1021/jp0745844

Optical Energy Transport and Interactions between the Excitations in a Coumarin−Perylene Bisimide Dendrimer Ramūnas Augulis, Audrius Pugžlys, Johannes H. Hurenkamp, Ben L. Feringa, Jan H. van Esch, and Paul H. M. van Loosdrecht pp 12944–12953 DOI: 10.1021/jp075454y

Molecular Dynamics in Paramagnetic Materials as Studied by Magic-Angle Spinning 2H NMR Spectra Motohiro Mizuno, You Suzuki, Kazunaka Endo, Miwa Murakami, Masataka Tansho, and Tadashi Shimizu pp 12954–12960 DOI: 10.1021/jp075405l Supporting Info

Compartmental Analysis in Photophysics: Fluorescence Decay Kinetics and Identifiability Analysis of a Model for Successive Complexation Noël Boens and Eugene Novikov pp 12961–12965 DOI: 10.1021/jp0755950

Local Density Enhancement in Supercritical Carbon Dioxide Studied by Raman Spectroscopy M. Isabel Cabaço, S. Longelin, Y. Danten, and M. Besnard pp 12966–12971 DOI: 10.1021/jp0756707

Preparation, X-ray Crystallography, and Thermal Decomposition of Some Transition Metal Perchlorate Complexes of Hexamethylenetetramine Gurdip Singh, B. P. Baranwal, I. P. S. Kapoor, and Dinesh Kumar, Roland Fröhlich pp 12972–12976 DOI: 10.1021/jp077278z

Ab Initio Energies and Product Branching Ratios for the O + C3H6 Reaction Gary D. DeBoer, James A. Dodd pp 12977–12984 DOI: 10.1021/jp0755037 Supporting Info

Classification of Dynamic Vibronic Couplings in Vibrational Real-Time Spectra of a Thiophene Derivative by Few-Cycle Pulses Takayoshi Kobayashi, Zhuan Wang, Tetsuo Otsubo pp 12985–12994 DOI: 10.1021/jp076750d

Adipic and Malonic Acid Aqueous Solutions: Surface Tensions and Saturation Vapor Pressures Ilona Riipinen, Ismo K. Koponen, Göran P. Frank, Antti-Pekka Hyvärinen, Joonas Vanhanen, Heikki Lihavainen, Kari E. J. Lehtinen, Merete Bilde, and Markku Kulmala pp 12995–13002 DOI: 10.1021/jp073731v Supporting Info

Influence of Particle Aspect Ratio on the Midinfrared Extinction Spectra of Wavelength-Sized Ice Crystals Robert Wagner, Stefan Benz, Ottmar Möhler, Harald Saathoff, Martin Schnaiter, and Thomas Leisner pp 13003–13022 DOI: 10.1021/jp0741713

Photochemistry of the Indoor Air Pollutant Acetone on Degussa P25 TiO2 Studied by Chemical Ionization Mass Spectrometry Catherine M. Schmidt, Avram M. Buchbinder, Eric Weitz, and Franz M. Geiger pp 13023–13031 DOI: 10.1021/jp076745+ Supporting Info

Electrospray Mass Spectrometric Detection of Products and Short-Lived Intermediates in Aqueous Aerosol Microdroplets Exposed to a Reactive Gas S. Enami, C. D. Vecitis, J. Cheng, M. R. Hoffmann, and A. J. Colussi pp 13032–13037 DOI: 10.1021/jp075505r Supporting Info

Manipulation and Characterization of Aqueous Sodium Dodecyl Sulfate/Sodium Chloride Aerosol Particles Jariya Buajarern, Laura Mitchem, and Jonathan P. Reid pp 13038–13045 DOI: 10.1021/jp0764034

Mechanism of Thiol Oxidation by the Superoxide Radical Bruno Cardey, Sarah Foley, and Mironel Enescu pp 13046–13052 DOI: 10.1021/jp0731102 Supporting Info

Scaling in Nonstationary Voltammetry Representations Costas A. Anastassiou, Kim H. Parker, and Danny O'Hare pp 13053–13060 DOI: 10.1021/jp074585w Supporting Info

