Volume 112
Main Index

Issue 01

Editorial for January 2008 pp 1–2 DOI: 10.1021/jp7110567

Double-Hybrid Functionals for Thermochemical Kinetics Alex Tarnopolsky, Amir Karton, Rotem Sertchook, and Dana VuzmanJan M. L. Martin pp 3–8 DOI: 10.1021/jp710179r Supporting Info

A Quantum Chemistry Study of the Cl Atom Reaction with Formaldehyde Margret Gruber-Stadler, Max Mühlhäuser, Stig R. Sellevåg, and Claus J. Nielsen pp 9–22 DOI: 10.1021/jp0753833 Supporting Info

Structures of Aliphatic Amino Acid Proton-Bound Dimers by Infrared Multiple Photon Dissociation Spectroscopy in the 700−2000 cm-1 Region Khadijeh Rajabi and Travis D. Fridgen pp 23–30 DOI: 10.1021/jp0736903

Thermal Decomposition of CF3 and the Reaction of CF2 + OH → CF2O + H N. K. Srinivasan, M.-C. Su, J. V. Michael, A. W. Jasper, S. J. Klippenstein, and L. B. Harding pp 31–37 DOI: 10.1021/jp076344u Supporting Info

Ultraviolet Cavity Ringdown Spectra and the S1(n,π*) Ring-Inversion Potential Energy Function for 2-Cyclohexen-1-one-d0 and Its 2,6,6-d3 Isotopomer Mohamed Z. M. Rishard, Elizabeth A. Brown, Logan K. Ausman, Stephen Drucker, Jaebum Choo, and Jaan Laane pp 38–44 DOI: 10.1021/jp075281c

Molecular Structure, Vibrational Spectra, Quantum Chemical Calculations and Photochemistry of Picolinamide and Isonicotinamide Isolated in Cryogenic Inert Matrixes and in the Neat Low-Temperature Solid Phases Ana Borba, Andrea Gómez-Zavaglia, and R. Fausto pp 45–57 DOI: 10.1021/jp0765547 Supporting Info

Mass Spectroscopic Observation of Shock-Induced Chemistry in Liquid CS2 Ray Engelke, Normand C. Blais, and Stephen A. Sheffield pp 58–65 DOI: 10.1021/jp0777364

Thermodynamics and Kinetics of Glyoxal Dimer Formation:  A Computational Study Jeremy Kua, Sean W. Hanley, and David O. De Haan pp 66–72 DOI: 10.1021/jp076573g Supporting Info

Rate Coefficients for the OH + HC(O)C(O)H (Glyoxal) Reaction between 210 and 390 K Karl J. Feierabend, Lei Zhu, R. K. Talukdar, and James B. Burkholder pp 73–82 DOI: 10.1021/jp0768571

Theoretical Study on the Relationship between Spin Multiplicity Effects and Nonlinear Optical Properties of the Pyrrole Radical (C4H4N·) Yong-Qing Qiu, Hong-Ling Fan, Shi-Ling Sun, Chun-Guang Liu, and Zhong-Min Su pp 83–88 DOI: 10.1021/jp073907t

Two-Dimensional H2O−Cl2 and H2O−Br2 Potential Surfaces:  An Ab Initio Study of Ground and Valence Excited Electronic States Ramón Hernández-Lamoneda, Victor Hugo Uc Rosas, and Margarita I. Bernal UruchurtuNadine HalberstadtKenneth C. Janda pp 89–96 DOI: 10.1021/jp077074i

Correlation of Global Electrophilicity with the Activation Energy in Single-Step Concerted Reactions Priyanka Bagaria and Ram Kinkar Roy pp 97–105 DOI: 10.1021/jp073357z

Characterizing the Properties of the N7,N9-Dimethylguaninium Chloride Ion Pairs:  Prospecting for the Design of a Novel Ionic Liquid Dianxiang Xing, Yuxiang Bu, and Xuejie Tan pp 106–116 DOI: 10.1021/jp0760509 Supporting Info

Theoretical Study of the Enthalpies of Formation for C40H56 Carotenes Cheng-Yi Tu, Wen-Hsin Guo, and Ching-Han Hu pp 117–124 DOI: 10.1021/jp075654+ Supporting Info

Dimers of Boroglycine and Methylamine Boronic Acid:  A Computational Comparison of the Relative Importance of Dative versus Hydrogen Bonding Joseph D. Larkin, Matt Milkevitch, Krishna L. Bhat, George D. Markham, Bernard R. Brooks, and Charles W. Bock pp 125–133 DOI: 10.1021/jp076537h Supporting Info

Transition from Moderate to Strong Hydrogen Bonds:  Its Identification and Physical Bases in the Case of O−H···O Intramolecular Hydrogen Bonds Yitbarek H. Mariam and Ryza N. Musin pp 134–145 DOI: 10.1021/jp076668i Supporting Info

Linear Cn Clusters:  Are They Acetylenic or Cumulenic? Shujiang Yang and Miklos Kertesz pp 146–151 DOI: 10.1021/jp076805b

Addition Reaction of Adamantylideneadamantane with Br2 and 2Br2:  A Computational Study Shahidul M. Islam and Raymond A. Poirier pp 152–159 DOI: 10.1021/jp077306d Supporting Info

Issue 02

Lewis Acid−Base Interactions in Weakly Bound Formaldehyde Complexes with CO2, HCN, and FCN:  Considerations on the Cooperative H-Bonding Effects Roberto Rivelino pp 161–165 DOI: 10.1021/jp7105154 Supporting Info

Microwave Catalysis through Rotationally Hot Reactive Species Urban Bren, Andrej Kržan, and Janez Mavri pp 166–171 DOI: 10.1021/jp709766c

Observation of Entropic Effect on Conformation Changes of Complex Systems under Well-Controlled Temperature Conditions Xue-Bin Wang, Jie Yang, and Lai-Sheng Wang pp 172–175 DOI: 10.1021/jp711205z Supporting Info

Magnetic Isotope Effect on Kinetic Parameters and Quantum Beats of Radical Pairs in Micellar Solution Studied by Optically Detected ESR Using Pulsed Microwave Yasutaka Kitahama and Yoshio Sakaguchi pp 176–182 DOI: 10.1021/jp076611w

Difficulties in Building Radiation-Generated Three-Spin Systems Using Spin-Labeled Luminophores Anna G. Matveeva, Fyodor B. Sviridenko, Valery V. Korolev, Leonid V. Kuibida, Dmitri V. Stass, Leonid A. Shundrin, Vladimir A. Reznikov, and Günter G. Grampp pp 183–193 DOI: 10.1021/jp076835e

A Theoretical Study of the Photochemical Isomerization Reactions of Furans from the Triplet State Ming-Der Su pp 194–198 DOI: 10.1021/jp710522n Supporting Info

Photoisomerization of cis,cis- to trans,trans-1,4-Diaryl-1,3-butadienes in the Solid State:  The Bicycle-Pedal Mechanism Jack Saltiel, Tallapragada S. R. Krishna, Somchoke Laohhasurayotin, Katy Fort, and Ronald J. Clark pp 199–209 DOI: 10.1021/jp077342c Supporting Info

Ultrafast Ring-Closure Reaction of Photochromic Indolylfulgimides Studied with UV-Pump−IR-Probe Spectroscopy Florian O. Koller, Wolfgang J. Schreier, Tobias E. Schrader, Stephan Malkmus, Christine Schulz, Steffen Dietrich, Karola Rück-Braun, and Markus Braun pp 210–214 DOI: 10.1021/jp073545p

Torsion−Vibration Coupling in Methanol:  Diabatic Behavior in the CH Overtone Region David S. Perry pp 215–223 DOI: 10.1021/jp077269q

The Benzophenone S1(n,π*) → T1(n,π*) States Intersystem Crossing Reinvestigated by Ultrafast Absorption Spectroscopy and Multivariate Curve Resolution Stéphane Aloïse, Cyril Ruckebusch, Lionel Blanchet, Julien Réhault, Guy Buntinx, and Jean-Pierre Huvenne pp 224–231 DOI: 10.1021/jp075829f

Intra- and Intermolecular Hydrogen Bonds in Alkyl and Silyl Ethers:  Experimental and Theoretical Analysis Luiz C. Dias, Marco. A. B. Ferreira, and Cláudio F. Tormena pp 232–237 DOI: 10.1021/jp709601w

Thioperoxy Derivative Generated by UV-Induced Transformation of N-Hydroxypyridine-2(1H)-thione Isolated in Low-Temperature Matrixes Leszek Lapinski, Anna Gerega, Andrzej L. Sobolewski, and Maciej J. Nowak pp 238–248 DOI: 10.1021/jp077365r Supporting Info

Approach to the Atmospheric Chemistry of Methyl Nitrate and Methylperoxy Nitrite. Chemical Mechanisms of Their Formation and Decomposition Reactions in the Gas Phase Juan F. Arenas, Francisco J. Avila, Juan C. Otero, Daniel Peláez, and Juan Soto pp 249–255 DOI: 10.1021/jp075546n Supporting Info

Theoretical Study of Hydrated Copper(II) Interactions with Guanine:  A Computational Density Functional Theory Study Matěj Pavelka, Manoj K. Shukla, Jerzy Leszczynski, and Jaroslav V. Burda pp 256–267 DOI: 10.1021/jp074891+ Supporting Info

General Methodology to Optimize Damping Functions to Account for Charge Penetration Effects in Electrostatic Calculations Using Multicentered Multipolar Expansions Araken S. Werneck, Tarcísio M. Rocha Filho, and Laurent E. Dardenne pp 268–280 DOI: 10.1021/jp075566p Supporting Info

Detection and Evaluation of Hydrogen Bond Strength in Nucleic Acid Base Pairs Afshan Mohajeri and Fatemeh Fadaei Nobandegani pp 281–295 DOI: 10.1021/jp075992a

Structural, Electronic, and Magnetic Properties of Con(benzene)m Complexes Xiuyun Zhang and Jinlan Wang pp 296–304 DOI: 10.1021/jp076647o

Structure, Spectroscopy, and Reactivity Properties of Porphyrin Pincers:  A Conceptual Density Functional Theory and Time-Dependent Density Functional Theory Study Ying Huang, Aiguo Zhong, Chunying Rong, Xiaoming Xiao, and Shubin Liu pp 305–311 DOI: 10.1021/jp077178t

Intramolecular Hydrogen Bonding and Cooperative Interactions in Carbohydrates via the Molecular Tailoring Approach Milind M. Deshmukh, Libero J. Bartolotti, and Shridhar R. Gadre pp 312–321 DOI: 10.1021/jp076316b Supporting Info

Synthesis, Characterization, and ab Initio Theoretical Study of a Molecularly Imprinted Polymer Selective for Biosensor Materials Rebecca Jacob, Margaret Tate, Yididya Banti, Colin Rix, and David E. Mainwaring pp 322–331 DOI: 10.1021/jp074405i Supporting Info

Electronic Ground State of Higher Acenes De-en Jiang and Sheng Dai pp 332–335 DOI: 10.1021/jp0765087 Supporting Info

An ab Initio and Density Functional Theory Study of the Structure and Bonding of Sulfur Ylides Jean M. Standard, Beth A. Copack, Tami K. Johnson, David E. Przybyla, Shelley R. Graham, and Rebecca J. Steidl pp 336–341 DOI: 10.1021/jp077013k Supporting Info

Absolute Proton Affinity for Acetaldehyde John C. Traeger pp 342–346 DOI: 10.1021/jp077596y Supporting Info

Issue 03

Viscosity Dependence of the Kinetic Parameters of the Radical Ion Pair in Homogeneous Solution Determined by Optically Detected X- and Ku-Band Electron Spin Resonance Yasutaka Kitahama and Yoshio Sakaguchi pp 347–352 DOI: 10.1021/jp076582p

Low-Symmetry Structures of Au32Z (Z = +1, 0, −1) Clusters Abraham F. Jalbout, Flavio F. Contreras-Torres, Luis A. Pérez, and Ignacio L. Garzón pp 353–357 DOI: 10.1021/jp074852y Supporting Info

Ultrafast Intersystem Crossing in 1-Nitronaphthalene. An Experimental and Computational Study Jimena S. Zugazagoitia, César Xavier Almora-Díaz, and Jorge Peon pp 358–365 DOI: 10.1021/jp074809a Supporting Info

Stern−Gerlach Study of Multidecker Lanthanide−Cyclooctatetraene Sandwich Clusters Ken Miyajima, Mark B. Knickelbein, and Atsushi Nakajima pp 366–375 DOI: 10.1021/jp0766196 Supporting Info

Rotamerism, Tautomerism, and Excited-State Intramolecular Proton Transfer in 2-(4‘-N,N-Diethylamino-2‘-hydroxyphenyl)benzimidazoles:  Novel Benzimidazoles Undergoing Excited-State Intramolecular Coupled Proton and Charge Transfer Sonia Ríos Vázquez, M. Carmen Ríos Rodríguez, Manuel Mosquera, and Flor Rodríguez-Prieto pp 376–387 DOI: 10.1021/jp076634a

Bond Dissociation Energies and Equilibrium Structures of Cu+(MeOH)x, x = 1−6, in the Gas Phase:  Competition between Solvation of the Metal Ion and Hydrogen-Bonding Interactions Z. Yang, N. S. Rannulu, Y. Chu, and M. T. Rodgers pp 388–401 DOI: 10.1021/jp076964v Supporting Info

Photoelectron Angular Distribution in Valence Shell Ionization of Heteroaromatic Molecules Studied by the Continuum Multiple Scattering Xα Method Yoshi-ichi Suzuki and Toshinori Suzuki pp 402–411 DOI: 10.1021/jp077064h Supporting Info

Electronic Spectroscopy and Photodissociation Dynamics of the 1-Hydroxyethyl Radical CH3CHOH Boris Karpichev, Laura W. Edwards, Jie Wei, and Hanna Reisler pp 412–418 DOI: 10.1021/jp077213w

Theoretical Study and Rate Constant Computation on the Reaction HFCO + OH → CFO + H2O Chaoyang Wang and Qian Shu Li pp 419–424 DOI: 10.1021/jp0725937

Mass Analyzed Threshold Ionization Spectroscopy of o-, m-, and p-Dichlorobenzenes. Influence of the Chlorine Position on Vibrational Spectra and Ionization Energy Angela Gaber, Mikko Riese, and Juergen Grotemeyer pp 425–434 DOI: 10.1021/jp074802t

Theoretical Investigation on the Mechanism of the CuI-Catalyzed Carbon−Nitrogen Coupling Reaction of 2-Iodo-selenophene with Benzamide Pei-yi Wang, Lai-cai Li, Chun Yang, and Yan-rong Li pp 435–440 DOI: 10.1021/jp074968u

Unimolecular Reactions of Chemically Activated CF2BrCF2CH3 and CF2BrCF2CD3:  Evidence for 1,2-FBr Interchange Carmen E. Lisowski, Juliana R. Duncan, George L. Heard, Donald W. Setser, and Bert E. Holmes pp 441–447 DOI: 10.1021/jp0758364 Supporting Info

Kinetic Study of the Tocopherol Regeneration Reaction by Biological Hydroquinones in Micellar Solution Shingo Itoh, Shin-ichi Nagaoka, and Kazuo Mukai pp 448–456 DOI: 10.1021/jp075894p

Ices of CO2/H2O Mixtures. Reflection−Absorption IR Spectroscopy and Theoretical Calculations Belén Maté, Oscar Gálvez, Beatriz Martín-Llorente, Miguel A. Moreno, Víctor J. Herrero, Rafael Escribano, and Emilio Artacho pp 457–465 DOI: 10.1021/jp0769983

Stimulated Emission Pumping Spectroscopyof the []1A‘ State of CHF Calvin Mukarakate, Chong Tao, Christopher D. Jordan, William F. Polik, and Scott A. Reid pp 466–471 DOI: 10.1021/jp077108m Supporting Info

Photophysics and Nonlinear Optical Properties of Tetra- and Octabrominated Silicon Naphthalocyanines Yunjing Li, Danilo Dini, Mario J. F. Calvete, Michael Hanack, and Wenfang Sun pp 472–480 DOI: 10.1021/jp0771116

Formation of Phenoxy and Cyclopentadienyl Radicals from the Gas-Phase Pyrolysis of Phenol Lavrent Khachatryan, Julien Adounkpe, and Barry Dellinger pp 481–487 DOI: 10.1021/jp073999m

Microwave Spectrum, Structure, and Internal Dynamics of the Nitric Acid Dihydrate Complex Matthew B. Craddock, Carolyn S. Brauer, and Kenneth R. Leopold pp 488–496 DOI: 10.1021/jp075789f Supporting Info

The Role of Monomers and Dimers in the Reduction of Ruthenium(II) Complexes of Redox-Active Tetraazatetrapyridopentacene Ligand Norma R. de Tacconi, Rungano Chitakunye, Frederick M. MacDonnell, and Reynaldo O. Lezna pp 497–507 DOI: 10.1021/jp0770099

Infrared Spectroscopy of Discrete Uranyl Anion Complexes Gary S. Groenewold, Anita K. Gianotto, and Michael E. McIlwainMichael J. Van Stipdonk and Michael KullmanDavid T. Moore, Nick Polfer, and Jos OomensIvan Infante and Lucas VisscherBertrand SibouletWibe A. de Jong pp 508–521 DOI: 10.1021/jp077309q Supporting Info

Kinetics of CH + N2 Revisited with Multireference Methods Lawrence B. Harding and Stephen J. KlippensteinJames A. Miller pp 522–532 DOI: 10.1021/jp077526r

Theoretical Survey of the Potential Energy Surface of Methyl Nitrite + Cu+ Reaction Lianming Zhao, Wenyue Guo, Tianfang Yang, and Xiaoqing Lu pp 533–541 DOI: 10.1021/jp075007i Supporting Info

Quantum-Chemical Calculations of Carbon-Isotope Fractionation in CO2(g), Aqueous Carbonate Species, and Carbonate Minerals James R. Rustad, Sierra L. Nelmes, Virgil E. Jackson, and David A. Dixon pp 542–555 DOI: 10.1021/jp076103m Supporting Info

Control of the Orbital Delocalization and Implications for Molecular Rectification in the Radical Anions of Porphyrins with Coplanar 90° and 180° β,β‘-Fused Extensions Wenbo E, Karl M. Kadish, Paul J. Sintic, Tony Khoury, Linda J. Govenlock, Zhongping Ou, Jianguo Shao, Kei Ohkubo, Jeffrey R. Reimers, Shunichi Fukuzumi, and Maxwell J. Crossley pp 556–570 DOI: 10.1021/jp076406g

Dynamical Optimization for Partition Theory Morrel H. Cohen and Roberto Car pp 571–575 DOI: 10.1021/jp076606s

Comment on “Atmospheric Chemistry of Linear Perfluorinated Aldehydes:  Dissociation Kinetics of CnF2n+1CO Radicals” T. J. Wallington, S. A. Mabury, M. D. Hurley, M. P. Sulbaek Andersen, O. J. Nielsen, D. A. Ellis, and J. W. Martin pp 576–577 DOI: 10.1021/jp074587g

Reply to “Comment on ‘Atmospheric Chemistry of Linear Perfluorinated Aldehydes:  Dissociation Kinetics of CnF2n+1CO Radicals'” Robert L. Waterland and Kerwin D. Dobbs pp 578–579 DOI: 10.1021/jp075291d

Issue 04

The Hammett Relationship and Reactions in the Excited Electronic State:  Hemithioindigo Z/E-Photoisomerization Thorben Cordes, Torsten Schadendorf, Beate Priewisch, Karola Rück-Braun, and Wolfgang Zinth pp 581–588 DOI: 10.1021/jp077472l

Proton-Transfer Mediated Quenching of Pyrene/Indole Charge-Transfer States in Isooctane Solutions Marcela S. Altamirano, María del Valle Bohorquez, Carlos M. Previtali, and Carlos A. Chesta pp 589–593 DOI: 10.1021/jp076294t

Solvent and Spectral Effects in the Ultrafast Charge Recombination Dynamics of Excited Donor−Acceptor Complexes Serguei V. Feskov, Vladimir N. Ionkin, and Anatoly I. IvanovHans Hagemann and Eric Vauthey pp 594–601 DOI: 10.1021/jp709587x

Fully Coriolis-Coupled Quantum Studies of the H + O2 (υi = 0−2, ji = 0,1) → OH + O Reaction on an Accurate Potential Energy Surface:  Integral Cross Sections and Rate Constants Shi Ying Lin, Zhigang Sun, Hua Guo, Dong Hui Zhang, Pascal Honvault, Daiqian Xie, and Soo-Y. Lee pp 602–611 DOI: 10.1021/jp7098637

Measurement of the Field-Free Alignment of Diatomic Molecules Nan Xu, Chengyin Wu, Yunan Gao, Hongbing Jiang, Hong Yang, and Qihuang Gong pp 612–617 DOI: 10.1021/jp075728h

Experimental Studies on the Chemiluminescence Reaction Mechanism of Carbonate/Bicarbonate and Hydrogen Peroxide in the Presence of Cobalt(II) Shu-Xuan Liang, Li-Xia Zhao, Bo-Tao Zhang, and Jin-Ming Lin pp 618–623 DOI: 10.1021/jp0761822

Substituent Effects in the Iron 2p and Carbon 1s Edge Near-Edge X-ray Absorption Fine Structure (NEXAFS) Spectroscopy of Ferrocene Compounds E. Otero, R. G. Wilks, T. Regier, R. I. R. Blyth, A. Moewes, and S. G. Urquhart pp 624–634 DOI: 10.1021/jp074625w Supporting Info

Does Bimolecular Charge Recombination in Highly Exergonic Electron Transfer Afford the Triplet Excited State or the Ground State of a Photosensitizer? Motonobu Murakami, Kei Ohkubo, Paulami Mandal, Tapan Ganguly, and Shunichi Fukuzumi pp 635–642 DOI: 10.1021/jp0767718 Supporting Info

Oxygenation of Fe(II) in the Presence of Citrate in Aqueous Solutions at pH 6.0−8.0 and 25 °C:  Interpretation from an Fe(II)/Citrate Speciation Perspective A. Ninh Pham and T. David Waite pp 643–651 DOI: 10.1021/jp077219l Supporting Info

Preparation, Crystal Structure, and Thermolysis of Phenylenediammonium Diperchlorate Salts Inder Pal Singh Kapoor, Pratibha Srivastava, Gurdip Singh, Udai P. Singh, and Roland Fröhlich pp 652–659 DOI: 10.1021/jp709875b Supporting Info

Interaction of Nitrate, Barium, Strontium and Cadmium Ions with Fused Quartz/Water Interfaces Studied by Second Harmonic Generation Patrick L. Hayes, Jessica N. Malin, Christopher T. Konek, and Franz M. Geiger pp 660–668 DOI: 10.1021/jp076976g

“Depth-Profiling” and Quantitative Characterization of the Size, Composition, Shape, Density, and Morphology of Fine Particles with SPLAT, a Single-Particle Mass Spectrometer Alla Zelenyuk, Juan Yang, Chen Song, Rahul A. Zaveri, and Dan Imre pp 669–677 DOI: 10.1021/jp077308y Supporting Info

Hartree−Fock and Density Functional Theory Study of α-Cyclodextrin Conformers Verónica Jiménez and Joel B. Alderete pp 678–685 DOI: 10.1021/jp073011o

Understanding the Planar Tetracoordinate Carbon Atom:  Spiropentadiene Dication Caio L. Firme, Narciso B. P. Barreiro, Pierre M. Esteves, and Rodrigo J. Corrêa pp 686–692 DOI: 10.1021/jp074895e Supporting Info

Quasiplanarity of the Peptide Bond Jakub Chalupský, Jiří Vondrášek, and Vladimír Špirko pp 693–699 DOI: 10.1021/jp0750699

An Ab Initio G3-Type/Statistical Theory Study of the Formation of Indene in Combustion Flames. II. The Pathways Originating from Reactions of Cyclic C5 Species - Cyclopentadiene and Cyclopentadienyl Radicals V. V. Kislov and A. M. Mebel pp 700–716 DOI: 10.1021/jp077493f Supporting Info

Understanding the Reactivity of the Tetrahedrally Coordinated High-Valence d0 Transition Metal Oxides toward the C−H Bond Activation of Alkanes:  A Cluster Model Study Gang Fu, Zhe-Ning Chen, Xin Xu, and Hui-Lin Wan pp 717–721 DOI: 10.1021/jp709651n

Theoretical Study of the Potential Energy Surfaces of the Van Der Waals H2O−X2+ (X = Cl or Br) Complexes Tahra Ayed, Ramón Hernández Lamoneda, and Kenneth C. Janda pp 722–727 DOI: 10.1021/jp709831q

Ab Initio Modeling of Defect Signatures in Infrared Reflection−Absorption Spectra of SAMs Exposing Methyl- and Hydrogen-Terminated Oligo(ethylene glycols) Lyuba Malysheva, Alexander Onipko, and Bo Liedberg pp 728–736 DOI: 10.1021/jp075586r Supporting Info

Local Lattice Structure Study of the Octahedral (CrO6)9- Clusters for Cr3+ Ion Doping in a Variety of Oxide Crystals by Simulating the Corresponding EPR and Optical Spectra Kuang Xiao-Yu, Mao Ai-Jie, and Wang Hui pp 737–743 DOI: 10.1021/jp076256+

Microhydration of X2 Gas (X = Cl, Br, and I):  A Theoretical Study on X2·nH2O Clusters (n = 1−8) A. K. Pathak, T. Mukherjee, and D. K. Maity pp 744–751 DOI: 10.1021/jp076594a

A One-Dimensional Energy Diffusion Approach to Multidimensional Dynamical Processes in the Condensed Phase Alok Samanta and Swapan K. Ghosh pp 752–757 DOI: 10.1021/jp076954u

Vibronic Coupling in Naphthalene Anion:  Vibronic Coupling Density Analysis for Totally Symmetric Vibrational Modes Tohru Sato, Ken Tokunaga, and Kazuyoshi Tanaka pp 758–767 DOI: 10.1021/jp076962a

An Ab Initio Study of the Vibronic Structure in the a1Δg Electronic State of C2H2++ M. Perić, J. Palaudoux, and M. Hochlaf pp 768–774 DOI: 10.1021/jp077260o

Correlations and Predictions of Carboxylic Acid pKa Values Using Intermolecular Structure and Properties of Hydrogen-Bonded Complexes Li Tao, Jun Han, and Fu-Ming Tao pp 775–782 DOI: 10.1021/jp710291c

Issue 05

Patterns of the Ferrocyanide−Iodate−Sulfite Reaction Revisited:  The Role of Immobilized Carboxylic Functions István Szalai and Patrick De Kepper pp 783–786 DOI: 10.1021/jp711849m Supporting Info

Polymorphism in Br2 Clathrate Hydrates I. U. Goldschleger, G. Kerenskaya, K. C. Janda, and V. A. Apkarian pp 787–789 DOI: 10.1021/jp077562q

Resonance Hyper-Raman Scattering of Fullerene C60 Microcrystals Katsuyoshi Ikeda and Kohei Uosaki pp 790–793 DOI: 10.1021/jp710147g

Fast and Reliable Theoretical Determination of pKa* for Photoacids Denis Jacquemin, Eric A. Perpète, Ilaria Ciofini, and Carlo Adamo pp 794–796 DOI: 10.1021/jp7105814

Molecular Dynamics of Hydrogen Bonds in Protein−D2O:  The Solvent Isotope Effect Sheh-Yi Sheu, E. W. Schlag, H. L. Selzle, and Dah-Yen Yang pp 797–802 DOI: 10.1021/jp0771668

Enhanced Deep-Red Luminescence of Tris(hexafluoroacetylacetonato)samarium(III) Complex with Phenanthroline in Solution by Control of Ligand Coordination Yasuchika Hasegawa, Shin-ichi Tsuruoka, Takahiko Yoshida, Hideki Kawai, and Tsuyoshi Kawai pp 803–807 DOI: 10.1021/jp075855d Supporting Info

Visible-Light-Driven Photoreactions of [(bpy)2Ru(II)L]Cl2 in Aqueous Solutions (bpy = Bipyridine, L = 1,2-Bis(4-(4‘-methyl)-2,2‘-bipyridyl) Ethene) Haoyu Zhang, Cheruvallil S. Rajesh, and Prabir K. Dutta pp 808–817 DOI: 10.1021/jp076513a Supporting Info

Collision Energy Dependence of the O(1D) + HCl → OH + Cl(2P) Reaction Studied by Crossed Beam Scattering and Quasiclassical Trajectory Calculations on Ab Initio Potential Energy Surfaces Hiroshi Kohguchi and Toshinori SuzukiShinkoh NanbuToshimasa IshidaGennady V. Mil'nikov, Ponmile Oloyede, and Hiroki Nakamura pp 818–825 DOI: 10.1021/jp076581x

Response Dynamics to Pulsed Perturbations of the Hydrogen Peroxide−Thiosulfate−Cu2+ Reaction Oldřich Pešek, Vlasta Kofránková, Lenka Schreiberová, and Igor Schreiber pp 826–832 DOI: 10.1021/jp0755488

Ion-Pair Interaction in Pyridinium Carboxylate Solutions Erik R. Berg, Daniel D. Green, Diane C. Moliva A., Brady T. Bjerke, M. W. Gealy, and Darin J. Ulness pp 833–838 DOI: 10.1021/jp076260l

Identification of Conformational Structures of 2-Phenylethanol and Its Singly Hydrated Complex by Mass Selective High-Resolution Spectroscopy and ab Initio Calculations† Rosen Karaminkov, Sotir Chervenkov, and Hans J. Neusser pp 839–848 DOI: 10.1021/jp076541t

Surprisingly Slow Reaction of Dimethylsilylene with Dimethylgermane:  Time-Resolved Kinetic Studies and Related Quantum Chemical Calculations Rosa BecerraSergey E. Boganov, Mikhail P. Egorov, Valery I. Faustov, Irina V. Krylova, Oleg M. Nefedov, and Vladimir M. PromyslovRobin Walsh pp 849–857 DOI: 10.1021/jp710740a Supporting Info

Temperature Dependence of the Rate Coefficients for the Reactions of Br Atoms with Dimethyl Ether and Diethyl Ether Michael Wheeler, Rachel Mills, and John M. Roscoe pp 858–865 DOI: 10.1021/jp077420w

Thermochemistry of N−N Containing Ions:  A Threshold Photoelectron Photoion Coincidence Spectroscopy Study of Ionized Methyl- and Tetramethylhydrazine Anne-Marie Boulanger, Emma E. Rennie, David M. P. Holland, David A. Shaw, and Paul M. Mayer pp 866–879 DOI: 10.1021/jp077475y Supporting Info

Influence of Steric Confinement within Zeolite Y on Photoinduced Energy Transfer between [Ru(bpy)3]2+ and Iron Polypyridyl Complexes Gavin Sewell, Robert J. Forster, and Tia E. Keyes pp 880–888 DOI: 10.1021/jp077542o Supporting Info

Noncontact Bimolecular Photoionization Followed by Radical-Ions Separation and Their Geminate Recombination Assisted by Coherent HFI Induced Spin-Conversion Dmitry V. Dodin and Anatoly I. IvanovAnatoly I. Burshtein pp 889–897 DOI: 10.1021/jp077725a

Electron Photodetachment from Gas Phase Peptide Dianions. Relation with Optical Absorption Properties Laure Joly, Rodolphe Antoine, Michel Broyer, Jérôme Lemoine, and Philippe Dugourd pp 898–903 DOI: 10.1021/jp0752365

On the Inoperativeness of the ESIPT Process in the Emission of 1-Hydroxy-2-acetonaphthone:  A Reappraisal J. Catalán and J. L. G. de Paz pp 904–914 DOI: 10.1021/jp076228r Supporting Info

Excited State Intramolecular Charge Transfer Reaction in Binary Mixtures of Water and Tertiary Butanol (TBA):  Alcohol Mole Fraction Dependence Tuhin Pradhan, Piue Ghoshal, and Ranjit Biswas pp 915–924 DOI: 10.1021/jp0770460

Reactions of 1-Naphthyl Radicals with Ethylene. Single Pulse Shock Tube Experiments, Quantum Chemical, Transition State Theory, and Multiwell Calculations Assa Lifshitz, Carmen Tamburu, and Faina Dubnikova pp 925–933 DOI: 10.1021/jp077289s

Experimental Determination of Energy Disposal in the Dissociative Electron Recombinations of CS2+ and HCS2+ C. D. Molek, R. Plasil, J. L. McLain, N. G. Adams, and L. M. Babcock pp 934–941 DOI: 10.1021/jp0777420

Valence Electronic Structures of CH2BrCl and CF2BrCl:  Binding Energy Spectra and Electron Momentum Distributions Zhong-Jun Li, Xu Shan, Xue-Feng Yang, Li-Qing Chen, Ke-Zun Xu, and Xiang-Jun Chen pp 942–949 DOI: 10.1021/jp709645d

Structure of Protonated Carbon Dioxide Clusters:  Infrared Photodissociation Spectroscopy and ab Initio Calculations G. E. Douberly, A. M. Ricks, B. W. Ticknor, and M. A. Duncan pp 950–959 DOI: 10.1021/jp7098587 Supporting Info

A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation P. J. S. B. Caridade, V. C. Mota, J. R. Mohallem, and A. J. C. Varandas pp 960–965 DOI: 10.1021/jp075419r

Sticking Coefficient and Processing of Water Vapor on Organic-Coated Nanoaerosols Purnendu Chakraborty and Michael R. Zachariah pp 966–972 DOI: 10.1021/jp076442f

Soot Platelets and PAHs with an Odd Number of Unsaturated Carbon Atoms and π Electrons:  Theoretical Study of Their Spin Properties and Interaction with Ozone Anna Giordana, Andrea Maranzana, Giovanni Ghigo, Mauro Causà, and Glauco Tonachini pp 973–982 DOI: 10.1021/jp075487d Supporting Info

Sigma Stellation:  A Design Strategy for Electron Boxes Karl K. Irikura pp 983–988 DOI: 10.1021/jp710372p Supporting Info

Effect of a Water Molecule on the Sugar Puckering of Uridine, 2‘-Deoxyuridine, and 2‘-O-Methyl Uridine Inserted in Duplexes Sophie Barbe and Marc Le Bret pp 989–999 DOI: 10.1021/jp075777u Supporting Info

Oxidation of Methanol by FeO2+ in Water:  DFT Calculations in the Gas Phase and Ab Initio MD Simulations in Water Solution Manuel J. Louwerse, Peter Vassilev, and Evert Jan Baerends pp 1000–1012 DOI: 10.1021/jp075914n

Effect of Substituents on the GPx-like Activity of Ebselen:  Steric versus Electronic Jason K. Pearson and Russell J. Boyd pp 1013–1017 DOI: 10.1021/jp076404w Supporting Info

Identification of the Matrix Shift:  A Fingerprint for Neutral Neon Complex? Yuriko Taketsugu, Takeshi Noro, and Tetsuya Taketsugu pp 1018–1023 DOI: 10.1021/jp710792c

Experimental and Computational Characterization of the 17O Quadrupole Coupling and Magnetic Shielding Tensors for p-Nitrobenzaldehyde and Formaldehyde Gang Wu, Peter Mason, Xin Mo, and Victor Terskikh pp 1024–1032 DOI: 10.1021/jp077558e Supporting Info

Theoretical Study of Cytosine−Al, Cytosine−Cu and Cytosine−Ag (Neutral, Anionic and Cationic) Marco-Vinicio Vázquez and Ana Martínez pp 1033–1039 DOI: 10.1021/jp709813f

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation Kimberly Chenoweth, Adri C. T. van Duin, and William A. Goddard, III pp 1040–1053 DOI: 10.1021/jp709896w Supporting Info

Mechanism of the Antioxidant Action of Silybin and 2,3-Dehydrosilybin Flavonolignans: A Joint Experimental and Theoretical Study Patrick Trouillas, Philippe Marsal, Alena Svobodová, Jitka Vostálová, Radek Gažák, Jan Hrbá, Petr Sedmera, Vladimír Křen, Roberto Lazzaroni, Jean-Luc Duroux, and Daniela Walterová pp 1054–1063 DOI: 10.1021/jp075814h Supporting Info

Multicoefficient Density Functional Theory (MC−DFT) Jien-Lian Chen, Yi-Lun Sun, Kuo-Jui Wu, and Wei-Ping Hu pp 1064–1070 DOI: 10.1021/jp0758871 Supporting Info

A Density Functional Study of Ce@C82:  Explanation of the Ce Preferential Bonding Site K. Muthukumar and J. A. Larsson pp 1071–1075 DOI: 10.1021/jp0759574

Mechanism of Hydrogen-Bond Array Isomerization in Tetrahydroxycalix[4]arene and Tetrahydroxythiacalix[4]arene Jiří Matoušek, Michal Čajan, Petr Kulhánek, and Jaroslav Koa pp 1076–1084 DOI: 10.1021/jp710236g

Do Computed Crystal Structures of Nonpolar Molecules Depend on the Electrostatic Interactions? The Case of Tetracene Raffaele Guido Della Valle, Elisabetta Venuti, and Aldo BrillanteAlberto Girlando pp 1085–1089 DOI: 10.1021/jp710273r

Stability of N18C6H6:  Triangular versus Hexagonal Structure Anthony Pinkston, DeAna McAdory, Jacqueline Jones, Danielle Shields, Ramola Langham, Kasha Casey, and Douglas L. Strout pp 1090–1094 DOI: 10.1021/jp7103165 Supporting Info

Issue 06

How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals? Yan Zhao and Donald G. Truhlar pp 1095–1099 DOI: 10.1021/jp7109127 Supporting Info

Impact of Methyl Rotor in the Excited State Level Mixing of Doubly Hydrogen-Bonded Complexes of 2-Pyridone Montu K. Hazra and Tapas Chakraborty pp 1100–1104 DOI: 10.1021/jp077584c

Observation of Photochemical C−N Bond Cleavage in CH3N3:  A New Photochemical Route to Cyclic N3 Christopher Larson, Yuanyuan Ji, Peter C. Samartzis, Alfredo Quinto-Hernandez, Jim Jr-Min Lin, Tao-Tsung Ching, Chanchal Chaudhuri, Shih-Huang Lee, and Alec M. Wodtke pp 1105–1111 DOI: 10.1021/jp076779h

Ion Mobility of Ground and Excited States of Laser-Generated Transition Metal Cations Yehia Ibrahim, Edreese Alsharaeh, Ridha Mabrouki, Paul Momoh, Enli Xie, and M. Samy El-Shall pp 1112–1124 DOI: 10.1021/jp077477i

Fluorescence Up-Conversion Study of Excitation Energy Transport Dynamics in Oligothiophene−Fullerene Linked Dyads Takumi Nakamura, Yasuyuki Araki, Osamu Ito, Kazuo Takimiya, and Tetsuo Otsubo pp 1125–1132 DOI: 10.1021/jp710115z Supporting Info

Ion-Induced Nucleation of Dibutyl Phthalate Vapors on Spherical and Nonspherical Singly and Multiply Charged Polyethylene Glycol Ions Albert G. Nasibulin, Juan Fernandez de la Mora, and Esko I. Kauppinen pp 1133–1138 DOI: 10.1021/jp0755995

H2 Adsorption on 3d Transition Metal Clusters:  A Combined Infrared Spectroscopy and Density Functional Study Ingmar Swart, Frank M. F. de Groot, Bert M. Weckhuysen, Philipp Gruene, Gerard Meijer, and André Fielicke pp 1139–1149 DOI: 10.1021/jp076702t Supporting Info

Separation of Different Hydrogen-Bonded Clusters by Femtosecond UV-Ionization-Detected Infrared Spectroscopy:  1H-Pyrrolo[3,2-h]quinoline·(H2O)n=1,2 Complexes Yevgeniy Nosenko, Maksim Kunitski, Christoph Riehn, Randolph P. Thummel, Alexander Kyrychenko, Jerzy Herbich, Jacek Waluk, and Bernhard Brutschy pp 1150–1156 DOI: 10.1021/jp076839j

Collisional Relaxation of the Three Vibrationally Excited Difluorobenzene Isomers by Collisions with CO2:  Effect of Donor Vibrational Mode Deborah G. Mitchell, Alan M. Johnson, Jeremy A. Johnson, Kortney A. Judd, Kilyoung Kim, Maurine Mayhew, Amber L. Powell, and Eric T. Sevy pp 1157–1167 DOI: 10.1021/jp0771365

Solvent Reorientation Process in the “Twisted” Intramolecular Charge-Transfer Process of Cyanophenyldisilane−(H2O)2 Cluster Investigated by Transient Infrared Spectroscopy Masuyuki Sugiyama, Haruki Ishikawa, Wataru Setaka, Mitsuo Kira, and Naohiko Mikami pp 1168–1171 DOI: 10.1021/jp709871g

Cyclometalated Platinum(II) Complex with Strong and Broadband Nonlinear Optical Response Pin Shao, Yunjing Li, and Wenfang Sun pp 1172–1179 DOI: 10.1021/jp710616z Supporting Info

A New Approach to the Spectral Study of Unstable Radicals and Ions in Solution by the Use of an Inert Gas Glovebox System:  Observation and Analysis of the Infrared Spectra of the Radical Anion and Dianion of p-Terphenyl Akira Sakamoto, Tomohisa Harada, and Naoko Tonegawa pp 1180–1187 DOI: 10.1021/jp075304n

Theoretical and Experimental Investigation on the Oxidation of Gallic Acid by Sulfate Radical Anions Paula Caregnato, Pedro M. David Gara, Gabriela N. Bosio, Mónica C. Gonzalez, Nino Russo, María del Carmen Michelini, and Daniel O. Mártire pp 1188–1194 DOI: 10.1021/jp075464z

Fate of Excited States in Jet-Cooled Aromatic Molecules:  Bifurcating Pathways and Very Long Lived Species from the S1 Excitation of Phenylacetylene and Benzonitrile Jason Hofstein, Haifeng Xu, Trevor Sears, and Philip Johnson pp 1195–1201 DOI: 10.1021/jp077367b

Coordination and Haptotropic Migration of Cr(CO)3 in Polycyclic Aromatic Hydrocarbons:  The Effect of the Size and the Curvature of the Substrate J. Oscar C. Jiménez-Halla, Juvencio Robles, and Miquel Solà pp 1202–1213 DOI: 10.1021/jp077553h Supporting Info

Rotational Structure of Water in a Hydrophobic Environment:  Carbon Tetrachloride Margaret Kuo, Noelani Kamelamela, and Mary Jane Shultz pp 1214–1218 DOI: 10.1021/jp7097284

Experimental Study of Laminar Lean Premixed Methylmethacrylate/Oxygen/Argon Flame at Low Pressure Tianfang Wang, Shufen Li, Zhenkun Lin, Donglin Han, and Xu Han pp 1219–1227 DOI: 10.1021/jp709927j

Proton Spin Diffusion in Polyethylene as a Function of Magic-Angle Spinning Rate. A Phenomenological Approach Zhenlong Jia, Lili Zhang, Qun Chen, and E. W. Hansen pp 1228–1233 DOI: 10.1021/jp077067u

Direct Observation of NH2• Reactions with Oxygen, Amino Acids, and Melanins K. Clarke, R. Edge, V. Johnson, E. J. Land, S. Navaratnam, and T. G. Truscott pp 1234–1237 DOI: 10.1021/jp076395r Supporting Info

Vibrational−Torsional Excitation and Direct Overtone Photodissociation of Ethyl Hydroperoxide at 5νOH Kristina D. Closser, Kristen M. Vogelhuber, and Shizuka Hsieh pp 1238–1244 DOI: 10.1021/jp076803r

Photoinduced Oxygen Uptake of Diphenylamines in Solution and Their Ring Closure Revisited Helmut Görner pp 1245–1250 DOI: 10.1021/jp076788q

Study of the H−F Stretching Band in the Absorption Spectrum of (CH3)2O···HF in the Gas Phase V. P. Bulychev, E. I. Gromova, and K. G. Tokhadze pp 1251–1260 DOI: 10.1021/jp076966f

Hydrogen Atom Transfer Reactions of C2-, C4-, and C6-:  Bond Dissociation Energies of Linear H−C2n- and H−C2n (n = 1, 2, 3) Yang Shi and Kent M. Ervin pp 1261–1267 DOI: 10.1021/jp077181c Supporting Info

Photosensitized Heterogeneous Chemistry of Ozone on Organic Films Adla Jammoul, Saso Gligorovski, Christian George, and Barbara D'Anna pp 1268–1276 DOI: 10.1021/jp074348t

A Charge−Dipole Model for the Static Polarizability of Nanostructures Including Aliphatic, Olephinic, and Aromatic Systems A. Mayer and P.-O. Åstrand pp 1277–1285 DOI: 10.1021/jp075643g

On the Dynamics of Fragment Isomerization in Collision-Induced Dissociation of Peptides Nick C. Polfer, Brian C. Bohrer, Manolo D. Plasencia, Béla Paizs, and David E. Clemmer pp 1286–1293 DOI: 10.1021/jp0763937 Supporting Info

Isolation and Characterization of Carbene Derivatives of La@C82(Cs) Takeshi Akasaka, Takayoshi Kono, Yoichiro Matsunaga, Takatsugu Wakahara, Tsukasa Nakahodo, Midori O. Ishitsuka Yutaka Maeda, Takahiro Tsuchiya, Tatsuhisa Kato, Michael T. H. Liu, Naomi Mizorogi, Zdenek Slanina, and Shigeru Nagase pp 1294–1297 DOI: 10.1021/jp7097747 Supporting Info

Energetics and Mechanism of the Decomposition of Trifluoromethanol Minh Tho Nguyen, Myrna H. Matus, Vu Thi Ngan, Ralf Haiges, Karl O. Christe, and David A. Dixon pp 1298–1312 DOI: 10.1021/jp709796n Supporting Info

Theoretical Study of Binding Interactions and Vibrational Raman Spectra of Water in Hydrogen-Bonded Anionic Complexes:  (H2O)n- (n = 2 and 3), H2O···X-(X = F, Cl, Br, and I), and H2O···M- (M = Cu, Ag, and Au) De-Yin Wu, Sai Duan, Xiu-Min Liu, Yong-Chun Xu, Yu-Xiong Jiang, Bin Ren, Xin Xu, S. H. Lin, and Zhong-Qun Tian pp 1313–1321 DOI: 10.1021/jp0722105

The Phonon Spectrum of Phase-I Ammonia:  Reassignment of Lattice Mode Symmetries from Combined Molecular and Lattice Dynamics Calculations Anthony M. Reilly, Derek S. Middlemiss, M. Murshed Siddick, Derek A. Wann, Graeme J. Ackland, Chick C. Wilson, David W. H. Rankin, and Carole A. Morrison pp 1322–1329 DOI: 10.1021/jp0757053 Supporting Info

SH2 Reaction vs Hydrogen Abstraction/Expulsion in Methyl Radical−Methylsilane Reactions:  Effects of Prereactive Complex Formation Daniel Norberg, Masaru Shiotani, and Sten Lunell pp 1330–1338 DOI: 10.1021/jp076591y Supporting Info

Comparison of Time-Dependent Density-Functional Theory and Coupled Cluster Theory for the Calculation of the Optical Rotations of Chiral Molecules T. Daniel CrawfordPhilip J. Stephens pp 1339–1345 DOI: 10.1021/jp0774488

Modeling Positrons in Molecular Electronic Structure Calculations with the Nuclear-Electronic Orbital Method Paul E. Adamson, Xiaofeng F. Duan, and Larry W. BurggrafMichael V. Pak, Chet Swalina, and Sharon Hammes-Schiffer pp 1346–1351 DOI: 10.1021/jp7098015