Multichannel Photoinduced Intramolecular Electron-Transfer Excitations in a Bis-naphthalimide Spermine Conjugate by Time-Dependent Density Functional Theory Juan-Qin Li and Xiang-Yuan Li pp 13061–13068 DOI: 10.1021/jp074883t

Tautomeric Forms of Azolide Anions: Vertical Electron Detachment Energies and Dyson Orbitals Junia Melin, Raman K. Singh, Manoj K. Mishra, and J. V. Ortiz pp 13069–13074 DOI: 10.1021/jp075496m

Bonding Analyses, Formation Energies, and Vibrational Properties of M−R2dtc Complexes (M = Ag(I), Ni(II), Cu(II), or Zn(II)) I. Georgieva and N. Trendafilova pp 13075–13087 DOI: 10.1021/jp075008a Supporting Info

Theoretical Study of Reaction Mechanisms of OH Radical with Toluene 1,2-Epoxide/2-Methyloxepin Rocío Cartas-Rosado and Miguel Castro pp 13088–13098 DOI: 10.1021/jp075052q

Theoretical Investigations of Oxygen-17 NMR Chemical Shifts to Discriminate among Helical Forms Itzam De Gortari, Marcelo Galván, Joel Ireta, Matthew Segall, Chris J. Pickard, and Mike Payne pp 13099–13105 DOI: 10.1021/jp0751817

Theoretical Analysis of the Electronic Properties of N3 Derivatives Maamar Rekhis, Frédéric Labat, Ourida Ouamerali, Ilaria Ciofini, and Carlo Adamo pp 13106–13111 DOI: 10.1021/jp075597k

O−H Bond Dissociation Enthalpies of Oximes: A Theoretical Assessment and Experimental Implications Sha-Sha Chong, Yao Fu, Lei Liu, and Qing-Xiang Guo pp 13112–13125 DOI: 10.1021/jp075699a Supporting Info

Carbon-13 Chemical Shift Tensors of Disaccharides: Measurement, Computation and Assignment Limin Shao, Jonathan R. Yates, and Jeremy J. Titman pp 13126–13132 DOI: 10.1021/jp075921b

Geometry and Stability of BenCm (n = 1−10; m = 1, 2, ..., to 11 − n) Clusters Mohammed M. Ghouri, Lakshmi Yareeda, and Daniela S. Mainardi pp 13133–13147 DOI: 10.1021/jp075931c

Computational Study on the Structures of the [H, Si, N, C, O] Isomers: Possible Species of Interstellar Interest Matthew R. Dover and Corey J. Evans pp 13148–13156 DOI: 10.1021/jp076289p Supporting Info

Computational Study of Iron(II) Systems Containing Ligands with Nitrogen Heterocyclic Groups R. A. Kirgan and D. P. Rillema pp 13157–13162 DOI: 10.1021/jp076334t Supporting Info

Adiabatic Capture Theory Applied to N + NH → N2 + H at Low Temperature Terry J. Frankcombe and Gunnar Nyman pp 13163–13167 DOI: 10.1021/jp076422d

Automated Exploration of Adsorption Structures of an Organic Molecule on RuH2−BINAP by the ONIOM Method and the Scaled Hypersphere Search Method Satoshi Maeda and Koichi Ohno pp 13168–13171 DOI: 10.1021/jp709874f

Influence of Intermolecular Interactions on the Mössbauer Quadrupole Splitting of Organotin(IV) Compounds as Studied by DFT Calculations Szilvia Kárpáti, Roland Szalay, Attila G. Császár, Károly Süvegh, and Sándor Nagy pp 13172–13181 DOI: 10.1021/jp075628b Supporting Info

Resonance Raman Intensity Analysis of the Excited-State Proton-Transfer Dynamics of 2-Hydroxybenzaldehyde in the Charge-Transfer/Proton-Transfer Absorption Band Xue-Lian Jiang, Ke-Mei Pei, Hui-Gang Wang, Xuming Zheng, Wei-Hai Fang, and David Lee Phillips pp 13182–13192 DOI: 10.1021/jp0750506 Supporting Info