Location of Mg Cations in Mordenite Zeolite Studied by IR Spectroscopy and Density Functional Theory Simulations with a CO Adsorption Probe Keju Sun, Weiguang Su, Fengtao Fan, Zhaochi Feng, Tonek A. P. J. Jansen, Rutger A. van Santen, and Can Li pp 1352–1358 DOI: 10.1021/jp709635f

Issue 07

Triplet State Dipole Moments of Aminobenzonitriles Attila Demeter and Klaas A. Zachariasse pp 1359–1362 DOI: 10.1021/jp0747959

Unraveling the Dynamics of the C(3P,1D) + C2H2 Reactions by the Crossed Molecular Beam Scattering Technique Francesca Leonori, Raffaele Petrucci, Enrico Segoloni, Astrid Bergeat, Kevin M. Hickson, Nadia Balucani, and Piergiorgio Casavecchia pp 1363–1379 DOI: 10.1021/jp0776208

Influence of Electronic Resonances on Mode Selective Excitation with Tailored Laser Pulses J. Konradi, A. Gaál, A. Scaria, V. Namboodiri, and A. Materny pp 1380–1391 DOI: 10.1021/jp0745079

Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets Carlos F. Sanz-Navarro, Per-Olof Åstrand, De Chen, Magnus Rønning, Adri C. T. van Duin, Timo Jacob, and William A. Goddard, III pp 1392–1402 DOI: 10.1021/jp074806y Supporting Info

Reversible Intramolecular Triplet−Triplet Energy Transfer in Benzophenone-N-methylphthalimide Dyad Masanori Sakamoto, Sung Sik Kim, Mamoru Fujitsuka, and Tetsuro Majima pp 1403–1407 DOI: 10.1021/jp075885g Supporting Info

Transition-State Spectroscopy of the Photoinduced Ca + CH3F Reaction. 3. Reaction Following the Local Excitation to Ca(4s3d 1D) E. Gloaguen, C. Sanz Sanz, M. Collier, M.-A. Gaveau, B. Soep, O. Roncero, and J.-M. Mestdagh pp 1408–1420 DOI: 10.1021/jp077664g

Photodissociation Dynamics of Bromofluorobenzenes Using Velocity Imaging Technique Ying Tang, Wei-Bin Lee, Bing Zhang, and King-Chuen Lin pp 1421–1429 DOI: 10.1021/jp710212r

Half-Sandwich Structure of Cyclopentadienyl Dialuminum [Al2(η5-C5H5)] from Pulsed-Field Ionization Electron Spectroscopy and ab Initio Calculations Yuxiu Lei and Dong-Sheng Yang pp 1430–1435 DOI: 10.1021/jp076507e

Kinetics Study of the OH + Alkene → H2O + Alkenyl Reaction Class Lam K. Huynh, Kyle Barriger, and Angela Violi pp 1436–1444 DOI: 10.1021/jp077028i Supporting Info

Observation of the Ã− Electronic Transition of the Isomers and Conformers of Pentyl Peroxy Radical Using Cavity Ringdown Spectroscopy Erin N. Sharp, Patrick Rupper, and Terry A. Miller pp 1445–1456 DOI: 10.1021/jp077521u

Photodissociation and Spectroscopic Study of Cold Protonated Dipeptides Akimasa Fujihara, Hiroyuki Matsumoto, Yohei Shibata, Haruki Ishikawa, and Kiyokazu Fuke pp 1457–1463 DOI: 10.1021/jp709614e

Effects of High Pressure on the Luminescence Spectra of Eu(SO4)2·NH4 Microcrystals:  Anisotropically Induced Structural Distortions Concepción Cascales, Alicia de Andrés, and Javier Sánchez-Benitez pp 1464–1472 DOI: 10.1021/jp710044p Supporting Info

Microwave Spectrum, Dipole Moment, and Internal Dynamics of the Methyl Fluoride−Carbonyl Sulfide Weakly Bound Complex Michal M. Serafin and Sean A. Peebles pp 1473–1479 DOI: 10.1021/jp710181z Supporting Info

Tunneling Splittings for “O···O Stretching” and Other Vibrations of Tropolone Isotopomers Observed in the Infrared Spectrum Below 800 cm-1 Richard L. Redington and Theresa E. RedingtonRobert L. Sams pp 1480–1492 DOI: 10.1021/jp0757255

He I Photoelectron Spectra and Gas-Phase Electronic Structures of End-Functionalized [3]- and [5]-Ladderanes Tomislav Frišić, Leo Klasinc, Branka Kova, and Leonard R. MacGillivray pp 1493–1496 DOI: 10.1021/jp072330c Supporting Info

Raman Spectroscopy as a Probe of Temperature and Oxidation State for Gadolinium-Doped Ceria Used in Solid Oxide Fuel Cells R. C. Maher and L. F. CohenP. Lohsoontorn, D. J. L. Brett, and N. P. Brandon pp 1497–1501 DOI: 10.1021/jp076361j

Time-Resolved Resonance Raman Observation of the Dimerization of Didehydroazepines in Solution Jiadan Xue, Yong Du, Yung Ping Chuang, David Lee Phillips, Jin Wang, Calvin Luk, Christopher M. Hadad, and Matthew S. Platz pp 1502–1510 DOI: 10.1021/jp077215g Supporting Info

Oxygen Measurement via Phosphorescence:  Reaction of Sodium Dithionite with Dissolved Oxygen Zhimin Tao, Jerry Goodisman, and Abdul-Kader Souid pp 1511–1518 DOI: 10.1021/jp710176z

C−H Activation of Ethane by Group 4 Metal Atoms:  Observation and Characterization of the MH−CH2CH3, MH2−(CH2)2, and MH3−CH=CH2 Complexes Han-Gook Cho and Lester Andrews pp 1519–1525 DOI: 10.1021/jp077704g Supporting Info

Absolute Rate Coefficient Determination and Reaction Mechanism Investigation for the Reaction of Cl Atoms with CH2I2 and the Oxidation Mechanism of CH2I Radicals Vassileios G. Stefanopoulos, Vassileios C. Papadimitriou, Yannis G. Lazarou, and Panos Papagiannakopoulos pp 1526–1535 DOI: 10.1021/jp7096789 Supporting Info

Ab Initio and Experimental Studies of the Large-Amplitude Motion in BF2OH Laurent H. Coudert, Pablo Garcia-Fernandez, Heinrich Mäder, Jean Demaison, and James E. Boggs pp 1536–1544 DOI: 10.1021/jp709852p

Triethylsilanol:  Molecular Conformations and Role of the Hydrogen-Bonding Oligomerization in Its Vibrational Spectra Manuel Montejo, Francisco Partal Ureña, Fernando Márquez, and Juan Jesús López González pp 1545–1551 DOI: 10.1021/jp710237k Supporting Info

Formation of Volatile Organic Compounds in the Heterogeneous Oxidation of Condensed-Phase Organic Films by Gas-Phase OH Alexander Vlasenko, Ingrid J. George, and Jonathan P. D. Abbatt pp 1552–1560 DOI: 10.1021/jp0772979

Kinetics of Heterogeneous Reaction of CaCO3 Particles with Gaseous HNO3 over a Wide Range of Humidity Y. Liu, E.R. Gibson, J.P. Cain, H. Wang, V.H. Grassian, and A. Laskin pp 1561–1571 DOI: 10.1021/jp076169h

OH-Initiated Oxidation of Toluene. 3. Low-Energy Routes to Cresol and Oxoheptadienal Terry J. Frankcombe pp 1572–1575 DOI: 10.1021/jp710446r Supporting Info

Proton Dynamics in the Strong Chelate Hydrogen Bond of Crystalline Picolinic Acid N-Oxide. A New Computational Approach and Infrared, Raman and INS Study Jernej Stare, Jarosław Panek, Juergen Eckert, Jože Grdadolnik, Janez Mavri, and Dušan Hadži pp 1576–1586 DOI: 10.1021/jp077107u Supporting Info

Computational Study on the Existence of Organic Peroxy Radical-Water Complexes (RO2·H2O) Jared Clark, Alecia M. English, and Jaron C. HansenJoseph S. Francisco pp 1587–1595 DOI: 10.1021/jp077266d

Theoretical Studies for Lewis Acid−Base Interactions and C−H···O Weak Hydrogen Bonding in Various CO2 Complexes Kyung Hyun Kim and Yongho Kim pp 1596–1603 DOI: 10.1021/jp709648q

Identification of the Transition States in the Inversion of 1,4-Benzodiazepines with the Ab Initio Replica Path Method Yong-Sok Lee, Victor W. Pike, and Milan Hodoscek pp 1604–1611 DOI: 10.1021/jp077738o

Reactivity, Selectivity, and Aromaticity of Be32- and Its Complexes Debesh Ranjan Roy and Pratim Kumar Chattaraj pp 1612–1621 DOI: 10.1021/jp710820c

MP2 Study of the Dual σ/π−Anion-Binding Affinity of Fluorinated Phthallic Acid Anhydrides Carolina Estarellas, David Quiñonero, Antonio Frontera, Pablo Ballester, Jeroni Morey, Antonio Costa, and Pere M. Deyà pp 1622–1626 DOI: 10.1021/jp710572f Supporting Info

Anion−π and π−π Cooperative Interactions Regulating the Self-Assembly of Nitrate−Triazine−Triazine Complexes Maurizio Zaccheddu, Claudia Filippi, and Francesco Buda pp 1627–1632 DOI: 10.1021/jp711225x Supporting Info

Electron-Transfer and Acid−Base Properties of a Two-Electron Oxidized Form of Quaterpyrrole that Acts as Both an Electron Donor and an Acceptor Min Zhang, Wenbo E, Kei Ohkubo, David Sanchez-Garcia, Dae-Wi Yoon, Jonathan L. Sessler, Shunichi Fukuzumi, and Karl M. Kadish pp 1633–1642 DOI: 10.1021/jp0766306

Electrochemical Oxidation of 2-Pyrimidinethiols and Theoretical Study of Their Dimers, Disulfides, Sulfenyl Radicals, and Tautomers Fillmore FreemanHenry N. Po, Thach S. Ho, and Ximeng Wang pp 1643–1655 DOI: 10.1021/jp076545y Supporting Info

Computational Methods in Organic Chemistry. 3. Correction of Computed Enthalpies for Multiple Conformations Douglas Bond pp 1656–1660 DOI: 10.1021/jp076683n Supporting Info

Minimum Polarizability Principle Applied to Lowest Energy Isomers of Some Gaseous All-Metal Clusters Chao-Yong Mang, Xia Zhao, Li-Xian He, Cai-Ping Liu, and Ke-Chen Wu pp 1661–1665 DOI: 10.1021/jp076770f

Nuclear Quadrupole Moment of 119Sn Giampaolo Barone, Remigius Mastalerz, Markus Reiher, and Roland Lindh pp 1666–1672 DOI: 10.1021/jp710388t

Issue 08

Noise-Induced Enantioselection in Chiral Autocatalysis José M. Cruz and P. ParmanandaThomas Buhse pp 1673–1676 DOI: 10.1021/jp077415s

Release of Nitric Oxide and Iodine to the Atmosphere from the Freezing of Sea-Salt Aerosol Components Paul O'Driscoll, Nicholas Minogue, Norimichi Takenaka, and John Sodeau pp 1677–1682 DOI: 10.1021/jp710464c

Ab Initio Modeling of Amide-Stabilized, Oligo(ethylene glycol)-Terminated Self-Assemblies:  In-SAM Molecular Geometry, Orientation, and Hydrogen Bonding Lyuba Malysheva, Alexander Onipko, and Bo Liedberg pp 1683–1687 DOI: 10.1021/jp711604h

Low-Lying Electronic States and Cl-Loss Photodissociation of the C2H3Cl+ Ion Studied Using Multiconfiguration Second-Order Perturbation Theory Hai-Bo Chang, Bo-Zhen Chen, and Ming-Bao Huang pp 1688–1693 DOI: 10.1021/jp710633s Supporting Info

Computational Studies of Liquid Water and Diluted Water in Carbon Tetrachloride Tsun-Mei ChangLiem X. Dang pp 1694–1700 DOI: 10.1021/jp711092v

A Linearized Path Integral Description of the Collision Process between a Water Molecule and a Graphite Surface Nikola MarkovićJens A. Poulsen pp 1701–1711 DOI: 10.1021/jp074875c

Approximation of Slow Attracting Manifolds in Chemical Kinetics by Trajectory-Based Optimization Approaches V. Reinhardt and M. WincklerD. Lebiedz pp 1712–1718 DOI: 10.1021/jp0739925

Near-Infrared Excitation of the Q Band in Free Base and Zinc Tetratolyl-porphyrins Oliver Schalk, Helge Brands, Teodor Silviu Balaban, and Andreas-Neil Unterreiner pp 1719–1729 DOI: 10.1021/jp075907z

Vibrational Overtone Spectroscopy of Saturated Hydrocarbons Dissolved in Liquefied Ar, Kr, Xe, and N2 Alfredo Lopez-Calvo and Carlos E. Manzanares pp 1730–1740 DOI: 10.1021/jp076843v

Kinetics and Mechanism of the Reaction of Chlorine Atoms with n-Pentanal E. Iwasaki, T. Nakayama, and Y. MatsumiK. TakahashiT. J. Wallington and M. D. HurleyE. W. Kaiser pp 1741–1746 DOI: 10.1021/jp077525z

Origin of Byproducts during the Catalytic Autoxidation of Cyclohexane Ive Hermans, Jozef Peeters, and Pierre A. Jacobs pp 1747–1753 DOI: 10.1021/jp709570m Supporting Info

Infrared Spectra of ThH2, ThH4, and the Hydride Bridging ThH4(H2)x (x = 1−4) Complexes in Solid Neon and Hydrogen Xuefeng Wang, Lester Andrews, and Laura Gagliardi pp 1754–1761 DOI: 10.1021/jp710326k

Conformational Space of the Pseudosaccharin Allyl Ether 3-(Allyloxy)-1,2-benzisothiazole 1,1-Dioxide in Gas Phase and in Rare Gas Matrices Andrea Gómez-Zavaglia, Agnieszka Kaczor, Rui Almeida, Maria de Lurdes S. Cristiano, and Rui Fausto pp 1762–1772 DOI: 10.1021/jp0770918 Supporting Info

Threshold Collision-Induced Dissociation of Hydrogen-Bonded Dimers of Carboxylic Acids Beike Jia, Laurence A. Angel, and Kent M. Ervin pp 1773–1782 DOI: 10.1021/jp7114093 Supporting Info

Localized Gaussian Type Orbital−Periodic Boundary Condition−Density Functional Theory Study of Infinite-Length Single-Walled Carbon Nanotubes with Various Tubular Diameters Houng-Wei Wang, Bo-Cheng Wang, Wen-Hao Chen, and Michitoshi Hayashi pp 1783–1790 DOI: 10.1021/jp074107l Supporting Info

Specific Hydration Effects on Oxo−Thio Triazepine Derivatives Al Mokhtar Lamsabhi pp 1791–1797 DOI: 10.1021/jp709960g Supporting Info

Thinking Out of the Black Box:  Accurate Barrier Heights of 1,3-Dipolar Cycloadditions of Ozone with Acetylene and Ethylene Steven E. Wheeler, Daniel H. Ess, and K. N. Houk pp 1798–1807 DOI: 10.1021/jp710104d Supporting Info

Theoretical Study on the Reaction Mechanism of VO2+ with Propyne in Gas Phase Lourdes Gracia, Victor Polo, Julio R. Sambrano, and Juan Andrés pp 1808–1816 DOI: 10.1021/jp7109548 Supporting Info

Molecular Complexes of Pentazolo[1,2-a]pentazole, N8 Ibon Alkorta, Fernando Blanco, and José Elguero pp 1817–1822 DOI: 10.1021/jp711035r Supporting Info

Interaction of Methyl β-d-Xylopyranoside with Metal Ions:  Density Functional Theory Study of Cationic and Neutral Bridging and Pendant Complexes Sajjad Karamat and Walter M. F. Fabian pp 1823–1831 DOI: 10.1021/jp0773583 Supporting Info

A Gaussian-3X Prediction on the Enthalpies of Formation of Chlorinated Phenols and Dibenzo-p-dioxins Liming Wang, Dwayne E. Heard, Mike J. Pilling, and Paul Seakins pp 1832–1840 DOI: 10.1021/jp077478a Supporting Info

Generalized Uniform Singlet- and Triplet-Pair Extrapolation of the Correlation Energy to the One Electron Basis Set Limit A. J. C. Varandas pp 1841–1850 DOI: 10.1021/jp710477t

Issue 09

On the Determination of Monomer Dissociation Energies of Small Water Clusters from Photoionization Experiments Shawn M. Kathmann, Gregory K. Schenter, and Sotiris S. Xantheas pp 1851–1853 DOI: 10.1021/jp710624r

Assigning the NH Stretches of the Guanine Tautomers Using Adiabatic Separation:  CCSD(T) Benchmark Calculations Dana Nachtigallová, Pavel Hobza, and Vladimír Špirko pp 1854–1856 DOI: 10.1021/jp711151a Supporting Info

Photofragment Translational Spectroscopy of n-C3H7I and i-C3H7I near 280 and 304 nm Xiling Xu, Zijun Yu, Weibin Bi, Daoqing Xiao, Dan Yu, Yikui Du, and Qihe Zhu pp 1857–1863 DOI: 10.1021/jp0756956

Excited-State Absorption and Ultrafast Relaxation Dynamics of Porphyrin, Diprotonated Porphyrin, and Tetraoxaporphyrin Dication Agnese MarcelliPaolo FoggiLaura Moroni, Cristina Gellini, and Pier Remigio Salvi pp 1864–1872 DOI: 10.1021/jp710132s

Photoelectron Spectroscopy and Ab Initio Study of the Structure and Bonding of Al7N- and Al7N Boris B. Averkiev, Seth Call, and Alexander I. BoldyrevLei-Ming Wang, Wei Huang, and Lai-Sheng Wang pp 1873–1879 DOI: 10.1021/jp7106236

Solvation Dynamics of Electron Produced by Two-Photon Ionization of Liquid Polyols. III. Glycerol J. Bonin, I. Lampre, P. Pernot, and M. Mostafavi pp 1880–1886 DOI: 10.1021/jp710203v

Intensified Reaction of Dilute Thiophenes in Nanoreactor Li Zhou, Shengqiang Wang, Wei Dai, and Yaping Zhou pp 1887–1890 DOI: 10.1021/jp710660t

Rate Constants for 1,5- and 1,6-Hydrogen Atom Transfer Reactions of Mono-, Di-, and Tri-aryl-substituted Donors, Models for Hydrogen Atom Transfers in Polyunsaturated Fatty Acid Radicals Christopher B. DeZutter, John H. Horner, and Martin Newcomb pp 1891–1896 DOI: 10.1021/jp710750f Supporting Info

Infrared Photodissociation Spectroscopy of Protonated Acetylene and Its Clusters G. E. Douberly, A. M. Ricks, B. W. Ticknor, W. C. McKee, P. v. R. Schleyer, and M. A. Duncan pp 1897–1906 DOI: 10.1021/jp710808e Supporting Info

IR Photodissociation Spectroscopy and Theory of Au+(CO)n Complexes:  Nonclassical Carbonyls in the Gas Phase J. Velasquez, III, B. Njegic, M. S. Gordon, and M. A. Duncan pp 1907–1913 DOI: 10.1021/jp711099u

Raman Spectroscopic Study of the Solvation of Decafluorobenzophenone Ketyl Radical and Related Compounds in 2-Propanol at Ambient to Supercritical Temperatures Tomotsumi Fujisawa, Takanori Ito, Masahide Terazima, and Yoshifumi Kimura pp 1914–1921 DOI: 10.1021/jp077245j Supporting Info

Interpretation of Uptake Coefficient Data Obtained with Flow Tubes E. James Davis pp 1922–1932 DOI: 10.1021/jp074939j

Bond Orbitals from Chemical Valence Theory Artur Michalak, Mariusz Mitoraj, and Tom Ziegler pp 1933–1939 DOI: 10.1021/jp075460u

Bonding Rearrangements of Hydrogen-Bonded Complexes Involving Alkynes Eugene S. Kryachko and Steve Scheiner pp 1940–1945 DOI: 10.1021/jp076795e Supporting Info

Frontier Orbital Consistent Quantum Capping Potential (FOC-QCP) for Bulky Ligand of Transition Metal Complexes Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki pp 1946–1955 DOI: 10.1021/jp710310s Supporting Info

How Accurate Are Approximate Methods for Evaluating Partition Functions for Hindered Internal Rotations? Ching Yeh Lin, Ekaterina I. Izgorodina, and Michelle L. Coote pp 1956–1964 DOI: 10.1021/jp710341h Supporting Info

Issue 10

Introduction to the William A. Lester, Jr., Festschrift pp 1965–1966 DOI: 10.1021/jp801183j

Autobiography of William A. Lester, Jr. William A. Lester, Jr. pp 1967–1969 DOI: 10.1021/jp711904x

Curriculum Vitae of William A. Lester, Jr. pp 1970–1971 DOI: 10.1021/jp711910c

Graduate Students, Postdoctoral Associates and Collaborators of William A. Lester, Jr. p 1972 DOI: 10.1021/jp711909a

List of Awards for William A. Lester, Jr. p 1973 DOI: 10.1021/jp7119119

Publications of William A. Lester, Jr. pp 1974–1980 DOI: 10.1021/jp7119125

Proton Affinity of Methyl Peroxynitrate Rose M. Ravelo and Joseph S. Francisco pp 1981–1985 DOI: 10.1021/jp0744578 Supporting Info

Ab Initio Fragment Molecular Orbital Study of Molecular Interactions between Liganded Retinoid X Receptor and Its Coactivator; Part II:  Influence of Mutations in Transcriptional Activation Function 2 Activating Domain Core on the Molecular Interactions Mika Ito, Kaori Fukuzawa, Yuji Mochizuki, Tatsuya Nakano, and Shigenori Tanaka pp 1986–1998 DOI: 10.1021/jp075430r Supporting Info

Near-Threshold Electron Attachment as Regge Resonances:  Cross Sections for K, Rb, and Cs Atoms Alfred Z. Msezane, Zineb Felfli, and Dmitri Sokolovski pp 1999–2006 DOI: 10.1021/jp075416e

Use of Virtual Screening, Flexible Docking, and Molecular Interaction Fields To Design Novel HMG-CoA Reductase Inhibitors for the Treatment of Hypercholesterolemia Vinicius B. da Silva, Carlton A. Taft, and Carlos H. T. P. Silva pp 2007–2011 DOI: 10.1021/jp075502e

Gamma Distribution Model To Provide a Direct Assessment of the Overall Quality of Quantum Monte Carlo-Generated Electron Distributions Braden Coles, Paul Vrbik, Robert D. Giacometti, and Stuart M. Rothstein pp 2012–2017 DOI: 10.1021/jp075790e

Oligothiophene Dendrimers as New Building Blocks for Optical Applications Guda Ramakrishna, Ajit Bhaskar, Peter Bauerle, and Theodore Goodson III pp 2018–2026 DOI: 10.1021/jp076048h Supporting Info

Reaction Rates and Dissolution Mechanisms of Quartz as a Function of pH Shikha Nangia and Barbara J. Garrison pp 2027–2033 DOI: 10.1021/jp076243w

Chromium Aromatic Hydrocarbon Sandwich Molecules and the Eighteen-Electron Rule Michael R. Philpott and Yoshiyuki Kawazoe pp 2034–2042 DOI: 10.1021/jp076251c

Conductance of a Cobalt(II) Terpyridine Complex Based Molecular Transistor:  A Computational Analysis Trilisa M. Perrine and Barry D. Dunietz pp 2043–2048 DOI: 10.1021/jp076313z Supporting Info

Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units Leslie Vogt, Roberto Olivares-Amaya, Sean Kermes, Yihan Shao, Carlos Amador-Bedolla, and Alán Aspuru-Guzik pp 2049–2057 DOI: 10.1021/jp0776762

Characterizing Excited States of CH5+ with Diffusion Monte Carlo Charlotte E. Hinkle and Anne B. McCoy pp 2058–2064 DOI: 10.1021/jp709828v

Isomer Energy Differences for the C4H3 and C4H5 Isomers Using Diffusion Monte Carlo Dominik Domin, William A. Lester, Jr., Russell Whitesides, and Michael Frenklach pp 2065–2068 DOI: 10.1021/jp709940s

Simple STM Tip Functionalization for Rapid DNA Sequencing:  An Ab Initio Green's Function Study Ilya Yanov, J. J. Palacios, and Glake Hill pp 2069–2073 DOI: 10.1021/jp710956s

Quantum Monte Carlo for 3d Transition-Metal Atoms A. SarsaE. Buendía, F. J. Gálvez, and P. Maldonado pp 2074–2076 DOI: 10.1021/jp0776107

Theoretical Studies on the Mechanism of C−P Bond Cleavage of a Model α-Aminophosphonate in Acidic Condition Marek Doskocz, Szczepan Roszak, D. Majumdar, Jacek Doskocz, Roman Gancarz, and Jerzy Leszczynski pp 2077–2081 DOI: 10.1021/jp0762370 Supporting Info

Heats of Formation of Triplet Ethylene, Ethylidene, and Acetylene Minh Tho Nguyen, Myrna H. Matus, William A. Lester, Jr., and David A. Dixon pp 2082–2087 DOI: 10.1021/jp074769a Supporting Info

Bond Dissocation and Conformational Energetics of Tetrasulfur:  A Quantum Monte Carlo Study John A. W. Harkless and Joseph S. Francisco pp 2088–2092 DOI: 10.1021/jp076376h

Trajectory Surface Hopping Study of the O(3P) + Ethylene Reaction Dynamics Wenfang Hu, György Lendvay, Biswajit Maiti, and George C. Schatz pp 2093–2103 DOI: 10.1021/jp076716z

Toward the Exact Solution of the Electronic Schrödinger Equation for Noncovalent Molecular Interactions:  Worldwide Distributed Quantum Monte Carlo Calculations Martin Korth, Arne Lüchow, and Stefan Grimme pp 2104–2109 DOI: 10.1021/jp077592t

A Study of the Effect of Attenuation Curvature on Molecular Correlation Energies by Introducing an Explicit Cutoff Radius into Two-Electron Integrals Anthony D. Dutoi and Martin Head-Gordon pp 2110–2119 DOI: 10.1021/jp0775956

Conformations of Allyl Amine:  Theory vs Experiment Boris Galabov, Sunghwan Kim, Yaoming Xie, Henry F. Schaefer III, Matthew L. Leininger, and James R. Durig pp 2120–2124 DOI: 10.1021/jp710585q

Graphene Layer Growth Chemistry:  Five- and Six-Member Ring Flip Reaction Russell Whitesides, Dominik Domin, Romelia Salomón-Ferrer, William A. Lester, Jr., and Michael Frenklach pp 2125–2130 DOI: 10.1021/jp075785a Supporting Info

Issue 11

Ab Initio Structures for 90°-Twisted s-trans-1,3-Butadiene and Cyclooctatetraene:  The Naked sp2−sp2 Bond David Feller, Norman C. Craig, and Albert R. Matlin pp 2131–2133 DOI: 10.1021/jp7097334 Supporting Info

Determination of Complex Reaction Mechanisms. Analysis of Chemical, Biological and Genetic Networks John Ross pp 2134–2143 DOI: 10.1021/jp711313e

HCl Hydrates as Model Systems for Protonated Water V. Buch and A. DubrovskiyF. Mohamed and M. ParrinelloJ. SadlejA. D. HammerichJ. P. Devlin pp 2144–2161 DOI: 10.1021/jp076391m

Quantum Dynamics of Electronic Excitations in Biomolecular Chromophores:  Role of the Protein Environment and Solvent Joel Gilmore and Ross H. McKenzie pp 2162–2176 DOI: 10.1021/jp710243t

EPR Line Shifts and Line Shape Changes Due to Spin Exchange of Nitroxide-Free Radicals in Liquids 4. Test of a Method to Measure Re-Encounter Rates in Liquids Employing 15N and 14N Nitroxide Spin Probes Barney L Bales, Michelle Meyer, Steve Smith, and Miroslav Peric pp 2177–2181 DOI: 10.1021/jp7107494

The Solvation of Mg2+ with Gas-Phase Clusters Composed of Alcohol Molecules Bohan Wu, Bridgette J. Duncombe, and Anthony J. Stace pp 2182–2191 DOI: 10.1021/jp710369x

Dynamics of Hyperthermal Collisions of O(3P) with CO Amy L. Brunsvold, Hari P. Upadhyaya, Jianming Zhang, Russell Cooper, and Timothy K. MintonMatthew Braunstein and James W. Duff pp 2192–2205 DOI: 10.1021/jp710025v Supporting Info

Photoinduced Electron Transfer in Coaggregates of Dicyanonaphthalene and Pyrazoline Fugang Shen, Aidong Peng, Yu Chen, Yang Dong, Ziwen Jiang, Yaobing Wang, Hongbing Fu, and Jiannian Yao pp 2206–2210 DOI: 10.1021/jp076207x Supporting Info

A DFT Perspective on the Structures and Electronic Spectra of the Orange and Blue Isomers of Photochromic Dithizonatophenylmercury(II) Karel G. von Eschwege, Jeanet Conradie, and Jannie C. Swarts pp 2211–2218 DOI: 10.1021/jp076924r Supporting Info

Pronounced Non-Condon Effect as the Origin of the Quantum Beat Observed in the Time-Resolved Absorption Signal from Excited-State cis-Stilbene Kunihiko Ishii, Satoshi Takeuchi, and Tahei Tahara pp 2219–2227 DOI: 10.1021/jp077402e

He I Photoelectron Spectra and Valence Synchrotron Photoionization for XC(O)SCl (X = F, Cl) Compounds Mariana Geronés, Mauricio F. Erben, Rosana M. Romano, and Carlos O. Della VédovaLi Yao and Maofa Ge pp 2228–2234 DOI: 10.1021/jp7101034

Theoretical Study of the Structural and Electronic Properties of SimGen and SimGen- (s = m + n ≤ 7) Clusters Dan Bing, Quoc Chinh Nguyen, Xiao-feng Fan, and Jer-Lai Kuo pp 2235–2241 DOI: 10.1021/jp711172n

Spectroscopic Studies of Solutes in Aqueous Solution Bing-hua Chai, Jian-ming Zheng, Qing Zhao, and Gerald H. Pollack pp 2242–2247 DOI: 10.1021/jp710105n

Infrared Multiphoton Dissociation Spectroscopy of Cationized Serine:  Effects of Alkali-Metal Cation Size on Gas-Phase Conformation P. B. Armentrout, M. T. Rodgers, J. Oomens, and J. D. Steill pp 2248–2257 DOI: 10.1021/jp710885a Supporting Info

Infrared Multiphoton Dissociation Spectroscopy of Cationized Threonine:  Effects of Alkali-Metal Cation Size on Gas-Phase Conformation M. T. Rodgers, P. B. Armentrout, J. Oomens, and J. D. Steill pp 2258–2267 DOI: 10.1021/jp711237g Supporting Info

Conformational Stability from Variable Temperature FT-IR Spectra of Krypton Solutions, r0 Structural Parameters, Vibrational Assignment, and ab Initio Calculations of 4-Fluoro-1-butene Gamil A. Guirgis, Zhenhong Yu, Chao Zheng, Sarah Xiaohua Zhou, and James R. Durig pp 2268–2281 DOI: 10.1021/jp0748213 Supporting Info

Structure of Solvated Fe(CO)5:  Complex Formation during Solvation in Alcohols Joshua Lessing, Xiaodi Li, Taewoo Lee, and Christoph G. Rose-Petruck pp 2282–2292 DOI: 10.1021/jp075421i

3s Rydberg and Cationic States of Pyrazine Studied by Photoelectron Spectroscopy Mizuki OkuYu Hou, Xi Xing, Beth Reed, Hong Xu, Chao Chang, and Cheuk-Yiu NgKiyoshi Nishizawa, Keijiro Ohshimo, and Toshinori Suzuki pp 2293–2310 DOI: 10.1021/jp0771466

Quasi-Steady-State Laws in Enzyme Kinetics Banghe Li, Yuefeng Shen, and Bo Li pp 2311–2321 DOI: 10.1021/jp077597q

Excited Singlet States of Covalently Bound, Cofacial Dimers and Trimers of Perylene-3,4:9,10-bis(dicarboximide)s Jovan M. Giaimo, Jenny V. Lockard, Louise E. Sinks, Amy M. Scott, Thea M. Wilson, and Michael R. Wasielewski pp 2322–2330 DOI: 10.1021/jp710847q Supporting Info

Spectroscopic and Theoretical Study of the Electronic Structure of Curcumin and Related Fragment Molecules V. GalassoB. KovaA. ModelliM. F. OttavianiF. Pichierri pp 2331–2338 DOI: 10.1021/jp7108303

Study of the Valence Wave Function of Thiophene with High Resolution Electron Momentum Spectroscopy and Advanced Dyson Orbital Theories Y. R. Huang, B. Hajgató, C. G. Ning, S. F. Zhang, K. Liu, Z. H. Luo, J. K. Deng, and M. S. Deleuze pp 2339–2354 DOI: 10.1021/jp710845n

Strong Slowing Down of Water Reorientation in Mixtures of Water and Tetramethylurea Y. L. A. Rezus and H. J. Bakker pp 2355–2361 DOI: 10.1021/jp077135c

Role of Phenyl Radicals in the Growth of Polycyclic Aromatic Hydrocarbons Bikau Shukla, Akio Susa, Akira Miyoshi, and Mitsuo Koshi pp 2362–2369 DOI: 10.1021/jp7098398

Kinetics of Heterogeneous Reactions of HO2 Radical at Ambient Concentration Levels with (NH4)2SO4 and NaCl Aerosol Particles Fumikazu Taketani, Yugo Kanaya, and Hajime Akimoto pp 2370–2377 DOI: 10.1021/jp0769936

Hygroscopic Growth of Multicomponent Aerosol Particles Influenced by Several Cycles of Relative Humidity Thomas Rosenoern, Julie C. Schlenker, and Scot T. Martin pp 2378–2385 DOI: 10.1021/jp0771825

N2O5 Reactive Uptake on Aqueous Sulfuric Acid Solutions Coated with Branched and Straight-Chain Insoluble Organic Surfactants L. M. Cosman, D. A. Knopf, and A. K. Bertram pp 2386–2396 DOI: 10.1021/jp710685r

Role of the Antenna in Tissue Selective Probes Built of Lanthanide−Organic Chelates B. Andes Hess, Jr., A. Kdziorski, L. Smentek, and D. J. Bornhop pp 2397–2407 DOI: 10.1021/jp075736y

Theoretical Study of Neutral, Anionic, and Cationic Uracil−Ag and Uracil−Au Systems:  Nonconventional Hydrogen Bonds Job Valdespino-Saenz and Ana Martínez pp 2408–2414 DOI: 10.1021/jp711217s

Optical Rotatory Dispersion of 2,3-Hexadiene and 2,3-Pentadiene Kenneth B. Wiberg, Yi-gui Wang, Shaun M. Wilson, Patrick H. Vaccaro, William L. Jorgensen, T. Daniel Crawford, Micah L. Abrams, James R. Cheeseman, and Mark Luderer pp 2415–2422 DOI: 10.1021/jp076572o Supporting Info

Theoretical Study of the [2+2+2+1] Cycloaddition Mechanism of Enediynes and Carbon Monoxide Catalyzed by Rhodium M. Merced Montero-Campillo, Jesús Rodríguez-Otero, and Enrique Cabaleiro-Lago pp 2423–2427 DOI: 10.1021/jp077693r Supporting Info

Density Functional Theory Study of Uranium(VI) Aquo Chloro Complexes in Aqueous Solution Michael Bühl, Nicolas Sieffert, Volodymyr Golubnychiy, and Georges Wipff pp 2428–2436 DOI: 10.1021/jp710093w Supporting Info

Role of s−p Orbital Mixing in the Bonding and Properties of Second-Period Diatomic Molecules F. Matthias Bickelhaupt, Jeffrey K. Nagle, and William L. Klemm pp 2437–2446 DOI: 10.1021/jp710328f Supporting Info

Superoxide Radical Anion Adduct of 5,5-Dimethyl-1-pyrroline N-Oxide (DMPO). 3. Effect of Mildly Acidic pH on the Thermodynamics and Kinetics of Adduct Formation Randy A. Burgett, Xiaofeng Bao, and Frederick A. Villamena pp 2447–2455 DOI: 10.1021/jp7107158 Supporting Info

Novel 1,3-Dipolar Cycloadditions of Dinitraminic Acid:  Implications for the Chemical Stability of Ammonium Dinitramide Martin Rahm and Tore Brinck pp 2456–2463 DOI: 10.1021/jp710559g

Comparative Quantum Mechanics/Molecular Mechanics (QM/MM) and Density Functional Theory Calculations on the Oxo−Iron Species of Taurine/α-Ketoglutarate Dioxygenase Elizabeth Godfrey, Cristina S. Porro, and Sam P. de Visser pp 2464–2468 DOI: 10.1021/jp710999v Supporting Info

Electrostatic and Covalent Contributions in the Coordination Bonds of Transition Metal Complexes Zhenhai Xiong, Yang Liu, and Huai Sun pp 2469–2476 DOI: 10.1021/jp710217p Supporting Info

Theoretical Study on the Structure and Stability of Some Unusual Boron−Nitrogen Helices Csaba E. Szakacs and Paul G. Mezey pp 2477–2481 DOI: 10.1021/jp076844n

DFT-Based Linear Solvation Energy Relationships for the Infrared Spectral Shifts of Acetone in Polar and Nonpolar Organic Solvents Chia M. Chang pp 2482–2488 DOI: 10.1021/jp710118r

Density Embedded VB/MM:  A Hybrid ab Initio VB/MM with Electrostatic Embedding Avital Sharir-Ivry, Hadar A. Crown, Wei Wu, and Avital Shurki pp 2489–2496 DOI: 10.1021/jp710395b Supporting Info

Electronic Band Structure of Tetracene−TCNQ and Perylene−TCNQ Compounds I. Shokaryev, A. J. C. Buurma, O. D. Jurchescu, M. A. Uijttewaal, G. A. de Wijs, T. T. M. Palstra, and R. A. de Groot pp 2497–2502 DOI: 10.1021/jp0753777

Strain in Biphenylene and Some of Its Derivatives Igor Novak pp 2503–2506 DOI: 10.1021/jp711243k Supporting Info

Issue 12

Isotope Effects in Isotope-Exchange Reactions:  Evidence for a Large 12C/13C Kinetic Isotope Effect in the Gas Phase Giulia de Petris and Anna Troiani pp 2507–2510 DOI: 10.1021/jp710634p

Excited State Hydrogen Bond Dynamics:  Coumarin 102 in Acetonitrile−Water Binary Mixtures Nathan P. Wells, Matthew J. McGrath, J. Ilja Siepmann, David F. Underwood, and David A. Blank pp 2511–2514 DOI: 10.1021/jp710889t

Near-Infrared Photoluminescence from a Plutonyl Ion Marianne P. Wilkerson and John M. Berg pp 2515–2518 DOI: 10.1021/jp711453j

Anisotropic Pseudorotation of the Photoexcited Triplet State of Fullerene C60 in Molecular Glasses Studied by Pulse EPR Mikhail N. Uvarov, Leonid V. Kulik, Mikhail A. Bizin, Valentina N. Ivanova, Ruslan B. Zaripov, and Sergei A. Dzuba pp 2519–2525 DOI: 10.1021/jp0765291

Real-Time Observation of the Spin-State Mixing Process of a Micellized Radical Pair in Weak Magnetic Fields by Nanosecond Fast Field Switching Tomoaki Miura and Hisao Murai pp 2526–2532 DOI: 10.1021/jp077505x Supporting Info

Photoinduced Electron Transfer of N-[(3- and 4-Diarylamino)phenyl]-1,8-Naphthalimide Dyads:  Orbital-Orthogonal Approach in a Short-linked D−A System Seiichiro Takahashi, Koichi Nozaki, Masatoshi Kozaki, Shuichi Suzuki, Kazutoshi Keyaki, Akio Ichimura, Toshio Matsushita, and Keiji Okada pp 2533–2542 DOI: 10.1021/jp710102h Supporting Info

Rotationally Resolved IR-Diode Laser Studies of Ground-State CO2 Excited by Collisions with Vibrationally Excited Pyridine Jeremy A. Johnson, Kilyoung Kim, Maurine Mayhew, Deborah G. Mitchell, and Eric T. Sevy pp 2543–2552 DOI: 10.1021/jp076543d

Non-RRKM Dynamics in the CH3O2 + NO Reaction System Philip J. Stimac and John R. Barker pp 2553–2562 DOI: 10.1021/jp710016n

Impact of Ligand Protonation on Higher-Order Metal Complexation Kinetics in Aqueous Systems Raewyn M. Town and Herman P. van Leeuwen pp 2563–2571 DOI: 10.1021/jp7104242 Supporting Info

Infrared−Vacuum Ultraviolet Pulsed Field Ionization-Photoelectron Study of C2H4+ Using a High-Resolution Infrared Laser Xi Xing, Beth Reed, Mi-Kyung Bahng, and C. Y. Ng pp 2572–2578 DOI: 10.1021/jp711684w

Sensitivity Analysis of Uncertainty in Model Prediction Trent Russi, Andrew Packard, Ryan Feeley, and Michael Frenklach pp 2579–2588 DOI: 10.1021/jp076861c

Synthesis and Characterization of Protonated Zirconium Trisilicate and Its Exchange Phases with Strontium Christopher S. Fewox and Abraham Clearfield pp 2589–2597 DOI: 10.1021/jp709592x

Effect of Substituting Oxygen for Terminal Nitrogen in Aniline Oligomers:  a DFT Comparison of Hydroxyl and Amino Terminated Aniline Trimers Lawrence T. Sein, Jr. pp 2598–2603 DOI: 10.1021/jp076482j Supporting Info

A Quantum Mechanical Study of the Decomposition of CF3OCF3 and CF3CF2OCF2CF3 in the Presence of AlF3 Bangwu Jiang, David J. Keffer, and Brian J. Edwards pp 2604–2609 DOI: 10.1021/jp0768017 Supporting Info

Theoretical Investigation of Small Polyatomic Ions Observed in Inductively Coupled Plasma Mass Spectrometry:  HxCO+ and HxN2+ (x = 1, 2, 3) Kyle C. Sears, Jill W. Ferguson, Timothy J. Dudley, R. S. Houk, and Mark S. Gordon pp 2610–2617 DOI: 10.1021/jp077209k Supporting Info

Ab Initio Calculations on the Thermodynamic Properties of Azaspiropentanes Ryan M. Richard and David W. Ball pp 2618–2627 DOI: 10.1021/jp077411n Supporting Info

Coordination Studies of Al-EDTA in Aqueous Solution Orkid Coskuner and Emily A. A. Jarvis pp 2628–2633 DOI: 10.1021/jp7098575

On Achieving Experimental Accuracy from Molecular Dynamics Simulations of Flexible Molecules:  Aqueous Glycerol Austin B. Yongye, B. Lachele Foley, and Robert J. Woods pp 2634–2639 DOI: 10.1021/jp710544s Supporting Info

NMR Solvent Shifts of Acetonitrile from Frozen Density Embedding Calculations Rosa E. Bulo, Christoph R. Jacob, and Lucas Visscher pp 2640–2647 DOI: 10.1021/jp710609m Supporting Info

Theoretical Investigation of Molecular Properties of the First Excited State of the Phenoxyl Radical Chi-Wen Cheng, Yuan-Pern Lee, and Henryk A. Witek pp 2648–2657 DOI: 10.1021/jp711267w Supporting Info

Toward Calculations of the 129Xe Chemical Shift in Xe@C60 at Experimental Conditions:  Relativity, Correlation, and Dynamics Michal Straka, Perttu Lantto, and Juha Vaara pp 2658–2668 DOI: 10.1021/jp711674y Supporting Info

Born−Oppenheimer Symmetry Breaking in the State of NO2:  Importance of Static and Dynamic Correlation Effects Partha P. Bera, Yukio Yamaguchi, and Henry F. Schaefer, IIIT. Daniel Crawford pp 2669–2676 DOI: 10.1021/jp077561y

Generalized van Vleck Perturbation Theory (GVVPT2) Study of the Excited States of Benzene and the Azabenzenes Ajitha Devarajan, Alexander V. Gaenko, Yuri G. Khait, and Mark R. Hoffmann pp 2677–2682 DOI: 10.1021/jp077702w

Electronic Structure of LaF+ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory Hiroko Moriyama, Yoshihiro Watanabe, Haruyuki Nakano, and Hiroshi Tatewaki pp 2683–2692 DOI: 10.1021/jp7096197

Theoretical Study of the Reaction Mechanism of HCN+ and CH4 of Relevance to Titan's Ion Chemistry Yan Li, Hui-ling Liu, Xu-ri Huang, Cai-yun Geng, Chia-chung Sun, and Au-chin Tang pp 2693–2701 DOI: 10.1021/jp710006b

Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation Tobias Benighaus, Robert A. DiStasio, Jr., Rohini C. Lochan, Jeng-Da Chai, and Martin Head-Gordon pp 2702–2712 DOI: 10.1021/jp710439w Supporting Info

Combined Quantum Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in Solution Marat Valiev and Eric J. BylaskaMichel DupuisPaul G. Tratnyek pp 2713–2720 DOI: 10.1021/jp7104709

How To Determine Whether Intramolecular H···H Interactions Can Be Classified as Dihydrogen Bonds Ibon Alkorta, José Elguero, and Sławomir J. Grabowski pp 2721–2727 DOI: 10.1021/jp711387g

Inelastic Scattering with Chebyshev Polynomials and Preconditioned Conjugate Gradient Minimization Burcin Temel, Greg Mills, and Horia Metiu pp 2728–2737 DOI: 10.1021/jp0760307

Controllability and Observability of the Photophysical System of Intermolecular Two-State Excited-State Processes Noël Boens, Eugene Novikov, and Marcel Ameloot pp 2738–2742 DOI: 10.1021/jp710050e

Ab Initio Prediction of the Potential Energy Surface and Vibration−Rotation Energy Levels of CaCl2 Jacek Koput pp 2743–2746 DOI: 10.1021/jp711785p Supporting Info

Formation of Hydroxyl Radical from the Photolysis of Frozen Hydrogen Peroxide Liang Chuand Cort Anastasio* pp 2747–2748 DOI: 10.1021/jp800491n

Issue 13

Ultrafast Intramolecular Charge Transfer with Strongly Twisted Aminobenzonitriles:  4-(Di-tert-butylamino)benzonitrile and 3-(Di-tert-butylamino)benzonitrile Sergey I. Druzhinin, Srinivas Reddy Dubbaka, Paul Knochel, Sergey A. Kovalenko, Peter Mayer, Tamara Senyushkina, and Klaas A. Zachariasse pp 2749–2761 DOI: 10.1021/jp7097526 Supporting Info

Effect of the Excitation Energy on the (HI)2 Nonadiabatic Photodissociation Dynamics S. López-López, R. Prosmiti, and A. García-Vela pp 2762–2772 DOI: 10.1021/jp710696e

Experimental and Computational Investigation of Gas-Phase Reaction of Chlorine with n-Propanol:  Observation of Chloropropanol Conformational Isomerization at Room Temperature T. Yamanaka and M. KawasakiM. D. Hurley and T. J. WallingtonL. Xiao and W. F. Schneider pp 2773–2781 DOI: 10.1021/jp711882c

Electronic State Spectroscopy of c-C5F8 Explored by Photoabsorption, Electron Impact, Photoelectron Spectroscopies and Ab Initio Calculations P. Limão-Vieira, D. Duflot, A. Giuliani, E. Vasekova, J. M. C. Lourenço, P. M. Santos, S. V. Hoffmann, N. J. Mason, J. Delwiche, and M.-J. Hubin-Franskin pp 2782–2793 DOI: 10.1021/jp7107939