Ab Initio Study of Low-Lying Electronic States of SnCl2+ Edmond P. F. Lee, John M. Dyke, Wan-ki Chow, Daniel K. W. Mok, and Foo-tim Chau pp 13193–13199 DOI: 10.1021/jp073983w

Theoretical Study of the Benzyl + O2 Reaction: Kinetics, Mechanism, and Product Branching Ratios Yoshinori Murakami, Tatsuo Oguchi, Kohtaro Hashimoto, and Yoshio Nosaka pp 13200–13208 DOI: 10.1021/jp075369q

Computational Study of the Enthalpies of Formation, ΔfH°, and Mean Bond Enthalpies, mBEs, of H4-nEXn0/- and H3-nEXn+/0 (E = C, B; X = F−I) Ines Raabe, Daniel Himmel, and Ingo Krossing pp 13209–13217 DOI: 10.1021/jp073725z Supporting Info

New Insights into the Bromination Reaction for a Series of Alkenes - A Computational Study Shahidul M. Islam and Raymond A. Poirier pp 13218–13232 DOI: 10.1021/jp075674b Supporting Info

Bonding of CO and NO to NiO(100): a Strategy for Obtaining Accurate Adsorption Energies Imed Mehdaoui and Thorsten Klüner pp 13233–13237 DOI: 10.1021/jp075703i

Van der Waals Complexes of Cu, Ag, and Au with Hydrogen Sulfide. The Bonding Character Jaroslav Granatier and Miroslav Urban, Andrzej J. Sadlej pp 13238–13244 DOI: 10.1021/jp0757098

A Quantitative Scale for the Extent of Conjugation of the Amide Bond. Amidity Percentage as a Chemical Driving Force Zoltán Mucsi, Alex Tsai, Milan Szori, Gregory A. Chass, Béla Viskolcz, and Imre G. Csizmadia pp 13245–13254 DOI: 10.1021/jp0759325 Supporting Info

A Theoretical Study on the Electronic Structure of Au−XO(0,-1,+1) (X = C, N, and O) Complexes: Effect of an External Electric Field Frederik Tielens, Lourdes Gracia, Victor Polo, and Juan Andrés pp 13255–13263 DOI: 10.1021/jp076089d Supporting Info

Performance of the Spin-Flip and Multireference Methods for Bond Breaking in Hydrocarbons: A Benchmark Study Anna A. Golubeva, Alexandr V. Nemukhin, Stephen J. Klippenstein, Lawrence B. Harding, and Anna I. Krylov pp 13264–13271 DOI: 10.1021/jp0764079

Comparison of ab Initio and DFT Electronic Structure Methods for Peptides Containing an Aromatic Ring: Effect of Dispersion and BSSE Ashley E. Shields and Tanja van Mourik pp 13272–13277 DOI: 10.1021/jp076496p Supporting Info

Some Comments on Valence Bond Representations for the Radical Exchange Reaction X• + R:Y → X:R + Y• Richard D. Harcourt, Karin Schaefer, and Michelle L. Coote pp 13278–13282 DOI: 10.1021/jp076864p Supporting Info

Issue 51

IR−IR−UV Hole-Burning: Conformation Specific IR Spectra in the Face of UV Spectral Overlap V. Alvin Shubert and Timothy S. Zwier pp 13283–13286 DOI: 10.1021/jp0775606

Hydrogen Bonding in Protonated Water Clusters: An Atoms-in-Molecules Perspective R. Parthasarathi, V. Subramanian, and N. Sathyamurthy pp 13287–13290 DOI: 10.1021/jp0775909

Thermal Behavior of 1,1-Diamino-2,2-dinitroethylene Xue-zhong Fan, Ji-zhen Li, and Zi-ru Liu pp 13291–13295 DOI: 10.1021/jp075889l

Imaging the Dynamics of Reactions between Cl Atoms and the Cyclic Ethers Oxirane and Oxetane Julie K. Pearce, Bertrand Retail, Stuart J. Greaves, Rebecca A. Rose, and Andrew J. Orr-Ewing pp 13296–13304 DOI: 10.1021/jp0773684

Crossed Molecular Beam Study on the Reaction of Boron Atoms, B(2Pj), with Allene, H2CCCH2(X1A1) Fangtong Zhang, Hui Lun Sun, Agnes H. H. Chang, Xibin Gu, and Ralf I. Kaiser pp 13305–13310 DOI: 10.1021/jp076341h

Photophysics of a Xanthenic Derivative Dye Useful as an “On/Off” Fluorescence Probe Luis Crovetto, Jose M. Paredes, Ramon Rios, Eva M. Talavera, and Jose M. Alvarez-Pez pp 13311–13320 DOI: 10.1021/jp077249o Supporting Info

Collisions of Highly Vibrationally Excited Pyrazine (Evib = 37 900 cm-1) with HOD: State-Resolved Probing of Strong and Weak Collisions Daniel K. Havey, Qingnan Liu, Ziman Li, Michael Elioff, and Amy S. Mullin pp 13321–13329 DOI: 10.1021/jp076023i

Competition between Photochemistry and Energy Transfer in UV-Excited Diazabenzenes. 4. UV Photodissociation of 2,3-, 2,5-, and 2,6-Dimethylpyrazine Andrew M. Duffin, Jeremy A. Johnson, Mark A. Muyskens, and Eric T. Sevy pp 13330–13338 DOI: 10.1021/jp0762471

Reactions of Sulfur Dioxide with Neutral Vanadium Oxide Clusters in the Gas Phase. I. Density Functional Theory Study Elena Jakubikova and Elliot R. Bernstein pp 13339–13346 DOI: 10.1021/jp076439w

Vibronic Structure and Ion Core Interactions in Rydberg States of Diazomethane: An Experimental and Theoretical Investigation Igor Fedorov, Lucas Koziol, Guosheng Li, Hanna Reisler, and Anna I. Krylov pp 13347–13357 DOI: 10.1021/jp0768064

Gas-Phase Electronic Spectra of Two Substituted Benzene Cations: Phenylacetylene+ and 4-Fluorostyrene+ T. Pino, S. Douin, N. Boudin, and Ph. Bréchignac pp 13358–13364 DOI: 10.1021/jp073381c

Trapping and Release of CO2 Guest Molecules by Amorphous Ice S. Malyk, G. Kumi, H. Reisler, and C. Wittig pp 13365–13370 DOI: 10.1021/jp074083i

Raman Investigation of the CO2 Complex Formation in CO2−Acetone Mixtures M. Besnard, M. Isabel Cabaço, S. Longelin, T. Tassaing, and Y. Danten pp 13371–13379 DOI: 10.1021/jp0756653

Matrix Isolation Infrared Spectroscopic and Density Functional Theory Studies on the Reactions of Yttrium and Lanthanum Hydrides with Carbon Monoxide Yun-Lei Teng and Qiang Xu pp 13380–13386 DOI: 10.1021/jp076053l

Probing the Dependence of Long-Range, Four-Atom Interactions on Intermolecular Orientation. 1. Molecular Hydrogen and Iodine Monochloride Joshua P. Darr, Andrew C. Crowther, and Richard A. Loomis, Sara E. Ray and Anne B. McCoy pp 13387–13396 DOI: 10.1021/jp076465u

Ozone Reactions with Alkaline-Earth Metal Cations and Dications in the Gas Phase: Room-Temperature Kinetics and Catalysis S. Feil, G. K. Koyanagi, A. A. Viggiano, and D. K. Bohme pp 13397–13402 DOI: 10.1021/jp076855g

8-Hydroxyquinoline Monomer, Water Adducts, and Dimer. Environmental Influences on Structure, Spectroscopic Properties, and Relative Stability of Cis and Trans Conformers Mario Amati, Sandra Belviso, Pier Luigi Cristinziano, Camilla Minichino, and Francesco Lelj, Iolinda Aiello, Massimo La Deda, and Mauro Ghedini pp 13403–13414 DOI: 10.1021/jp074510s Supporting Info