Activation Processes with Memory Alexander V. Zhukov and Sang Wook KimThomas F. George pp 2794–2802 DOI: 10.1021/jp710649k

Aqueous Photochemistry of Methyl-Benzoquinone Daqing Gan, Min Jia, Pamela P. Vaughan, Daniel E. Falvey, and Neil V. Blough pp 2803–2812 DOI: 10.1021/jp710724e Supporting Info

Two-State Model Based on Electron-Transfer Reactivity Changes to Quantify the Noncovalent Interaction between Co(NH3)5Cl2+ and 18-Crown-6 Ether:  The Effect of Second-Sphere Coordination on Electron-Transfer Processes M. Borreguero and R. Prado-Gotor pp 2813–2819 DOI: 10.1021/jp7112544

Temperature Dependence of the Heterogeneous Reaction of Carbonyl Sulfide on Magnesium Oxide Yongchun Liu, Hong He, and Qingxin Ma pp 2820–2826 DOI: 10.1021/jp711302r

A Kinetic and Mechanistic Study of the Amino Acid Catalyzed Aldol Condensation of Acetaldehyde in Aqueous and Salt Solutions Barbara Nozière and Armando Córdova pp 2827–2837 DOI: 10.1021/jp7096845

π and σ-Phenylethynyl Radicals and Their Isomers o-, m-, and p-Ethynylphenyl:  Structures, Energetics, and Electron Affinities Raj K. Sreeruttun, Ponnadurai Ramasami, Chaitanya S. Wannere, Andrew C. Simmonett, and Henry F. Schaefer, III pp 2838–2845 DOI: 10.1021/jp0763329 Supporting Info

Nature of Hydrogen Interaction and Saturation on Small Titanium Clusters P. Tarakeshwar, T. J. Dhilip Kumar, and N. Balakrishnan pp 2846–2854 DOI: 10.1021/jp076718j Supporting Info

Instability of the Al42- “All-Metal Aromatic” Ion and Its Implications Daniel S. Lambrecht and Timo FleigThomas Sommerfeld pp 2855–2862 DOI: 10.1021/jp077377c

Molecular Dynamics Study of the Thermal Behavior of Nanometer-Sized Au Hollow Cubes Francesco Delogu pp 2863–2869 DOI: 10.1021/jp077713p

Influence of the Central Metal Ion on Nonlinear Optical and Two-Photon Absorption Properties of Push−Pull Transition Metal Porphyrins Paresh C. Ray, P. Bonifassi, and J. Leszczynski pp 2870–2879 DOI: 10.1021/jp7096179

An Approach to Hydration of Model Silica Materials by Exploring Their Multiple Minima Hypersurfaces. The Role of Entropy of Association Luis A. Montero-Cabrera, Y. Pérez-Badell, and M. J. Mora-Fonz pp 2880–2887 DOI: 10.1021/jp710583n

Structure and Energetics of Ammonia Clusters (NH3)n (n = 3−20) Investigated Using a Rigid−Polarizable Model Derived from ab Initio Calculations Paula E. Janeiro-Barral, Massimo Mella, and E. Curotto pp 2888–2898 DOI: 10.1021/jp7106796

On the Origin of the Color in the Solid State. Crystal Structure and Optical and Magnetic Properties of 4-Cyanopyridinium Hydrogensquarate Monohydrate Bojidarka B. Koleva, Tsonko Kolev, Rüdiger W. Seidel, Heike Mayer-Figge, Michael Spiteller, and William S. Sheldrick pp 2899–2905 DOI: 10.1021/jp710765v

Structural Evolution:  Mechanism of Olefin Insertion in Hydroformylation Reaction Juan P. Salinas-Olvera, Rosa M. Gómez, and Fernando Cortés-Guzmán pp 2906–2912 DOI: 10.1021/jp711200n

2,3-Diphenylbutadiene and Donor−Acceptor Functionalized Derivatives:  Exploring the Competition between Conjugation Paths in Branched π-Systems Peter A. Limacher and Hans Peter Lüthi pp 2913–2919 DOI: 10.1021/jp711329f

Ab Initio Modeling of the Electronic Circular Dichroism Induced in Porphyrin Chromophores Jiří Šebek and Petr Bouř pp 2920–2929 DOI: 10.1021/jp711364j

Molecular Content and Structure of Aqueous Organic Nanodroplets from the Vapor−Liquid Nucleation Study of the Water/n-Nonane/1-Alcohol Series Ricky B. Nellas, Samuel J. Keasler, and Bin Chen pp 2930–2939 DOI: 10.1021/jp711452r

Identification of Active Sites of Biomolecules. 1. Methyl-α-mannopyranoside and FeIII Orkid Coskuner, Denis E. Bergeron, Luis Rincon, Jeffrey W. Hudgens, and Carlos A. Gonzalez pp 2940–2947 DOI: 10.1021/jp711759q

Three-Dimensional Through-Space/Through-Bond Delocalization in Cyclophane Systems:  A Molecule-in-Molecule Approach Hsin-Chieh Lin and Bih-Yaw Jin pp 2948–2954 DOI: 10.1021/jp0763127 Supporting Info

Theoretical Studies of Carbocations in Ion Pairs. 8.1 Search for Anchimeric Assistance in the Ionization of 2-Butyl Cation Precursors Dan Frcaşiu and Rodica Leu pp 2955–2961 DOI: 10.1021/jp0750553 Supporting Info

Microsolvation of Hydrogen Sulfide:  Exploration of H2S·(H2O)n and SH-·H3O+·(H2O)n-1 (n = 5−7) Cluster Structures on Ab Initio Potential Energy Surfaces by the Scaled Hypersphere Search Method Satoshi Maeda and Koichi Ohno pp 2962–2968 DOI: 10.1021/jp710494n Supporting Info

Molecular Structure and Conformations of para-Methylbenzene Sulfonamide and ortho-Methylbenzene Sulfonamide:  Gas Electron Diffraction and Quantum Chemical Calculations Study Vjacheslav M. Petrov, Georgiy V. Girichev, Heinz Oberhammer, Valentina N. Petrova, Nina I. Giricheva, Anna V. Bardina, and Sergey N. Ivanov pp 2969–2976 DOI: 10.1021/jp710532z Supporting Info

Experimental and Molecular Dynamics Simulation Study of the Sublimation and Vaporization Energetics of Iron Metalocenes. Crystal Structures of Fe(η5-C5H4CH3)2 and Fe[(η5-(C5H5)(η5-C5H4CHO)] Cláudio M. Lousada, Susana S. Pinto, José N. Canongia Lopes, M. Fátima Minas da Piedade, Hermínio P. Diogo, and Manuel E. Minas da Piedade pp 2977–2987 DOI: 10.1021/jp7107818 Supporting Info

Heterolytic Bond Dissociation in Water:  Why Is It So Easy for C4H9Cl But Not for C3H9SiCl? Peifeng Su, Lingchun Song, Wei Wu, Sason Shaik, and Philippe C. Hiberty pp 2988–2997 DOI: 10.1021/jp8004647 Supporting Info

Issue 14

Two-Dimensional Coherent Double Resonance Electronic Spectroscopy Peter C. Chen and Marcia Gomes pp 2999–3001 DOI: 10.1021/jp710247h

Quantum Mechanical Calculations for the H2O + hν → O(1D) + H2 Photodissociation Process Rob van HarreveltMarc C. van Hemert pp 3002–3009 DOI: 10.1021/jp711857w

C−C versus C−H Bond Activation of Alkynes by Early Second-Row Transition Metal Atoms Ryan Z. Hinrichs, Jonathan J. Schroden, and H. Floyd Davis pp 3010–3019 DOI: 10.1021/jp800077m

Matrix Isolation Infrared Observation of HxSi(N2)y (x = 0, 1, 2 and y = 1, 2) Transient Species Using a 121-nm Vacuum Ultraviolet Photolysis Source Jay C. Amicangelo, Christopher T. Dine, Daniel G. Irwin, Cynthia J. Lee, Natalie C. Romano, and Nancy L. Saxton pp 3020–3030 DOI: 10.1021/jp076466m Supporting Info

Kinetics and Mechanism of Proton Transfer between Disubstituted Benzoic Acids and Carbinol Base of Crystal Violet in Chlorobenzene Susanta K. Sen Gupta and Ruchi Shrivastava pp 3031–3035 DOI: 10.1021/jp709887q

Inhomogeneous Broadening, Luminescence Origin and Optical Amplification in Bismuth-Doped Glass Jinjun Ren, Guoping Dong, Shiqing Xu, Renqiang Bao, and Jianrong Qiu pp 3036–3039 DOI: 10.1021/jp709987r

Temperature Dependences for the Reactions of O- and O2- with O2(a1Δg) from 200 to 700 K Anthony Midey, Itzhak Dotan, and A. A. Viggiano pp 3040–3045 DOI: 10.1021/jp710539s

The Relationship between 207Pb NMR Chemical Shift and Solid-State Structure in Pb(II) Compounds O. Dmitrenko, Shi Bai, Peter A. Beckmann, Scott van Bramer, Alexander J. Vega, and C. Dybowski pp 3046–3052 DOI: 10.1021/jp711182z Supporting Info

A Microwave Spectroscopic and Quantum Chemical Study of 3-Butyne-1-selenol (HSeCH2CH2CCH) Harald Møllendal, Rajmund Mokso, and Jean-Claude Guillemin pp 3053–3060 DOI: 10.1021/jp7112973 Supporting Info

Electronic Structure of Substituted Benzoquinones and Quinonechloroimides Igor NovakBranka Kova pp 3061–3065 DOI: 10.1021/jp711661t Supporting Info

Photoacid−Base Reaction in Ice via a Mobile L-Defect Anna Uritski and Dan Huppert pp 3066–3078 DOI: 10.1021/jp076874q

Effects of Ionic Liquid [bmim][PF6] on Absorption Spectra and Reaction Kinetics of the Duroquinone Triplet State in Acetonitrile Guanglai Zhu, Guozhong Wu, Maolin Sha, Dewu Long, and Side Yao pp 3079–3085 DOI: 10.1021/jp077112y Supporting Info

Competing Channels in the Thermal Decomposition of Azidoacetone Studied by Pyrolysis in Combination with Molecular Beam Mass Spectrometric Techniques Patrick O'Keeffe, Giorgio Scotti, Domenico Stranges, Paula Rodrigues, M. Teresa Barros, and Maria L. Costa pp 3086–3093 DOI: 10.1021/jp077406j Supporting Info

Molecular Self-Assembly Inhibition Leads to Basket-Shaped Cyclophane Formation with Chiral Dynamics Wei Wang, Alex D. Bain, Li-Qiong Wang, Gregory J. Exarhos, and Alexander D. Q. Li pp 3094–3103 DOI: 10.1021/jp077650a Supporting Info

Reactive Uptake of NO3, N2O5, NO2, HNO3, and O3 on Three Types of Polycyclic Aromatic Hydrocarbon Surfaces Simone Gross and Allan K. Bertram pp 3104–3113 DOI: 10.1021/jp7107544

Dissolution of Solid NaCl Nanoparticles Embedded in Supersaturated Water Vapor Probed by Molecular Dynamic Simulations Alexander Y. Zasetsky, James J. Sloan, and Igor M. Svishchev pp 3114–3118 DOI: 10.1021/jp709754j

AIM Analysis of Intramolecular Hydrogen Bonding in O-Hydroxy Aryl Schiff Bases A. Filarowski and I. Majerz pp 3119–3126 DOI: 10.1021/jp076253x

Ab Initio Study of the Interaction of CHX3 (X = H, F, Cl, or Br) with Benzene and Hexafluorobenzene C. Dale Keefe and Merrill Isenor pp 3127–3132 DOI: 10.1021/jp076563f

ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia Adri C. T. van Duin, Boris V. Merinov, Seung Soon Jang, and William A. Goddard III pp 3133–3140 DOI: 10.1021/jp076775c Supporting Info

Competition Among fcc-Like, Double-Layered Flat, Tubular Cage, and Close-Packed Structural Motifs for Medium-Sized Aun (n = 21−28) Clusters Dongxu Tian and Jijun Zhao pp 3141–3144 DOI: 10.1021/jp7116938 Supporting Info

Bond Dissociation Energies in Second-Row Compounds Daniel J. Grant, Myrna H. Matus, Jackson R. Switzer, and David A. DixonJoseph S. FranciscoKarl O. Christe pp 3145–3156 DOI: 10.1021/jp710373e Supporting Info

Theoretical Study on Photophysical Properties of Bis-Dipolar Diphenylamino-Endcapped Oligoarylfluorenes as Light-Emitting Materials Yan-Ling Liu, Ji-Kang Feng, and Ai-Min Ren pp 3157–3164 DOI: 10.1021/jp7104067

Electronic Nature of Carbonium Ions and Their Silicon Analogues Caio L. Firme, O. A. C. Antunes, and Pierre M. Esteves pp 3165–3171 DOI: 10.1021/jp710606n Supporting Info

Thermochemistry of Methyl and Ethyl Nitro, RNO2, and Nitrite, RONO, Organic Compounds Rubik Asatryan and Joseph W. BozzelliJohn M. Simmie pp 3172–3185 DOI: 10.1021/jp710960u

Theoretical Studies on the Magnetic Bistability of Dinickel Complex Tuned by Azide Jiangyu Bian, Yingfei Chang, and Jingping Zhang pp 3186–3191 DOI: 10.1021/jp711121z Supporting Info

Theoretical Comparison of Ketene Dimerization in the Gas and Liquid Phase Giovanni Morales, Ramiro Martínez, and Tom Ziegler pp 3192–3200 DOI: 10.1021/jp711204v Supporting Info

Thermochemistry and Gas-Phase Ion Energetics of 2-Hydroxy-4-methoxy-benzophenone (Oxybenzone) A. F. Lago, P. Jimenez, R. Herrero, J. Z. Dávalos, and J.-L. M. Abboud pp 3201–3208 DOI: 10.1021/jp7111999 Supporting Info

Tautomeric Properties and Gas-Phase Structure of 3-Chloro-2,4-pentanedione Natalya V. Belova, Heinz Oberhammer, Georgiy V. Girichev, and Sergey A. Shlykov pp 3209–3214 DOI: 10.1021/jp711290e

Resonance Raman Scattering of Rhodamine 6G as Calculated by Time-Dependent Density Functional Theory:  Vibronic and Solvent Effects Julien Guthmuller and Benoît Champagne pp 3215–3223 DOI: 10.1021/jp7112279

Geometries, Stabilities, and Vibrational Properties of Bimetallic Mo2-Doped Gen (n = 9−15) Clusters:  A Density Functional Investigation Jin Wang and Ju-Guang Han pp 3224–3230 DOI: 10.1021/jp710238t Supporting Info

Theoretical Studies of the Tautomers of Pyridinethiones Yu Adam Zhang, Vishakha Monga, Chris Orvig, and Yan Alexander Wang pp 3231–3238 DOI: 10.1021/jp0744026 Supporting Info

Theoretical Study of Hydrogen Abstraction and Sulfur Insertion in the Reaction H2S + S Chenlai (Ryan) Zhou, Karina Sendt, and Brian S. Haynes pp 3239–3247 DOI: 10.1021/jp710488d Supporting Info

Ab Initio Prediction of the Structure and Vibration−Rotation Spectroscopic Properties of Li2OH and Li2OH+ Artur Gertych and Jacek Koput pp 3248–3252 DOI: 10.1021/jp710483f Supporting Info

Use of Effective Core Potential Calculations for the Conformational and Vibrational Study of Platinum(II) Anticancer Drugs. cis-Diamminedichloroplatinum(II) as a Case Study Sónia M. Fiuza, Ana M. Amado, Maria P. M. Marques, and Luis A. E. Batista de Carvalho pp 3253–3259 DOI: 10.1021/jp710868p Supporting Info

On the Spectacular Structural Isomorphism between CnHs Monoradical and Cn+sHs+3 Diradical Benzenoid Hydrocarbons:  From Reactive Intermediates to Vacancy (Hole) Defects in Graphite Jerry Ray Dias pp 3260–3274 DOI: 10.1021/jp7114077

Low-Lying Rydberg States of HCl J. Pitarch-Ruiz, A. Sánchez de Merás, and J. Sánchez-MarínA. M. Velasco, C. Lavín, and I. Martín pp 3275–3280 DOI: 10.1021/jp711905c

Issue 15

Free Carboxylate Stretching Modes Jos Oomens and Jeffrey D. Steill pp 3281–3283 DOI: 10.1021/jp801806e Supporting Info

Reaction Dynamics of Phenyl Radicals (C6H5) with Propylene (CH3CHCH2) and Its Deuterated Isotopologues Fangtong Zhang, Xibin Gu, Ying Guo, and Ralf I. Kaiser pp 3284–3290 DOI: 10.1021/jp711146a

Correlation of Transverse and Rotational Diffusion Coefficient:  A Probe of Chemical Composition in Hydrocarbon Oils Albina R. MutinaMartin D. Hürlimann pp 3291–3301 DOI: 10.1021/jp710254d

Polarity Dependence of the Radiative and Nonradiative Rates of Flavone Derivatives Comprising Structurally Similar Amino Moieties:  Change in the Nature of the Emitting State Moloy Sarkar, Ravi Kumar Kanaparthi, Bhaswati Bhattacharya, and Anunay Samanta pp 3302–3310 DOI: 10.1021/jp710245b Supporting Info

Photofragmentation of closo-Carboranes Part 1:  Energetics of Decomposition Danqin Feng, Jing Liu, Adam P. Hitchcock, A. L. David Kilcoyne, Tolek Tyliszczak, Norman F. Riehs, Eckart Rühl, John D. Bozek, David McIlroy, and Peter A. Dowben pp 3311–3318 DOI: 10.1021/jp711019q

Experimental and Theoretical Studies of Sodium Cation Interactions with the Acidic Amino Acids and Their Amide Derivatives A. L. Heaton, R. M. Moision, and P. B. Armentrout pp 3319–3327 DOI: 10.1021/jp711649g Supporting Info

Experimental and Theoretical Studies of Sodium Cation Complexes of the Deamidation and Dehydration Products of Asparagine, Glutamine, Aspartic Acid, and Glutamic Acid A. L. Heaton, S. J. Ye, and P. B. Armentrout pp 3328–3338 DOI: 10.1021/jp800439j Supporting Info

Femtosecond Photolysis of Aqueous Formamide Christian Petersen, Niels Henning Dahl, Svend Knak Jensen, Jens Aage Poulsen, Jan Thøgersen, and Søren Rud Keiding pp 3339–3344 DOI: 10.1021/jp7110764

Gas Production in the Radiolysis of Poly(vinyl chloride) Jay A. LaVerne, Eduardo A. Carrasco-Flores, M. S. Araos, and Simon M. Pimblott pp 3345–3351 DOI: 10.1021/jp7113972

Radiation-Induced Decomposition of PETN and TATB under Extreme Conditions Hubertus Giefers and Michael Pravica pp 3352–3359 DOI: 10.1021/jp710512b

Structure of the Phenylacetylene−Water Complex as Revealed by Infrared-Ultraviolet Double Resonance Spectroscopy Prashant Chandra Singh, Biswajit Bandyopadhyay, and G. Naresh Patwari pp 3360–3363 DOI: 10.1021/jp710311p

Analyzing Nonexponential Kinetics with Multiple Population-Period Transient Spectroscopy (MUPPETS) Champak Khurmi and Mark A. Berg pp 3364–3375 DOI: 10.1021/jp710711w Supporting Info

Photoinduced Energy and Electron-Transfer Processes in Porphyrin−Perylene Bisimide Symmetric Triads Marco Ghirotti, Claudio Chiorboli, Chang-Cheng You, Frank Würthner, and Franco Scandola pp 3376–3385 DOI: 10.1021/jp7109516 Supporting Info

Metastability of MCM-41 and Al-MCM-41 Colin P. Guthrie and Eric J. Reardon pp 3386–3390 DOI: 10.1021/jp710434y

Charge Transfer and OH Vibrational Frequency Red Shifts in Nitrate−Water Clusters Sai G. Ramesh and Suyong ReJames T. Hynes pp 3391–3398 DOI: 10.1021/jp0761012

Microhydration of NO3-:  A Theoretical Study on Structure, Stability and IR Spectra A. K. Pathak, T. Mukherjee, and D. K. Maity pp 3399–3408 DOI: 10.1021/jp711108q

Magnetic Interactions in Alkyl Substituted Cyclohexane Diradical Systems:  A Broken Symmetry Approach Prasenjit Seal and Swapan Chakrabarti pp 3409–3413 DOI: 10.1021/jp076654c Supporting Info

Evidence of an Unexpectedly Long C−C Bond (>2.7 Å) in 1,3-Metalladiyne Complexes [Cp2MCCR]2 (M = Ti, Zr):  QTAIM and ELF Analyses Isaac Vidal, Santiago Melchor, and José A. Dobado pp 3414–3423 DOI: 10.1021/jp075370p Supporting Info

Understanding the Electronic Structure, Reactivity, and Hydrogen Bonding for a 1,2-Diphosphonium Dication David J. Wolstenholme, Jan J. Weigand, Reagan J. Davidson, Jason K. Pearson, and T. Stanley Cameron pp 3424–3431 DOI: 10.1021/jp710527z Supporting Info

Low-Temperature FTIR Spectroscopic and Theoretical Study on an Energetic Nitroimine:  Dinitroammeline (DNAM) P. N. Simões, I. Reva, L. M. Pedroso, R. Fausto, and A. A. Portugal pp 3432–3443 DOI: 10.1021/jp711153g Supporting Info

Binding Properties of Cu+/2+-(glycyl)nglycine Complexes (n = 1−3) Albert Rimola, Erika Constantino, Luis Rodríguez-Santiago, and Mariona Sodupe pp 3444–3453 DOI: 10.1021/jp711189s

Quantum Chemistry Study on Cation Structures of Fluorinated and Chlorinated Germanes and Their Radicals Liming Wang and Jingsong Zhang pp 3454–3465 DOI: 10.1021/jp7115752

Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens:  The 3d0-Metals John S. Sears and C. David Sherrill pp 3466–3477 DOI: 10.1021/jp711595w Supporting Info

Density Functional Theory Study of Intramolecular Hydrogen Bonding and Proton Transfer in o-Hydroxyaryl Ketimines Aleksander Filarowski, Aleksander Koll, Poul Erik Hansen, and Malgorzata Kluba pp 3478–3485 DOI: 10.1021/jp076991l

A New Scale of Electronegativity Based on Electrophilicity Index Siamak Noorizadeh and Ehsan Shakerzadeh pp 3486–3491 DOI: 10.1021/jp709877h

Cooperativity in Intramolecular Bifurcated Hydrogen Bonds:  An Ab Initio Study Rubén D. Parra and Jessica Ohlssen pp 3492–3498 DOI: 10.1021/jp711956u

Issue 16

Ionization of Imidazole in the Gas Phase, Microhydrated Environments, and in Aqueous Solution Barbara Jagoda-Cwiklik, Petr Slavíek, Lukasz Cwiklik, Dirk Nolting, Bernd Winter, and Pavel Jungwirth pp 3499–3505 DOI: 10.1021/jp711476g

Solvation-Driven Excited-State Dynamics of [Re(4-Et-Pyridine)(CO)3(2,2‘-bipyridine)]+ in Imidazolium Ionic Liquids. A Time-Resolved Infrared and Phosphorescence Study Ana Maria Blanco-Rodríguez, Kate L. Ronayne, Stanislav Záliš, Jan Sýkora, Martin Hof, and Antonín Vlek, Jr. pp 3506–3514 DOI: 10.1021/jp710442v Supporting Info

Evaluation of Different Implementations of the Thomson Liquid Drop Model:  Comparison to Monovalent and Divalent Cluster Ion Experimental Data William A. Donald and Evan R. Williams pp 3515–3522 DOI: 10.1021/jp711012b

Spatially Resolved Vibrational Energy Transfer in Molecular Monolayers Jeffrey A. Carter, Zhaohui Wang, and Dana D. Dlott pp 3523–3529 DOI: 10.1021/jp800278c