Gas-Phase Structure of a π-Allyl−Palladium Complex: Efficient Infrared Spectroscopy in a 7 T Fourier Transform Mass Spectrometer Joost M. Bakker, Thierry Besson, Joël Lemaire, Debora Scuderi, and Philippe Maître pp 13415–13424 DOI: 10.1021/jp074935e

Electronic Structure and Photoionization and Dissociation Processes of Bis(trifluoromethoxy)disulfurylperoxide, CF3OS(O)2OOS(O)2OCF3 Maofa Ge, Li Yao, and Dianxun Wang pp 13425–13431 DOI: 10.1021/jp0753326

Mechanistic Study on the Enantiodifferentiating Anti-Markovnikov Photoaddition of Alcohols to 1,1-Diphenyl-1-alkenes in Near-Critical and Supercritical Carbon Dioxide Yasuhiro Nishiyama, Masayuki Kaneda, Sadayuki Asaoka, Ryota Saito, Tadashi Mori, Takehiko Wada, and Yoshihisa Inoue pp 13432–13440 DOI: 10.1021/jp076179i

Fluorinated Diphenylpolyenes: Crystal Structures and Emission Properties Yoriko Sonoda, Midori Goto, Seiji Tsuzuki, and Nobuyuki Tamaoki pp 13441–13451 DOI: 10.1021/jp0766104 Supporting Info

Resonance Raman Spectroscopy and Quantum-Chemical Calculations of Push−Pull Molecules: 4-Hydroxy-4‘-nitroazobenzene and Its Anion Rômulo A. Ando, José L. Rodríguez-Redondo, A. Sastre-Santos, Fernando Fernández-Lázaro, Gianluca C. Azzellini, Antonio C. Borin, and Paulo S. Santos pp 13452–13456 DOI: 10.1021/jp077034e

Optical Heterodyne Detected Accumulated Acoustic Grating Responses in Near Supercritical Fluids Jian Peng and Lawrence D. Ziegler pp 13457–13465 DOI: 10.1021/jp0771771

Overtone-Induced Degradation of Perfluorinated Alcohols in the Atmosphere Cora J. Young and D. J. Donaldson pp 13466–13471 DOI: 10.1021/jp075607h Supporting Info

Covalent and Ionic Nature of the Dative Bond and Account of Accurate Ammonia Borane Binding Enthalpies Joshua A. Plumley and Jeffrey D. Evanseck pp 13472–13483 DOI: 10.1021/jp074937z Supporting Info

Conformational Structure of Some Trimeric and Pentameric Structural Units of Heparin Milan Remko and Claus-Wilhelm von der Lieth pp 13484–13491 DOI: 10.1021/jp075330l Supporting Info

Topological Features of Both Electron Density and Electrostatic Potential in the Bis(thiosemicarbazide)zinc(II) Dinitrate Complex Sladjana B. Novaković, Goran A. Bogdanović, Bernard Fraisse, Nour Eddine Ghermani, Nouzha Bouhmaida, and Anne Spasojević-de Biré pp 13492–13505 DOI: 10.1021/jp075456i Supporting Info

Effect of Cooperative Hydrogen Bonding in Azo−Hydrazone Tautomerism of Azo Dyes Alimet Sema Özen, Pemra Doruker, and Viktorya Aviyente pp 13506–13514 DOI: 10.1021/jp0755645 Supporting Info

Molecular Simulation of the Hydration of Ethene to Ethanol Using Ab Initio Potentials and Free Energy Curves S. Tolosa Arroyo, J. C. Corchado Martin-Romo, A. Hidalgo Garcia, and J. A. Sansón Martín pp 13515–13520 DOI: 10.1021/jp0757661

Modeling Metal Cation−Phosphate Interactions in Nucleic Acids in the Gas Phase via Alkali Metal Cation−Triethyl Phosphate Complexes Chunhai Ruan, Hai Huang, and M. T. Rodgers pp 13521–13527 DOI: 10.1021/jp076449x Supporting Info

Self-Interaction Corrected Density Functional Theory for the Study of Intramolecular Electron Transfer Dynamics in Radical Carbocations Ivano Tavernelli pp 13528–13536 DOI: 10.1021/jp0767056

π−H···O Hydrogen Bonds: Multicenter Covalent π−H Interaction Acts as the Proton-Donating System Sławomir Janusz Grabowski pp 13537–13543 DOI: 10.1021/jp076990t

Chromium-Doped Germanium Clusters CrGen (n = 1−5): Geometry, Electronic Structure, and Topology of Chemical Bonding Xin-Juan Hou, G. Gopakumar, Peter Lievens, and Minh Tho Nguyen pp 13544–13553 DOI: 10.1021/jp0773233 Supporting Info

Reactions of Hydrogen Atom with Hydrogen Peroxide Benjamin A. Ellingson, Daniel P. Theis, Oksana Tishchenko, Jingjing Zheng, and Donald G. Truhlar pp 13554–13566 DOI: 10.1021/jp077379x Supporting Info

Experimental and Computational Studies of Nuclear Substituted 1,1‘-Dimethyl-2,2‘-Bipyridinium Tetrafluoroborates Dong Zhang, João P. Telo, Chen Liao, Sean E. Hightower, and Edward L. Clennan pp 13567–13574 DOI: 10.1021/jp074323u Supporting Info

Theoretical Analysis of Concerted and Stepwise Mechanisms of Diels−Alder Reactions of Butadiene with Silaethylene and Disilene Hiroaki Wakayama and Shogo Sakai pp 13575–13582 DOI: 10.1021/jp074391g

Theoretical Studies on Hydrogen Bonding, NMR Chemical Shifts and Electron Density Topography in α, β and γ-Cyclodextrin Conformers Rahul V. Pinjari, Kaustubh A. Joshi, and Shridhar P. Gejji pp 13583–13589 DOI: 10.1021/jp074539w Supporting Info

Ionized State of Hydroperoxy Radical−Water Hydrogen-Bonded Complex: (HO2−H2O)+ Ravi Joshi, Tapan K. Ghanty, Sergej Naumov, and Tulsi Mukherjee pp 13590–13594 DOI: 10.1021/jp074194h

One-Electron Oxidation and Reduction Potentials of Nitroxide Antioxidants: A Theoretical Study Jennifer L. Hodgson, Mansoor Namazian, Steven E. Bottle, and Michelle L. Coote pp 13595–13605 DOI: 10.1021/jp074250e Supporting Info

Superelectrophilic Activation of 4-Heterocyclohexanones. Implications for Polymer Synthesis. A Theoretical Study Alfredo Lopez Lira, Mikhail Zolotukhin, Lioudmila Fomina, and Serguei Fomine pp 13606–13610 DOI: 10.1021/jp0745485

Multiple Bonds and Excited States from the Hartree−Fock−Heitler−London Method Giorgina Corongiu pp 13611–13622 DOI: 10.1021/jp0748056

High-Accuracy Extrapolated Ab Initio Thermochemistry of Vinyl Chloride Michael E. Harding, Jürgen Gauss, Klaus Pflüger, and Hans-Joachim Werner pp 13623–13628 DOI: 10.1021/jp0756348

Photodynamics of Polyene−Polymethine Transformations and Spectral Fluorescent Properties of Merocyanine Dyes Alexander A. Ishchenko, Andrii V. Kulinich, Stanislav L. Bondarev, and Valerii N. Knyukshto pp 13629–13637 DOI: 10.1021/jp076016u

Bond Dissociation Energies and Radical Stabilization Energies: An Assessment of Contemporary Theoretical Procedures Ambili S. Menon, Geoffrey P. F. Wood, Damian Moran, and Leo Radom pp 13638–13644 DOI: 10.1021/jp076521r Supporting Info