Ultrafast Charge-Transfer-to-Solvent Dynamics of Iodide in Tetrahydrofuran. 2. Photoinduced Electron Transfer to Counterions in Solution Arthur E. Bragg and Benjamin J. Schwartz pp 3530–3543 DOI: 10.1021/jp712039u

Giant Chiral Asymmetry in the C 1s Core Level Photoemission from Randomly Oriented Fenchone Enantiomers Volker Ulrich, Silko Barth, Sanjeev Joshi, and Uwe HergenhahnElisabeth Mikajlo, Chris J. Harding, and Ivan Powis pp 3544–3549 DOI: 10.1021/jp709761u

Pd(II) Phthalocyanine-Sensitized Triplet−Triplet Annihilation from Rubrene Tanya N. Singh-Rachford and Felix N. Castellano pp 3550–3556 DOI: 10.1021/jp7111878 Supporting Info

Low-Temperature NMR Studies of Zn Tautomerism and Hindered Rotations in Solid Zincocene Derivatives Juan Miguel Lopez del Amo, Gerd Buntkowsky, Hans-Heinrich Limbach, Irene Resa, Rafael Fernández, and Ernesto Carmona pp 3557–3565 DOI: 10.1021/jp711504g Supporting Info

Variational Analysis of the Phenyl + O2 and Phenoxy + O Reactions Gabriel da Silva and Joseph W. Bozzelli pp 3566–3575 DOI: 10.1021/jp7118845 Supporting Info

Electric Field Effects on One-Bond Indirect Spin−Spin Coupling Constants and Possible Biomolecular Perspectives Aleksandr B. Sahakyan, Aleksan G. Shahkhatuni, Astghik A. Shahkhatuni, and Henry A. Panosyan pp 3576–3586 DOI: 10.1021/jp800670y Supporting Info

Absolute Thermodynamic Measurements of Alkali Metal Cation Interactions with a Simple Dipeptide and Tripeptide S. J. Ye and P. B. Armentrout pp 3587–3596 DOI: 10.1021/jp710709j Supporting Info

Proton-Coupled Hole Transfer in X-irradiated Doped Crystalline Cytosine·H2O André Krivokapić, Janko N. Herak, and Einar Sagstuen pp 3597–3606 DOI: 10.1021/jp709855c

Matrix Isolation Infrared Spectroscopic Studies and Density Functional Theory Calculations of the MNN, (MN)2 (M = Y and La), and Y3NN Molecules Yun-Lei Teng and Qiang Xu pp 3607–3613 DOI: 10.1021/jp8003568

Role of the Ancillary Ligand N,N-Dimethylaminoethanol in the Sensitization of EuIII and TbIII Luminescence in Dimeric β-Diketonates Svetlana V. Eliseeva, Oxana V. Kotova, Frédéric Gumy, Sergey N. Semenov, Vadim G. Kessler, Leonid S. Lepnev, Jean-Claude G. Bünzli, and Natalia P. Kuzmina pp 3614–3626 DOI: 10.1021/jp711305u Supporting Info

CO Activation on the Late Lanthanide Dimers:  Matrix Infrared Spectra of the Ln2[η2(μ2-C, O)]x (Ln = Tb, Dy, Ho, Er, Lu; x = 1, 2) Molecules Ling Jiang, Xi Jin, Mingfei Zhou, and Qiang Xu pp 3627–3630 DOI: 10.1021/jp7115966 Supporting Info

Reaction Mechanism of Oxidation, Hydroxylation, and Epoxidation by Hypofluorous Acid:  A Theoretical Study of Unusual H-Bond-Assisted Catalysis Martin Srnec, Milan Onák, and Rudolf Zahradník pp 3631–3637 DOI: 10.1021/jp711676m

Differential Mobility Separation of Ions Using a Rectangular Asymmetric Waveform D. Papanastasiou, H. Wollnik, G. Rico, F. Tadjimukhamedov, W. Mueller, and G. A. Eiceman pp 3638–3645 DOI: 10.1021/jp711732c

Rotational Reorientation Dynamics of Oxazine 750 in Polar Solvents Panwang Zhou, Peng Song, Jianyong Liu, Ying Shi, Keli Han, and Guozhong He pp 3646–3655 DOI: 10.1021/jp7120998

Tropospheric Oxidation of Ethyne and But-2-yne. 1. Theoretical Mechanistic Study Andrea Maranzana, Giovanni Ghigo, Glauco Tonachini, and John R. Barker pp 3656–3665 DOI: 10.1021/jp077174o Supporting Info

Oxidation of Ethyne and But-2-yne. 2. Master Equation Simulations Andrea Maranzana, John R. Barker, and Glauco Tonachini pp 3666–3675 DOI: 10.1021/jp077180k Supporting Info

On the Uptake of Ammonia by the Water/Vapor Interface M. A. CarignanoM. M. Jacob and E. E. Avila pp 3676–3679 DOI: 10.1021/jp7115593

Quantum Chemical and Kinetic Study of Formation of 2-Chlorophenoxy Radical from 2-Chlorophenol:  Unimolecular Decomposition and Bimolecular Reactions with H, OH, Cl, and O2 Mohammednoor Altarawneh, Bogdan Z. Dlugogorski, Eric M. Kennedy, and John C. Mackie pp 3680–3692 DOI: 10.1021/jp712168n Supporting Info

Shared and Closed-Shell O−O Interactions in Silicates G. V. Gibbs, R. T. Downs, D. F. Cox, N. L. Ross, M. B. Boisen, Jr., and K. M. Rosso pp 3693–3699 DOI: 10.1021/jp076396j

Density Functional Theory Calculations of the Lowest Energy Quintet and Triplet States of Model Hemes:  Role of Functional, Basis Set, and Zero-Point Energy Corrections Daria Khvostichenko, Andrew Choi, and Roman Boulatov pp 3700–3711 DOI: 10.1021/jp076979t Supporting Info

One-Electron-Transfer Reactions of Polychlorinated Ethylenes:  Concerted and Stepwise Cleavages Eric J. Bylaska and Michel DupuisPaul G. Tratnyek pp 3712–3721 DOI: 10.1021/jp711021d Supporting Info

Microsolvation of Glycine:  A DFT Study Steven M. Bachrach pp 3722–3730 DOI: 10.1021/jp711048c Supporting Info

Acetylene Cyclotrimerization Catalyzed by TiO2 and VO2 in the Gas Phase:  A DFT Study Yan-Ping Ma, Wei Xue, Zhe-Chen Wang, Mao-Fa Ge, and Sheng-Gui He pp 3731–3741 DOI: 10.1021/jp711027z Supporting Info

Computational and Experimental Evidence for the Structural Preference of Phenolic C-8 Purine Adducts Andrea L. Millen, Christopher K. McLaughlin, Kewen M. Sun, Richard A. Manderville, and Stacey D. Wetmore pp 3742–3753 DOI: 10.1021/jp712058a Supporting Info

Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes Christopher J. Cramer, Jeffrey R. Gour, Armagan Kinal, Marta Włoch, Piotr Piecuch, Abdul Rehaman Moughal Shahi, and Laura Gagliardi pp 3754–3767 DOI: 10.1021/jp800627e Supporting Info

HN2(2A‘) Electronic Manifold. II. Ab Initio Based Double-Sheeted DMBE Potential Energy Surface via a Global Diabatization Angle Vinícius C. Mota and António J. C. Varandas pp 3768–3786 DOI: 10.1021/jp710610d Supporting Info

Thermochemistry, Bond Energies, and Internal Rotor Potentials of Dimethyl Tetraoxide Gabriel da Silva and Joseph W. Bozzelli p 3787 DOI: 10.1021/jp801491d

Issue 17

Control of Molecular Fragmentation Using Shaped Femtosecond Pulses Vadim V. Lozovoy, Xin Zhu, Tissa C. Gunaratne, D. Ahmasi Harris, Janelle C. Shane, and Marcos Dantus pp 3789–3812 DOI: 10.1021/jp071691p

Low-Lying Electronic States and Dissociation Energies of the Monochlorides of Cr, Mn, Fe, Co, and Ni D. L. Hildenbrand pp 3813–3815 DOI: 10.1021/jp710621z

Resonant Vibrational Excitation and De-Excitation of N2(v) by Low-Energy Electrons G. B. Poparić, M. Ristić, and D. S. Belić pp 3816–3822 DOI: 10.1021/jp710667n

Excited-State Dynamics of Nitroperylene in Solution:  Solvent and Excitation Wavelength Dependence Omar F. Mohammed and Eric Vauthey pp 3823–3830 DOI: 10.1021/jp800254q

Two-Photon Excitation Fluorescence Correlation Spectroscopy of Diffusion for Gaussian−Lorentzian Volumes Michele Marrocco pp 3831–3836 DOI: 10.1021/jp710677z Supporting Info

A Crossed Beam and Ab Initio Study of the Reaction of Atomic Boron with Ethylene Fangtong Zhang, Xibin Gu, and Ralf I. KaiserNadia BalucaniCyong H. Huang, Chih H. Kao, and Agnes H. H. Chang pp 3837–3845 DOI: 10.1021/jp710810u

Velocity Map Imaging of Dissociative Ionization and Coulomb Explosion of CH3I Induced by a Femtosecond Laser Yanmei Wang, Song Zhang, Zhengrong Wei, and Bing Zhang pp 3846–3851 DOI: 10.1021/jp711032z

Ground- and Excited-State Infrared Spectra of an Azacrown-Substituted [(bpy)Re(CO)3L]+ Complex:  Structure and Bonding in Ground and Excited States and Effects of Ba2+ Binding Jared D. Lewis, Michael Towrie, and John N. Moore pp 3852–3864 DOI: 10.1021/jp711260d

Photoinduced Triplet−Triplet Energy Transfer via the 2-Ureido-4[1H]-pyrimidinone Self-Complementary Quadruple Hydrogen-Bonded Module Su-Min Wang, Mao-Lin Yu, Jie Ding, Chen-Ho Tung, and Li-Zhu Wu pp 3865–3869 DOI: 10.1021/jp711807s Supporting Info

Interaction in the Ternary Complexes of HCl−Methanol−X, X = H2O or NH3:  Ab Initio Calculations and On-the-Fly Molecular Dynamics Katarzyna Kulczycka, Pawel Kalbarczyk, Nevin Uras-Aytemiz, and Joanna Sadlej pp 3870–3878 DOI: 10.1021/jp800042e

Photochemistry of Naphthalimide Photoacid Generators Jean-Pierre Malval, Shota Suzuki, Fabrice Morlet-Savary, Xavier Allonas, Jean-Pierre Fouassier, Shigeru Takahara, and Tsuguo Yamaoka pp 3879–3885 DOI: 10.1021/jp0771926

Untangling the Excited States of DR1 in Solution:  An Experimental and Theoretical Study Leonardo De Boni, Carlos Toro, Artëm E. Masunov, and Florencio E. Hernández pp 3886–3890 DOI: 10.1021/jp711552e

Evaluation of Data for Atmospheric Models:  Master Equation/RRKM Calculations on the Combination Reaction, BrO + NO2 → BrONO2, a Conundrum Robin WalshDavid M. Golden pp 3891–3897 DOI: 10.1021/jp7116642

Combined Electron Magnetic Resonance and Density Functional Theory Study of 10 K X-Irradiated β-d-Fructose Single Crystals Mihaela Tarpan, Einar Sagstuen, Ewald Pauwels, Henk Vrielinck, Michel Waroquier, and Freddy Callens pp 3898–3905 DOI: 10.1021/jp7119284

Photochemical Upconversion Approach to Broad-Band Visible Light Generation Tanya N. Singh-Rachford, Radiy R. Islangulov, and Felix N. Castellano pp 3906–3910 DOI: 10.1021/jp712165h

Experimental Determination of Conformational Isomerization Energy Thresholds in Serotonin Tracy A. LeGreve, Jasper R. Clarkson, and Timothy S. Zwier pp 3911–3920 DOI: 10.1021/jp800165q Supporting Info

Far-Infrared Band Strengths in the Water Dimer:  Experiments and Calculations Justinas Ceponkus, Per Uvdal, and Bengt Nelander pp 3921–3926 DOI: 10.1021/jp711178w

Stress Dependence of Paramagnetic Point Defects in Amorphous Silicon Oxide Andrea Leto, M. Chiara Munisso, A. Alan Porporati, Wenliang Zhu, and Giuseppe Pezzotti pp 3927–3934 DOI: 10.1021/jp710348v

Revised Explanation of the pH Oscillations in the Iodate−Thiosulfate−Sulfite System Attila K. Horváth pp 3935–3942 DOI: 10.1021/jp7114059

Magnetic Field Effect on Photoinduced Electron Transfer between [Cu(phen)2]2+ and DNA Debarati Dey, Adity Bose, Nikhil Pramanik, and Samita Basu pp 3943–3946 DOI: 10.1021/jp711541r

Spectroscopic Study of Shock-Induced Decomposition in Ammonium Perchlorate Single Crystals Y. A. Gruzdkov, J. M. Winey, and Y. M. Gupta pp 3947–3952 DOI: 10.1021/jp711872u

The Destruction of Atmospheric Pressure Propane and Propene Using a Surface Discharge Plasma Reactor Sarah L. Hill, Hyun-Ha Kim, Shigeru Futamura, and J. Christopher Whitehead pp 3953–3958 DOI: 10.1021/jp800146t

Evaporation Rates and Vapor Pressures of the Even-Numbered C8−C18 Monocarboxylic Acids Christopher D. Cappa, Edward R. Lovejoy, and A. R. Ravishankara pp 3959–3964 DOI: 10.1021/jp710586m

Heterogeneous Ice Nucleation in Aqueous Solutions:  the Role of Water Activity B. Zobrist, C. Marcolli, T. Peter, and T. Koop pp 3965–3975 DOI: 10.1021/jp7112208

Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers Erin E. Dahlke, Ryan M. Olson, Hannah R. Leverentz, and Donald G. Truhlar pp 3976–3984 DOI: 10.1021/jp077376k Supporting Info

Regulating Function of Methyl Group in Strength of CH···O Hydrogen Bond:  A High-Level Ab Initio Study Qingzhong Li, Xiulin An, Feng Luan, Wenzuo Li, Baoan Gong, and Jianbo Cheng pp 3985–3990 DOI: 10.1021/jp800562k

Evolution of the Bipolaronic Structure in Going From One- to Two-Dimensional π Model Systems Massimo Ottonelli, Gianfranco Musso, and Giovanna Dellepiane pp 3991–3995 DOI: 10.1021/jp710607y Supporting Info

Tubular Aggregates of Cyclic Oligothiophenes. A Theoretical Study Paola Flores, Patricia Guadarrama, Estrella Ramos, and Serguei Fomine pp 3996–4003 DOI: 10.1021/jp710654k Supporting Info

Thermochemical and Kinetic Study of the Carbocation Ring Contraction of Cyclohexylium to Methylcyclopentylium Iain D. Mackie, Jagannathan Govindhakannan, and Gino A. DiLabio pp 4004–4010 DOI: 10.1021/jp710656f Supporting Info

Multiconfigurational g Tensor Calculations as a Probe for the Covalency of the Copper−Ligand Bonds in Copper(II) Complexes:  [CuCl4]2-, [Cu(NH3)4]2+, and Plastocyanin Steven Vancoillie and Kristine Pierloot pp 4011–4019 DOI: 10.1021/jp711345n

Theoretical Investigation of the Magnetic Interactions of Ni9 Complexes Mitsuo Shoji, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, and Kizashi Yamaguchi pp 4020–4028 DOI: 10.1021/jp711525q Supporting Info

Assignments of Normally Unoccupied Orbitals to the Temporary Negative Ion States of Several Lanthanide NMR Shift Reagents and Comments on Resonance Involvement in Electron Circular Dichroism A. M. Scheer, G. A. Gallup, and T. J. Gay pp 4029–4035 DOI: 10.1021/jp7115164

Structure−Energy Relationships in Unsaturated Esters of Carboxylic Acids. Thermochemical Measurements and ab Initio Calculations Vladimir N. Emel'yanenko, Alexey V. Toktonov, Svetlana A. Kozlova, and Sergey P. VerevkinVasyl Andrushko, Natalia Andrushko, and Armin Börner pp 4036–4045 DOI: 10.1021/jp7115033 Supporting Info

An Understanding of the Electrophilic/Nucleophilic Behavior of Electro-Deficient 2,3-Disubstituted 1,3-Butadienes in Polar Diels−Alder Reactions. A Density Functional Theory Study Luis R. Domingo, Eduardo Chamorro, and Patricia Pérez pp 4046–4053 DOI: 10.1021/jp711704m Supporting Info

Theoretical Study of the Decomposition Reactions in Substituted Nitrobenzenes Guillaume Fayet, Laurent Joubert, Patricia Rotureau, and Carlo Adamo pp 4054–4059 DOI: 10.1021/jp800043x Supporting Info

Evaluation of the Enthalpy of Formation, Proton Affinity, and Gas-Phase Basicity of γ-Butyrolactone and 2-Pyrrolidinone by Isodesmic Reactions Ricardo Vessecchi and Sérgio E. Galembeck pp 4060–4066 DOI: 10.1021/jp800427q Supporting Info

[CpNi(diselenolene)] Neutral Radical Complexes:  Electron Paramagnetic Resonance and Density Functional Theory Investigations Philippe Grosshans, Prashant Adkine, Helena Sidorenkova, Mitsushiro Nomura, Marc Fourmigué, and Michel Geoffroy pp 4067–4073 DOI: 10.1021/jp800584v Supporting Info

On the Nonsingle-Site Character of Bis(2-Dimethylsilyl-indenyl)zirconium(IV) Dichloride/MAO and Bis(2-Trimethylsilyl-indenyl)zirconium(IV) Dichloride/MAO:  Polymerization Characteristics and Mechanistic Implications Andreas C. Möller, Richard Blom, Ole Swang, Andreas Hannisdal, Erling Rytter, Jon A. Støvneng, and Tanja Piel pp 4074–4089 DOI: 10.1021/jp7099477 Supporting Info

First Reported Correlation between the Calculated Gas-Phase Proton Macroaffinities of Some Metal Complexes with Their Measured Formation Constants in Solution:  Zn(II) Complexes of a Series of Tripodal Aliphatic Tetraamines Sadegh Salehzadeh, Mehdi Bayat, and Michael D. Ward pp 4090–4094 DOI: 10.1021/jp709603r Supporting Info

Prediction of Vibrational Frequencies of UO22+ at the CCSD(T) Level Virgil E. Jackson, Raluca Craciun, and David A. DixonKirk A. PetersonWibe A. de Jong pp 4095–4099 DOI: 10.1021/jp710334b

Theoretical Study on Low-Lying Electronic States of NiH2 Wenli Zou and James E. Boggs pp 4100–4105 DOI: 10.1021/jp710881c Supporting Info

Are There π* Shape Resonances in Electron Scattering from Phosphate Groups? Paul D. Burrow, Gordon A. Gallup, and Alberto Modelli pp 4106–4113 DOI: 10.1021/jp7109143

Origin of the X−Hal (Hal = Cl, Br) Bond-Length Change in the Halogen-Bonded Complexes Weizhou Wang and Pavel Hobza pp 4114–4119 DOI: 10.1021/jp710992h

Complexes Pairing Hypohalous Acids with Nitrosyl Hydride. Blue Shift of a NH Bond That Is Uninvolved in a H-Bond Mohammad Solimannejad and Steve Scheiner pp 4120–4124 DOI: 10.1021/jp711141x Supporting Info

Calculating Geochemical Reaction Pathways - Exploration of the Inner-Sphere Water Exchange Mechanism in Al(H2O)63+(aq) + nH2O with ab Initio Calculations and Molecular Dynamics R. James Evans, James R. Rustad, and William H. Casey pp 4125–4140 DOI: 10.1021/jp7116888 Supporting Info

Quantum Calculation of Ro-vibrational States:  Methodology and DOCl Application Results Hong Zhang, Marlies Hankel, and Sean C. SmithShinkoh NanbuHiroki Nakamura pp 4141–4147 DOI: 10.1021/jp8000114

π-Electron Partitions, Signatures, and Clar Structures of Selected Benzenoid Hydrocarbons Alexandru T. BalabanMatevž PompeMilan Randić pp 4148–4157 DOI: 10.1021/jp800246d

Coupled-Cluster Study of Isomers of H2SO2 Brian Napolion, Ming-Ju Huang, and John D. Watts pp 4158–4164 DOI: 10.1021/jp8009047

Issue 18

Photophysical Properties of Sulfonated Dihydroxy Phosphorus(V) Tetrabenzotriazacorrole Lei Huang, Peng Zhao, Zhongyu Li, Fushi Zhang, and Chen-Ho Tung pp 4165–4169 DOI: 10.1021/jp0772070

Ultrafast Dynamics of the Carbonyl Stretching Vibration in Acetic Acid in Aqueous Solution Studied by Sub-Picosecond Infrared Spectroscopy Motohiro Banno, Kaoru Ohta, and Keisuke Tominaga pp 4170–4175 DOI: 10.1021/jp076920m

Direct Dynamics Study of the Hydrogen-Abstraction Reaction of 1,1,2,2,3-Fluorinated Propane with the Hydroxyl Radical Hong Gao, Ying Wang, Jing-yao Liu, Lei Yang, Ze-sheng Li, and Chia-chung Sun pp 4176–4185 DOI: 10.1021/jp077611z Supporting Info

Experimental and Theoretical Analysis of the Reorientational Dynamics of Fullerene C70 in Various Aromatic Solvents R. M. Hughes, P. Mutzenhardt, L. Bartolotti, and A. A. Rodriguez pp 4186–4193 DOI: 10.1021/jp800027j

Intersystem Crossing Mediated by Photoinduced Intramolecular Charge Transfer:  Julolidine−Anthracene Molecules with Perpendicular π Systems Zachary E. X. Dance, Sarah M. Mickley, Thea M. Wilson, Annie Butler Ricks, Amy M. Scott, Mark A. Ratner, and Michael R. Wasielewski pp 4194–4201 DOI: 10.1021/jp800561g Supporting Info

Geometric and Chelation Influences on the Electronic Structure and Optical Properties of Tetra(carboxylic acid)phenyleneethynylene Dyes Asher Berlin, Chad Risko, and Mark A. Ratner pp 4202–4208 DOI: 10.1021/jp077692z Supporting Info

Evidence for Emergent Chemical Bonding in Au+−Rg Complexes (Rg = Ne, Ar, Kr, and Xe) W. H. BreckenridgeVictoria L. Ayles and Timothy G. Wright pp 4209–4214 DOI: 10.1021/jp711886a

Entropic Changes Control the Charge Separation Process in Triads Mimicking Photosynthetic Charge Separation Alberto C. Rizzi, Maurice van Gastel, Paul A. Liddell, Rodrigo E. Palacios, Gary F. Moore, Gerdenis Kodis, Ana L. Moore, Tom A. Moore, Devens Gust, and Silvia E. Braslavsky pp 4215–4223 DOI: 10.1021/jp712008b

Effective Two-Photon Absorption Cross Section of Heteroaromatic Quadrupolar Dyes:  Dependence on Measurement Technique and Laser Pulse Characteristics Raffaella Signorini, Camilla Ferrante, Danilo Pedron, Michele Zerbetto, Elio Cecchetto, Matteo Slaviero, Ilaria Fortunati, Elisabetta Collini, Renato Bozio, Alessandro Abbotto, Luca Beverina, and Giorgio A. Pagani pp 4224–4234 DOI: 10.1021/jp7113779

Is a Proposed Reaction Mechanism Free from Unnecessary Assumptions? Occam's Razor Applied in a Mathematical Way To Complex First-Order Reaction Systems Göran Bergson and Jan Linderberg pp 4235–4240 DOI: 10.1021/jp711004k

Chemical Oscillations and Waves in the Catalyzed Bromate-Pyrocatechol Reaction Mohammad Harati and Jichang Wang pp 4241–4245 DOI: 10.1021/jp710200y Supporting Info

Homogeneous Decomposition Mechanisms of Diethylzinc by Raman Spectroscopy and Quantum Chemical Calculations Young Seok Kim, Yong Sun Won, Helena Hagelin-Weaver, Nicoló Omenetto, and Tim Anderson pp 4246–4253 DOI: 10.1021/jp7103787

Coherence Quantum Beats in Two-Dimensional Electronic Spectroscopy Yuan-Chung Cheng and Graham R. Fleming pp 4254–4260 DOI: 10.1021/jp7107889

Kinetics and Mechanism of the Sonolytic Conversion of the Aqueous Perfluorinated Surfactants, Perfluorooctanoate (PFOA), and Perfluorooctane Sulfonate (PFOS) into Inorganic Products Chad D. Vecitis, Hyunwoong Park, Jie Cheng, Brian T. Mader, and Michael R. Hoffmann pp 4261–4270 DOI: 10.1021/jp801081y Supporting Info

Oscillations in the Concentration of Fluoride Ions Induced by a pH Oscillator Viktor Horváth, Krisztina Kurin-Csörgei, Irving R. Epstein, and Miklós Orbán pp 4271–4276 DOI: 10.1021/jp7114115 Supporting Info

Molecular Structure and Dynamics in the Low Temperature (Orthorhombic) Phase of NH3BH3 Herman Cho, Wendy J. Shaw, Vencislav Parvanov, Gregory K. Schenter, Abhijeet Karkamkar, Nancy J. Hess, Chris Mundy, Shawn Kathmann, Jesse Sears, Andrew S. Lipton, Paul D. Ellis, and S. Thomas Autrey pp 4277–4283 DOI: 10.1021/jp7117696 Supporting Info

Free Radical Conformations and Conversions in X-Irradiated Single Crystals of l-Cysteic Acid by Electron Magnetic Resonance and Density Functional Theory Studies Kjell Tage Øhman and Einar Sagstuen pp 4284–4293 DOI: 10.1021/jp711821c

Solvation Oscillations and Excited-State Dynamics of 2-Amino- and 2-Hydroxy-7-nitrofluorene and Its 2‘-deoxyriboside Venugopal Karunakaran, Matthias Pfaffe, Ilya Ioffe, Tamara Senyushkina, Sergey A. Kovalenko, Rainer Mahrwald, Vadim Fartzdinov, Heinz Sklenar, and Nikolaus P. Ernsting pp 4294–4307 DOI: 10.1021/jp712176m Supporting Info

Nonequilibrium Thermodynamics Formalism for Marcus Theory of Heterogeneous and Self-Exchange Electron-Transfer Rate Constants Richa Sethi and M. V. Sangaranarayanan pp 4308–4313 DOI: 10.1021/jp800473k

Density Functional Theory Study on OH-Initiated Atmospheric Oxidation of m-Xylene Jiwen Fan and Renyi Zhang pp 4314–4323 DOI: 10.1021/jp077648j

Calculation of Vibrational Transition Frequencies and Intensities in Water Dimer:  Comparison of Different Vibrational Approaches Henrik G. Kjaergaard and Anna L. GardenGalina M. ChabanR. Benny GerberDevin A. Matthews and John F. Stanton pp 4324–4335 DOI: 10.1021/jp710066f Supporting Info

Density Functional Study of Adenine Tetrads with N6−H6···N3 Hydrogen Bonds Michael Meyer and Jürgen Sühnel pp 4336–4341 DOI: 10.1021/jp710242k

Ab Initio Study of Hydrogen-Bond Formation between Aliphatic and Phenolic Hydroxy Groups and Selected Amino Acid Side Chains Peter I. Nagy and Paul W. Erhardt pp 4342–4354 DOI: 10.1021/jp7108847 Supporting Info

Tautomeric and Conformational Properties of Malonamic Acid Methyl Ester, NH2C(O)-CH2−C(O)OCH3:  Electron Diffraction and Quantum Chemical Study Natalya V. Belova, Heinz Oberhammer, and Sergey A. Shlykov pp 4355–4359 DOI: 10.1021/jp711390a

Conformational Stability of 1-Butene:  An Electron Momentum Spectroscopy Investigation Fang Wu, Xiangjun Chen, Xu Shan, Shan Xi Tian, Zhongjun Li, and Kezun Xu pp 4360–4366 DOI: 10.1021/jp710757y

Theoretical Study of 5-Aminolevulinic Acid Tautomerization:  A Novel Self-Catalyzed Mechanism Edvin Erdtman and Leif A. Eriksson pp 4367–4374 DOI: 10.1021/jp7118197 Supporting Info

Geometries and Stabilities of the Carbon Clusters with the Rhodium Impurity:  A Computational Investigation Li-Chao Jia, Run-Ning Zhao, Ju-Guang Han, Liu-Si Sheng, and Wei-Ping Cai pp 4375–4381 DOI: 10.1021/jp711380x

A Simple Method for Estimating the Superaromatic Stabilization Energy of a Super-Ring Molecule Jun-ichi Aihara pp 4382–4385 DOI: 10.1021/jp7103006

CLOPPA−IPPP Analysis of Cooperative Effects in Hydrogen-Bonded Molecular Complexes. Application to Intermolecular 2hJ(N,C) Spin−Spin Coupling Constants in Linear (CNH)n Complexes Claudia G. Giribet and Martín C. Ruiz de Azúa pp 4386–4393 DOI: 10.1021/jp712113y

Low-Lying Singlet and Triplet Electronic States of RhB Antonio Carlos Borin and João Paulo Gobbo pp 4394–4398 DOI: 10.1021/jp710710z

Theoretical Study on the Electronic States of Formylcarbene (HC·CHO) and Triplet Ketene (H2 CCO) and the Ultraviolet Absorption Spectra Attributable to These Molecules Rajat K. ChaudhuriS. L. N. G. Krishnamachari pp 4399–4404 DOI: 10.1021/jp712172d

Issue 19

Theoretical Elucidation of Conflicting Experimental Data on Vertical Ionization Potentials of Microhydrated Thymine David M. Close, Carlos E. Crespo-Hernndez, Leonid Gorb and Jerzy Leszczynski pp 4405–4409 DOI: 10.1021/jp711157b Supporting Info

Challenges in Distinguishing Superexchange and Hopping Mechanisms of Intramolecular Charge Transfer through Fluorene Oligomers Randall H. Goldsmith, Orlando DeLeon, Thea M. Wilson, Daniel Finkelstein-Shapiro, Mark A. Ratner and Michael R. Wasielewski pp 4410–4414 DOI: 10.1021/jp801084v

Excited-State Proton Transfer in Methanol-Doped Ice in the Presence of KF Anna Uritski and Dan Huppert pp 4415–4425 DOI: 10.1021/jp711030m

Electronic and Vibrational Spectroscopic Investigation of Phenylacetylene−Amine Complexes. Evidence for the Diversity in the Intermolecular Structures Prashant Chandra Singh and G. Naresh Patwari pp 4426–4431 DOI: 10.1021/jp800064b

Magnetic Field Effect on Fluorescence in a Mixture of N-Ethylcarbazole and Dimethyl Terephthalate in a Polymer Film in the Presence of Electric Fields Kamlesh Awasthi, Miwako Mizoguchi, Toshifumi Iimori, Takakazu Nakabayashi and Nobuhiro Ohta pp 4432–4436 DOI: 10.1021/jp8001965

Azo−Hydrazone Tautomerism in Protonated Aminoazobenzenes: Resonance Raman Spectroscopy and Quantum-Chemical Calculations Deborah R. C. Matazo, Rômulo A. Ando, Antonio C. Borin and Paulo S. Santos pp 4437–4443 DOI: 10.1021/jp800217c

Rate Coefficients for the Reaction of OH with a Series of Unsaturated Alcohols between 263 and 371 K Pablo M. Cometto, Pablo R. Dalmasso, Ral A. Taccone, Silvia I. Lane, Ftima Oussar, Vronique Dale, Abdelwahid Mellouki and Georges Le Bras pp 4444–4450 DOI: 10.1021/jp7111186

Catalytic Cycles for the Reduction of [UO2]2+ by Cytochrome c7 Proteins Proposed from DFT Calculations Mahesh Sundararajan, Andrew J. Campbell and Ian H Hillier pp 4451–4457 DOI: 10.1021/jp800209p Supporting Info

Theoretical Study of the Nitroalkane Thermolysis. 1. Computation of the Formation Enthalpy of the Nitroalkanes, Their Isomers and Radical Products Vitaly G. Kiselev and Nina P. Gritsan pp 4458–4464 DOI: 10.1021/jp077391p Supporting Info

Calorimetric Study of Correlated Disordering in [Hdamel]2[CuII(tdpd)2]·2THF Crystal Yasuhisa Yamamura, Hiroyasu Shimoi, Masato Sumita, Syuma Yasuzuka, Keiichi Adachi, Akira Fuyuhiro, Satoshi Kawata and Kazuya Saito pp 4465–4469 DOI: 10.1021/jp710936q Supporting Info

Computational Study of the Lowest Triplet State of Ruthenium Polypyridyl Complexes Used in Artificial Photosynthesis O. Anders Borg, Sofia S. M. C. Godinho, Maria J. Lundqvist, Sten Lunell and Petter Persson pp 4470–4476 DOI: 10.1021/jp8000702 Supporting Info

Equilibrium Structure and Torsional Barrier of BH3NH3 Jean Demaison, Jacques Livin, Attila G. Csszr and Claudine Gutle pp 4477–4482 DOI: 10.1021/jp710630j

Addition Reactions of Alkyl and Carboxyl Radicals to Vinylidene Fluoride P. Hirunsit and P. B. Balbuena pp 4483–4489 DOI: 10.1021/jp711101b Supporting Info

Hydration of OCS with One to Four Water Molecules in Atmospheric and Laboratory Conditions Gregory M. Hartt, George C. Shields and Karl N. Kirschner pp 4490–4495 DOI: 10.1021/jp800229k Supporting Info

Effect of Molecular and Lattice Structure on Hydrogen Transfer in Molecular Crystals of Diamino-dinitroethylene and Triamino-trinitrobenzene Anna V. Kimmel, Peter V. Sushko and Alexander L. Shluger, Maija M. Kuklja pp 4496–4500 DOI: 10.1021/jp800930d

Computational Study on the Aminolysis of β-Hydroxy-α,β-Unsaturated Ester via the Favorable Path Including the Formation of α-Oxo Ketene Intermediate Lu Jin, Ying Xue, Hui Zhang, Chan Kyung Kim, Dai Qian Xie and Guo Sen Yan pp 4501–4510 DOI: 10.1021/jp0756496 Supporting Info

An Ab Initio Study of the Low-Lying Electronic States of YO2 and Franck−Condon Simulation of the First Photodetachment Band of YO2− Edmond P. F. Lee, John M. Dyke, Daniel K. W. Mok and Foo-tim Chau pp 4511–4520 DOI: 10.1021/jp711948r

Implementation of a Density Functional Theory-Based Method for the Calculation of the Hyperfine A-tensor in Periodic Systems with the Use of Numerical and Slater Type Atomic Orbitals: Application to Paramagnetic Defects Eugene S. Kadantsev and Tom Ziegler pp 4521–4526 DOI: 10.1021/jp800494m

Issue 20

Correlation of Calculated Excited-state Energies and Experimental Quantum Yields of Luminescent Tb(III) β-diketonates Channa R. De Silva, Jun Li, Zhiping Zheng and L. Ren Corrales pp 4527–4530 DOI: 10.1021/jp8002799

Methyl Iodide Photodissociation at 193 nm: The I(2P1/2) Quantum Yield A. Gilchrist, G. Hancock, R. Peverall, G. Richmond, G. A. D. Ritchie and S. Taylor pp 4531–4536 DOI: 10.1021/jp710799k

The Early Picosecond Photophysics of Ru(II) Polypyridyl Complexes: A Tale of Two Timescales William Henry, Colin G. Coates, Clare Brady, Kate L. Ronayne, Pavel Matousek, Michael Towrie, Stanley W. Botchway, Anthony W. Parker, Johannes G. Vos, Wesley R. Browne and John J. McGarvey pp 4537–4544 DOI: 10.1021/jp711873s Supporting Info

Photochemical Reaction Dynamics Measured using the Near-Field Heterodyne Transient Grating Method M. Okuda and K. Katayama pp 4545–4549 DOI: 10.1021/jp711424b

Understanding the Stabilization of Metal Carbide Endohedral Fullerenes M2C2@C82 and Related Systems Ramón Valencia, Antonio Rodríguez-Fortea and Josep M. Poblet pp 4550–4555 DOI: 10.1021/jp800419d Supporting Info

Structural, Electronic, and Magnetic Properties of Fe3C2 Cluster Mei-Yu Sun, Chuan-Lu Yang, Mei-Shan Wang, Yu-Bing Gong, Ying-Tao Zhu and Wei Liu pp 4556–4561 DOI: 10.1021/jp7121592

Investigation of Size-Selective Zr2@Sin (n = 16−24) Caged Clusters Jin Wang and Jin Huai Liu pp 4562–4567 DOI: 10.1021/jp801828b Supporting Info

Elucidating Chemical and Morphological Changes in Tetrachloroauric Solutions Induced by X-ray Photochemical Reaction Qing Ma, Ralu Divan, Derrick C. Mancini and Denis T. Keane pp 4568–4572 DOI: 10.1021/jp7104852 Supporting Info

Light-Triggered Proton and Electron Transfer in Flavin Cofactors Guifeng Li and Ksenija D. Glusac pp 4573–4583 DOI: 10.1021/jp7117218

Temporal and Spatial Organization of Chemical and Hydrodynamic Processes. The System Pb2+−Chlorite−Thiourea Vladimir V. Udovichenko, Peter E. Strizhak, Agata Toth, Dezso Horwath, Steven Ning and Jerzy Maselko pp 4584–4592 DOI: 10.1021/jp8009063

Free Radical Formation in Supercritical CO2, Using Muonium as a Probe and Implication for H Atom Reaction with Ethene P. Cormier, D. J. Arseneau, J. C. Brodovitch, J. M. Lauzon, B. A. Taylor and K. Ghandi pp 4593–4600 DOI: 10.1021/jp801023v Supporting Info

A Microwave and Quantum Chemical Study of Cyclopropanethiol Rajmund Mokso, Harald Møllendal and Jean-Claude Guillemin pp 4601–4607 DOI: 10.1021/jp801042p Supporting Info

Vibrational Spectroscopy and Conformational Structure of Protonated Polyalanine Peptides Isolated in the Gas Phase Timothy D. Vaden, Tjalling S. J. A. de Boer, John P. Simons, Lavina C. Snoek, Sndor Suhai and Bla Paizs pp 4608–4616 DOI: 10.1021/jp800069n Supporting Info

Temperature (Over)Compensation in an Oscillatory Surface Reaction Raphael Nagao, Irving R. Epstein, Ernesto R. Gonzalez and Hamilton Varela pp 4617–4624 DOI: 10.1021/jp801361j

Reactive Uptake of N2O5 on Aqueous H2SO4 Solutions Coated with 1-Component and 2-Component Monolayers L. M. Cosman and A. K. Bertram pp 4625–4635 DOI: 10.1021/jp8005469

DFT Study of the 1-Octene Metathesis Reaction Mechanism with WCl6/C Catalytic System Dilek Yüksel, Bülent Düz and Fatma Sevin pp 4636–4643 DOI: 10.1021/jp076044c Supporting Info

Ab Initio Molecular Dynamics Study of the Solvated OHCl− Complex: Implications for the Atmospheric Oxidation of Chloride Anion to Molecular Chlorine Raffaella D’Auria, I.-F. William Kuo and Douglas J. Tobias pp 4644–4650 DOI: 10.1021/jp077669d

The Solvation of Carbenes: π and O-Ylidic Complexes of p-Nitrophenylchlorocarbene Robert A. Moss, Lei Wang, Elon Weintraub and Karsten Krogh-Jespersen pp 4651–4659 DOI: 10.1021/jp710531v Supporting Info

Flat-structural Motives in Small Alumino−Carbon Clusters CnAlm (n = 2−3, m = 2−8) Fedor Y. Naumkin pp 4660–4668 DOI: 10.1021/jp711230x

Structure of Isolated 1,4-Butanediol: Combination of MP2 Calculations, NBO Analysis, and Matrix-Isolation Infrared Spectroscopy A. J. Lopes Jesus, Mário T. S. Rosado, Igor Reva, Rui Fausto, M. Ermelinda S. Eusébio and J. S. Redinha pp 4669–4678 DOI: 10.1021/jp7116196 Supporting Info

Theoretical Evidence for Temperature-induced Proton Mobility in Isolated Lysine-rich Polyalanines F. Calvo and Ph. Dugourd pp 4679–4687 DOI: 10.1021/jp711751f Supporting Info

Comparative DFT Study of Crystalline Ammonium Perchlorate and Ammonium Dinitramide Weihua Zhu, Tao Wei, Wei Zhu and Heming Xiao pp 4688–4693 DOI: 10.1021/jp800693e

Rearrangement and Hydrogen Scrambling Pathways of the Toluene Radical Cation: A Computational Study Daniel Norberg, Per-Erik Larsson and Nessima Salhi-Benachenhou pp 4694–4702 DOI: 10.1021/jp711166d Supporting Info

Spectroscopic Constants of Single-Bond Diatomic Molecules and Singlet−Triplet Gaps of Diradicals by the Block-Correlated Coupled Cluster Theory Jun Shen, Tao Fang, Weijie Hua and Shuhua Li pp 4703–4709 DOI: 10.1021/jp7118907 Supporting Info

Issue 21

Carbon-13 NMR Relaxation Study of 1,8-Bis(dimethylamino)naphthalene in Isotropic Solution Piotr Bernatowicz and Jozef Kowalewski pp 4711–4714 DOI: 10.1021/jp802319g Supporting Info

Bromide Control, Bifurcation and Activation in the Belousov−Zhabotinsky Reaction Harold M. Hastings, Sabrina G. Sobel, Richard J. Field, Dominick Bongiovi, Brianna Burke, Daniel Richford, Kara Finzel and Melissa Garuthara pp 4715–4718 DOI: 10.1021/jp8019073

Transient Absorption Studies of the Photochromic Behavior of 3H-Naphtho[2,1-b]pyrans Linked to Thiophene Oligomers via an Acetylenic Junction Baptiste Moine, Julien Rhault, Stphane Alose, Jean-Claude Micheau, Corinne Moustrou, Andr Samat, Olivier Poizat and Guy Buntinx pp 4719–4726 DOI: 10.1021/jp711865j

OH Fragment from Benzoic Acid Monomer Photolysis: Threshold and Product State Distribution Qiang Wei, Ju-Long Sun, Xian-Fang Yue, Shi-Bo Cheng, Can-Hua Zhou, Hong-Ming Yin and Ke-Li Han pp 4727–4731 DOI: 10.1021/jp711806u

Oxidation of CO by Aluminum Oxide Cluster Ions in the Gas Phase Grant E. Johnson, Eric C. Tyo and A. W. Castleman, Jr. pp 4732–4735 DOI: 10.1021/jp7118313

Spectroscopy and Photophysics of 1,4-Bis(phenylethynyl)benzene: Effects of Ring Torsion and Dark πσ* State Takashige Fujiwara, Marek Z. Zgierski and Edward C. Lim pp 4736–4741 DOI: 10.1021/jp711064g Supporting Info

Strong Two Photon Absorption and Photophysical Properties of Symmetrical Chromophores with Electron Accepting Edge Substituents Ioannis Fitilis, Mihalis Fakis, Ioannis Polyzos, Vassilis Giannetas, Peter Persephonis and John Mikroyannidis pp 4742–4748 DOI: 10.1021/jp711896f

Hydrogen−Deuterium Exchange in Bulk LiBH4 A. Borgschulte, A. Züttel, P. Hug, A.-M. Racu and J. Schoenes pp 4749–4753 DOI: 10.1021/jp711902p

Alignment of Ethyl Halide Molecules (C2H5X, X= I, Br, Cl) Induced by Strong ps Laser Irradiation S. Kaziannis, C. Kosmidis and A. Lyras pp 4754–4764 DOI: 10.1021/jp710540r

New Thermally Irreversible and Fluorescent Photochromic Diarylethenes Marco Cipolloni, Fausto Ortica, Lahoussine Bougdid, Corinne Moustrou, Ugo Mazzucato and Gianna Favaro pp 4765–4771 DOI: 10.1021/jp711110d

New Observations on the Pressure Dependence of Luminescence from Eu2+-Doped MF2 (M = Ca, Sr, Ba) Fluorides Fu Hai Su, Wei Chen, Kun Ding and Guo Hua Li pp 4772–4777 DOI: 10.1021/jp8008332

Copper−Carbon Cluster CuC3: Structure, Infrared Frequencies, and Isotopic Scrambling Jan Szczepanski, Yun Wang and Martin Vala pp 4778–4785 DOI: 10.1021/jp801111m

Photosensitization of Bioinspired Thymine-Containing Polymers Debora M. Martino, Dalila Reyna, Diana A. Estenoz, Sofia Trakhtenberg and John C. Warner pp 4786–4792 DOI: 10.1021/jp075958w

Rate Constants for the Gas-Phase Reactions of OH Radicals with Dimethyl Phosphonate over the Temperature Range of 278−351 K and for a Series of Other Organophosphorus Compounds at 280 K Sara M. Aschmann, William D. Long and Roger Atkinson pp 4793–4799 DOI: 10.1021/jp800899y

Electronic Structures and Spin Topologies of γ-Picoliniumyl Radicals. A Study of the Homolysis of N-Methyl-γ-picolinium and of Benzo-, Dibenzo-, and Naphthoannulated Analogs Rainer Glaser, Yongqiang Sui, Ujjal Sarkar and Kent S. Gates pp 4800–4814 DOI: 10.1021/jp8011987 Supporting Info

A Density Functional Theory Study of the Structure and Vibrational Spectra of β-Carotene, Capsanthin, and Capsorubin A. Requena, J. P. Cern-Carrasco, A. Bastida, J. Ziga and B. Miguel pp 4815–4825 DOI: 10.1021/jp710304u

Interaction between OH Radical and the Water Interface Shiyu Du and Joseph S. Francisco pp 4826–4835 DOI: 10.1021/jp710509h Supporting Info

Ab Initio Molecular Orbital Study on the Ge-, Sn-, Zr- and Si/Ge-Mixed Silsesquioxanes Takako Kudo, Mitsutoshi Akasaka and Mark S. Gordon pp 4836–4843 DOI: 10.1021/jp7114669

Heterocycle-Based Isomeric Chromophores with Substantially Varying NLO Properties: A New Structure−Property Correlation Study Prasanta K. Nandi, Nabamita Panja and Tapan K. Ghanty pp 4844–4852 DOI: 10.1021/jp710010f Supporting Info

Molecular Structure of the trans and cis Isomers of Metal-Free Phthalocyanine Studied by Gas-Phase Electron Diffraction and High-Level Quantum Chemical Calculations: NH Tautomerization and Calculated Vibrational Frequencies Tatyana Strenalyuk, Svein Samdal and Hans Vidar Volden pp 4853–4860 DOI: 10.1021/jp801284c Supporting Info

Structual Evolution: Mechanism of Olefin Insertion in Hydroformylation Reaction Juan P. Salinas-Olvera, Rosa M. Gmez and Fernando Corts-Guzmn p 4861 DOI: 10.1021/jp802701q

Issue 22

Residue-Based Charge Flipping: A New Variant of an Emerging Algorithm for Structure Solution from X-ray Diffraction Data Zhongfu Zhou and Kenneth D. M. Harris pp 4863–4868 DOI: 10.1021/jp801185u

Infrared Spectroscopy of Gas Phase Benzenium Ions: Protonated Benzene and Protonated Toluene, from 750 to 3400 cm–1 G. E. Douberly, A. M. Ricks, P. v. R. Schleyer and M. A. Duncan pp 4869–4874 DOI: 10.1021/jp802020n Supporting Info

Mechanism of Enhancement of Sonochemical-Reaction Efficiency by Pulsed Ultrasound Toru Tuziuti, Kyuichi Yasui, Judy Lee, Teruyuki Kozuka, Atsuya Towata and Yasuo Iida pp 4875–4878 DOI: 10.1021/jp802640x

One-Dimensional Description of Multidimensional Electron Transfer Reactions in Condensed Phase Kajal Dhole, Alok Samanta and Swapan K. Ghosh pp 4879–4884 DOI: 10.1021/jp800084z

An Interpretation of the Enhancement of the Water Dipole Moment Due to the Presence of Other Water Molecules Daniel D. Kemp and Mark S. Gordon pp 4885–4894 DOI: 10.1021/jp801921f

Role of Photolysis Frequency in Enhanced Selectivity and Yield for Controlled Bond Breaking in HOD Manabendra Sarma and Manoj K. Mishra pp 4895–4905 DOI: 10.1021/jp711984t

Structures of [(CO2)n(CH3OH)m]− (n = 1−4, m = 1, 2) Cluster Anions Azusa Muraoka, Yoshiya Inokuchi and Takashi Nagata pp 4906–4913 DOI: 10.1021/jp800289g Supporting Info

Interactions of Guanine and Guanosine Hydrates with Quinones: A Laser Flash Photolysis and Magnetic Field Effect Study Adity Bose, Debarati Dey and Samita Basu pp 4914–4920 DOI: 10.1021/jp711846n

Kinetic Study of the Hexacyanoferrate (III) Oxidation of Dihydroxyfumaric Acid in Acid Media B. Garca, R. Ruiz and J. M. Leal pp 4921–4928 DOI: 10.1021/jp800208s Supporting Info

Pulse Radiolysis Investigation on the Mechanism of the Catalytic Action of Mn(II)−Pentaazamacrocycle Compounds as Superoxide Dismutase Mimetics Andrej Maroz, Geoffrey F. Kelso, Robin A. J. Smith, David C. Ware and Robert F. Anderson pp 4929–4935 DOI: 10.1021/jp800690u

Formation and Characterization of Mononuclear and Dinuclear Manganese Oxide-Dioxygen Complexes in Solid Argon Yu Gong, Guanjun Wang and Mingfei Zhou pp 4936–4941 DOI: 10.1021/jp800955e

Adsorption of Aromatic Hydrocarbons and Ozone at Environmental Aqueous Surfaces Robert Vcha, Lukasz Cwiklik, Jan ez, Pavel Hobza, Pavel Jungwirth, Kalliat Valsaraj, Stephan Bahr and Volker Kempter pp 4942–4950 DOI: 10.1021/jp711813p

Theoretical Studies on the Thermochemistry of Stable Closed-Shell C1 and C2 Brominated Hydrocarbons Liming Wang pp 4951–4957 DOI: 10.1021/jp0774443 Supporting Info

Calculated Electronic Transitions in Sulfuric Acid and Implications for Its Photodissociation in the Atmosphere Joseph R. Lane and Henrik G. Kjaergaard pp 4958–4964 DOI: 10.1021/jp710863r Supporting Info

Direct Metal−Metal Interaction Contributions to Quadratic Hyperpolarizability: A Study on Dirhenium Complexes Qiaohong Li, Rongjian Sa, Yongqin Wei and Kechen Wu pp 4965–4972 DOI: 10.1021/jp712156t Supporting Info

Thermochemical Parameters of CHFO and CF2O Myrna H. Matus, Minh Tho Nguyen, David A. Dixon and Karl O. Christe pp 4973–4981 DOI: 10.1021/jp800103y Supporting Info

Computational Prediction of α/β Selectivities in the Pyrolysis of Oxygen-Substituted Phenethyl Phenyl Ethers Ariana Beste, A. C Buchanan, III and Robert J. Harrison pp 4982–4988 DOI: 10.1021/jp800767j

Visualization and Quantification of the Anisotropic Effect of CC Double Bonds on 1H NMR Spectra of Highly Congested Hydrocarbons-Indirect Estimates of Steric Strain Erich Kleinpeter, Andreas Koch and Peter R. Seidl pp 4989–4995 DOI: 10.1021/jp801063t Supporting Info

Dibenzylimidazolium Halides: From Complex Molecular Network in Solid State to Simple Dimer in Solution and in Gas Phase Loc Leclercq and Andreea R. Schmitzer pp 4996–5001 DOI: 10.1021/jp801172m Supporting Info

Molecular Structure, Conformation, and Potential to Internal Rotation of 2,6- and 3,5-Difluoronitrobenzene Studied by Gas-Phase Electron Diffraction and Quantum Chemical Calculations Olga V. Dorofeeva, Anna V. Ferenets, Nikolai M. Karasev, Lev V. Vilkov and Heinz Oberhammer pp 5002–5009 DOI: 10.1021/jp800941z Supporting Info

Enthalpies of Formation and Bond Dissociation Energies of Lower Alkyl Hydroperoxides and Related Hydroperoxy and Alkoxy Radicals John M. Simmie, Grinne Black, Henry J. Curran and John P. Hinde pp 5010–5016 DOI: 10.1021/jp711360z Supporting Info

Stereoelectronic Effects in N−C−S and N−N−C Systems: Experimental and ab Initio AIM Study Ivan S. Bushmarinov, Mikhail Yu. Antipin, Vnira R. Akhmetova, Guzel R. Nadyrgulova and Konstantin A. Lyssenko pp 5017–5023 DOI: 10.1021/jp800384k Supporting Info

A Photoelectron Photoion Coincidence Study of the Vinyl Bromide and Tribromoethane Ion Dissociation Dynamics: Heats of Formation of C2H3+, C2H3Br, C2H3Br+, C2H3Br2+, and C2H3Br3 A. F. Lago and Tomas Baer p 5024 DOI: 10.1021/jp802125u

High-Accuracy Extrapolated Ab Initio Thermochemistry of Vinyl Chloride Michael E. Harding, Jrgen Gauss, Klaus Pflger and Hans-Joachim Werner p 5024 DOI: 10.1021/jp8034049

Issue 23

Vibrational Characterization of the 1:1 Iodine−Benzene Complex Isolated in Solid Krypton Tiina Kiviniemi, Eero Hulkko, Toni Kiljunen and Mika Pettersson pp 5025–5027 DOI: 10.1021/jp801980k Supporting Info

Bonding of Benzene with Excited States of Fe7 Israel Valencia, Victor Chvez and Miguel Castro pp 5028–5033 DOI: 10.1021/jp712184w

Accurate Determination of the Limiting Anisotropy of Rhodamine 101. Implications for Its Use as a Fluorescence Polarization Standard Telmo J. V. Prazeres, Alexander Fedorov, Sandrina P. Barbosa, Jos M. G. Martinho and Mrio N. Berberan-Santos pp 5034–5039 DOI: 10.1021/jp710625j

Coherence Length Determination of meso−meso Linked Porphyrin Arrays Based on Forward−Backward Pair Trajectory Analysis Myeongwon Lee, Heeyoung Kim, Dongho Kim and Eunji Sim pp 5040–5045 DOI: 10.1021/jp709995u

Electronic States of o-Nitrobenzaldehyde: A Combined Experimental and Theoretical Study Verónica Leyva, Inés Corral, Thomas Schmierer, Björn Heinz, Ferran Feixas, Annapaola Migani, Lluís Blancafort, Peter Gilch and Leticia González pp 5046–5053 DOI: 10.1021/jp711949j

Excited-State Dynamics of Polyfluorene Derivatives in Solution Emanuelle R. Simas, Marcelo H. Gehlen, Arnaldo Glogauer and Leni Akcelrud pp 5054–5059 DOI: 10.1021/jp711934d

Ionization Spectroscopy of Conformational Isomers of Propanal: The Origin of the Conformational Preference Sunyoung Choi, Tae Yeon Kang, Kyo-Won Choi, Songhee Han, Doo-Sik Ahn, Sun Jong Baek and Sang Kyu Kim pp 5060–5063 DOI: 10.1021/jp800775s

PELDOR Measurements on a Nitroxide-Labeled Cu(II) Porphyrin: Orientation Selection, Spin-Density Distribution, and Conformational Flexibility Bela E. Bode, Jörn Plackmeyer, Thomas F. Prisner and Olav Schiemann pp 5064–5073 DOI: 10.1021/jp710504k Supporting Info

Photophysical Properties of Oligophenylene Ethynylenes Modified by Donor and/or Acceptor Groups Yoshihiro Yamaguchi, Yukihiro Shimoi, Takanori Ochi, Tateaki Wakamiya, Yoshio Matsubara and Zen-ichi Yoshida pp 5074–5084 DOI: 10.1021/jp7113219 Supporting Info

The Temperature and Pressure Dependence of the Reactions H + O2 (+M) → HO2 (+M) and H + OH (+M) → H2O (+M) Stig R. Sellevåg, Yuri Georgievskii and James A. Miller pp 5085–5095 DOI: 10.1021/jp711800z Supporting Info

Photoresponsive Europium(III) Complex Based on Photochromic Reaction Tetsuya Nakagawa, Yasuchika Hasegawa and Tsuyoshi Kawai pp 5096–5103 DOI: 10.1021/jp712079n Supporting Info

Vibrational Spectral Diffusion and Hydrogen Bond Dynamics in Heavy Water from First Principles Bhabani S. Mallik, A. Semparithi and Amalendu Chandra pp 5104–5112 DOI: 10.1021/jp801405a

Formation of Neutral Methylcarbamic Acid (CH3NHCOOH) and Methylammonium Methylcarbamate [CH3NH3+][CH3NHCO2−] at Low Temperature Jean-Baptiste Bossa, Fabien Borget, Fabrice Duvernay, Patrice Theul and Thierry Chiavassa pp 5113–5120 DOI: 10.1021/jp800723c Supporting Info

IR−UV Double Resonance Spectroscopic Investigation of Phenylacetylene−Alcohol Complexes. Alkyl Group Induced Hydrogen Bond Switching Prashant Chandra Singh and G. Naresh Patwari pp 5121–5125 DOI: 10.1021/jp800968g

Infrared Spectroscopic Investigation of CO Adsorption on SBA-15- and KIT-6-Supported Nickel Phosphide Hydrotreating Catalysts Tams I. Kornyi, va Pfeifer, Judith Mihly and Karin Fttinger pp 5126–5130 DOI: 10.1021/jp711935n

Evolution of the Reaction Mechanism during Ultrafast Photoinduced Electron Transfer Michael G. Kuzmin, Irina V. Soboleva and Elena V. Dolotova pp 5131–5137 DOI: 10.1021/jp8004794

Photoionization of Atmospheric Aerosol Constituents and Precursors in the 7−15 eV Energy Region: Experimental and Theoretical Study Franois Gaie-Levrel, Claudine Gutlé, Hans-Werner Jochims, Eckart Rühl and Martin Schwell pp 5138–5151 DOI: 10.1021/jp7119334

Temperature Dependence of the Evaporation Coefficient of Water in Air and Nitrogen under Atmospheric Pressure: Study in Water Droplets M. Zientara, D. Jakubczyk, K. Kolwas and M. Kolwas pp 5152–5158 DOI: 10.1021/jp7114324

Arsenate Incorporation in Gypsum Probed by Neutron, X-ray Scattering and Density Functional Theory Modeling Alejandro Fernández-Martínez, Gabriel J. Cuello, Mark R. Johnson, Fabrizio Bardelli, Gabriela Román-Ross, Laurent Charlet and Xavier Turrillas pp 5159–5166 DOI: 10.1021/jp076067r

Probing the Flexibility of Internal Rotation in Silylated Phenols with the NMR Scalar Spin−Spin Coupling Constants Vladimr Sychrovsk, Ladislav Benda, Alexandr Prokop, Vratislav Blechta, Jan Schraml and Vladimr pirko pp 5167–5174 DOI: 10.1021/jp711809e Supporting Info

Spatial Ring Current Model for the Prismane Molecule Stefano Pelloni and Paolo Lazzeretti pp 5175–5186 DOI: 10.1021/jp711996n Supporting Info

Radial Exchange Density and Electron Delocalization in Molecules Jens Geier pp 5187–5197 DOI: 10.1021/jp800202w Supporting Info

Two-Photon Absorption Properties of Azulenyl Compounds Having a Conjugated Ketone Backbone Shoichiro Hirakawa, Jun Kawamata, Yasutaka Suzuki, Seiji Tani, Toshihiro Murafuji, Kazuo Kasatani, Liudmil Antonov, Kenji Kamada and Koji Ohta pp 5198–5207 DOI: 10.1021/jp800415b

Quantum-Chemical Foundations of the Topological Substructural Molecular Design Ernesto Estrada pp 5208–5217 DOI: 10.1021/jp8010712

A Theoretical Study of Pericyclic Rearrangements Catalyzed by Lithium M. Merced Montero-Campillo, Enrique M. Cabaleiro-Lago and Jess Rodrguez-Otero pp 5218–5223 DOI: 10.1021/jp801130s

Computational Study of the Aminolysis of Anhydrides: Effect of the Catalysis to the Reaction of Succinic Anhydride with Methylamine in Gas Phase and Nonpolar Solution Tetyana Petrova, Sergiy Okovytyy, Leonid Gorb and Jerzy Leszczynski pp 5224–5235 DOI: 10.1021/jp7102897 Supporting Info

Relativistic Model Core Potential Study of the Au+Xe System Tao Zeng and Mariusz Klobukowski pp 5236–5242 DOI: 10.1021/jp8012656

Molecular Structure of 1,5-Diazabicyclo[3.1.0]hexane as Determined by Gas Electron Diffraction and Quantum-Chemical Calculations Yuri V. Vishnevskiy, Natalja Vogt, Jrgen Vogt, Anatolii N. Rykov, Vladimir V. Kuznetsov, Nina N. Makhova and Lev V. Vilkov pp 5243–5250 DOI: 10.1021/jp801346v Supporting Info

Theoretical Study on Reaction Mechanism of Fulminic Acid HCNO with CN Radical Jing-Lin Pang, Hong-Bin Xie, Shao-Wen Zhang, Yi-Hong Ding and Ao-Qing Tang pp 5251–5257 DOI: 10.1021/jp709700u Supporting Info

Influence of Substitution, Hybridization, and Solvent on the Properties of C−HO Single-Electron Hydrogen Bond in CH3−H2O Complex Xiulin An, Haiping Liu, Qingzhong Li, Baoan Gong and Jianbo Cheng pp 5258–5263 DOI: 10.1021/jp710414g

Water as a Clustering Agent in Photolysis and Photonucleation of Benzaldehyde Vapor Galina G. Dultseva, Sergei N. Dubtsov and Fedor N. Dultsev pp 5264–5268 DOI: 10.1021/jp7105296

Carbene Proton Attachment Energies: Theoretical Study Alexander Azenkeng, Jason D. Laumb, Robert R. Jensen, Edwin S. Olson, Steven A. Benson and Mark R. Hoffmann pp 5269–5277 DOI: 10.1021/jp7115214 Supporting Info

Interplay of Hydrogenation and Dehydrogenation in Isoindoline and Indoline Isomers: A Density Functional Theory Study Hui-Hsu Gavin Tsai, Ming-Weng Chung, Yi-Kang Chou and Duen-Ren Hou pp 5278–5285 DOI: 10.1021/jp7121246 Supporting Info

Modeling π–π Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents Toni Smith, Lyudmila V. Slipchenko and Mark S. Gordon* pp 5286–5294 DOI: 10.1021/jp800107z Supporting Info

Theoretical Study on Mechanisms and Kinetics of NCCO + O2 Reaction Yizhen Tang, Rongshun Wang and Baoshan Wang pp 5295–5299 DOI: 10.1021/jp800394h

Theoretical Study of the Mechanism of the Abstraction Reactions of Heavy Cyclopropenes by Alcohol Jun Hsiao, Chao-Ying Lan and Ming-Der Su pp 5300–5304 DOI: 10.1021/jp801056g Supporting Info

Macrocyclic Conjugation Pathways in Porphyrins Jun-ichi Aihara pp 5305–5311 DOI: 10.1021/jp8014996

Gas-Phase Reactions of Co+ with Ethylamine: A Theoretical Approach to the Reaction Mechanisms of Transition Metal Ions with Primary Amines Xiaoqing Lu, Wenyue Guo, Tianfang Yang, Lianming Zhao, Senchang Du, Ling Wang and Honghong Shan pp 5312–5321 DOI: 10.1021/jp801653t Supporting Info

Issue 24

Internal Vibrations of the Li(NH3)4+ Complex Analyzed from Ab Initio, Density Functional Theory, And the Classical Spring Network Model Udomsilp Pinsook, Ralph H. Scheicher, Rajeev Ahuja and Supot Hannongbua pp 5323–5326 DOI: 10.1021/jp801359s Supporting Info

Quantum Dynamics of Br + HD Reaction Aditya N. Panda pp 5327–5331 DOI: 10.1021/jp7107363

Photodissociation Dynamics of HN3 and DN3 at 157 nm Kaijun Yuan, Yuan Cheng, Fengyan Wang and Xueming Yang pp 5332–5337 DOI: 10.1021/jp800062t

Probing the Photoexcited States of Rhodium Corroles by Time-Resolved Q-Band EPR. Observation of Strong Spin−Orbit Coupling Effects V. Rozenshtein, L. Wagnert, A. Berg, E. Stavitski, T. Berthold, G. Kothe, I. Saltsman, Z. Gross and H. Levanon pp 5338–5343 DOI: 10.1021/jp801425d

Emergence of Charge-Transfer-to-Solvent Band in the Absorption Spectra of Hydrogen Halides on Ice Nanoparticles: Spectroscopic Evidence for Acidic Dissociation Milan Onk and Petr Slavek, Viktoriya Poterya and Michal Frnk, Udo Buck pp 5344–5353 DOI: 10.1021/jp8012305 Supporting Info

Photodissociation of Yttrium and Lanthanum Oxide Cluster Cations Z. D. Reed and M. A. Duncan pp 5354–5362 DOI: 10.1021/jp800588r Supporting Info

Three-Dimensional Local Structure of Photoexcited Cu Diimine Complex Refined by Quantitative XANES Analysis Grigory Smolentsev, Alexander V. Soldatov and Lin X. Chen pp 5363–5367 DOI: 10.1021/jp801410a

Matrix Isolation Studies of Photochemical and Thermal Reactions of 3- and 5-Membered Cyclic Hydrocarbons with CrCl2O2 Michael D. Hoops and Bruce S. Ault pp 5368–5377 DOI: 10.1021/jp800796k Supporting Info

Effect of Diffusion on the Photoinduced Reaction between a Tetra-Anionic Porphyrin and Methylviologen Cation in Methanol Sanjay Pant, Hiroyasu Ohtaka-Saiki, Makoto Takezaki, Andrew D. Scully, Satoshi Hirayama and Toshihiro Tominaga pp 5378–5384 DOI: 10.1021/jp800538e

New Insight on the Structural Trends of Polyphosphate Coacervation Processes Maurcio A. P. Silva, Douglas F. Franco and Luiz Fernando C. de Oliveira pp 5385–5389 DOI: 10.1021/jp801585v

Diffusion and Kinetics of Solvent-Free Reaction between Molecular Crystals by Time-Resolved Powder UV−Vis Reflection Spectrum Xin-Cun Tang, Dian-Zeng Jia, Chen-Kui Jiang, Li-Hui Jiang and Zai-Ping Guo pp 5390–5394 DOI: 10.1021/jp801835h

Modeling the Kinetics of Fe(II) Oxidation in the Presence of Citrate and Salicylate in Aqueous Solutions at pH 6.0−8.0 and 25 °C A. Ninh Pham and T. David Waite pp 5395–5405 DOI: 10.1021/jp801126p Supporting Info

Molecular Dynamics Study on Ion Diffusion in LiFePO4 Olivine Materials Peixin Zhang, Yanpeng Wu, Dongyun Zhang, Qiming Xu, Jianhong Liu, Xiangzhong Ren, Zhongkuan Luo, Mingliang Wang and Weiliang Hong pp 5406–5410 DOI: 10.1021/jp710204z

Addition of the Carbonyl Oxygen to the ipso- or ortho-Carbon Atoms of the β-Phenyl Ring Followed by Intersystem Crossing and Rapid Relaxation to the Ground-State Ketones: A Mechanism for β-Phenyl Quenching of the First Triplet Excited States of Derivatives of β-Phenylpropiophenone Gtz Bucher pp 5411–5417 DOI: 10.1021/jp711266z Supporting Info

Gas-Phase Nitrosation of Ethylene and Related Events in the C2H4NO+ Landscape Pascal Gerbaux, Noemie Dechamps, Robert Flammang, Pham Cam Nam, Minh Tho Nguyen, Fayal Djazi, Florence Berruyer and Guy Bouchoux pp 5418–5428 DOI: 10.1021/jp8011238 Supporting Info

Effect of Coadsorbed Dopants on Diamond Initial Growth Processes: CH3 Adsorption T. Van Regemorter and K. Larsson pp 5429–5435 DOI: 10.1021/jp711402e

Two-Way Effects between Hydrogen Bond and Intramolecular Resonance Effect: An Ab Initio Study on Complexes of Formamide and Its Derivatives with Water Tao Liu, Hua Li, Ming-Bao Huang, Yong Duan and Zhi-Xiang Wang pp 5436–5447 DOI: 10.1021/jp712052e Supporting Info

Finite Element Method for Finite-Size Scaling in Quantum Mechanics Winton Moy, Marcelo A. Carignano and Sabre Kais pp 5448–5452 DOI: 10.1021/jp800346z

Transition State for the Gas-Phase Reaction of Uranium Hexafluoride with Water Stephen L. Garrison and James M. Becnel pp 5453–5457 DOI: 10.1021/jp801524v

Investigation of Charge Carriers in Doped Thiophene Oligomers through Theoretical Modeling of their UV/Vis Spectra Ulrike Salzner pp 5458–5466 DOI: 10.1021/jp800606m

Ground- and Excited-State Properties of the Mixed-Valence Complex [(NH3)5RuIIINCRuII(CN)5]− Ivan Kondov, Valrie Vallet, Haobin Wang and Michael Thoss pp 5467–5477 DOI: 10.1021/jp801017m Supporting Info

Quantum States of the Endohedral Fullerene Li@C60 Ming Zhang, Lawrence B. Harding, Stephen K. Gray and Stuart A. Rice pp 5478–5485 DOI: 10.1021/jp801083m

Experimental and Computational Study of HXeY···HX Complexes (X, Y = Cl and Br): An Example of Exceptionally Large Complexation Effect Antti Lignell, Jan Lundell, Leonid Khriachtchev and Markku Rsnen pp 5486–5494 DOI: 10.1021/jp801363u Supporting Info

Ab Initio Study on Mechanisms and Kinetics for Reaction of NCS with NO Hui-Lung Chen, Rongshun Zhu, Hsin-Tsung Chen, Han-Jung Li and Shin-Pon Ju pp 5495–5501 DOI: 10.1021/jp8013805 Supporting Info

Photoexcitation and Photoionization Dynamics of Water Photolysis Anupriya Kumar, Maciej Kołaski, Han Myoung Lee and Kwang S. Kim pp 5502–5508 DOI: 10.1021/jp711485b

Optical Rectification at Isotropic Chiral Film Composed of Tripod-Like Molecules Xiao-Ou Wang, Li-Jing Gong and Chun-Fei Li pp 5509–5514 DOI: 10.1021/jp7101447

Solvent Effects on the Local Structure of p-Nitroaniline in Supercritical Water and Supercritical Alcohols Tomotsumi Fujisawa, Masahide Terazima and Yoshifumi Kimura pp 5515–5526 DOI: 10.1021/jp710530m Supporting Info

A Mechanistic Study on the Photoisomerizations of Spiro[2,4]hept-1-ene, Vinylidenecyclopentane, and Vinylidenecyclobutane Hydrocarbons Ming-Der Su pp 5527–5537 DOI: 10.1021/jp711022n Supporting Info

Application of High-Level Iterative Coupled-Cluster Methods to the Cytosine Molecule Karol Kowalski and M. Valiev pp 5538–5541 DOI: 10.1021/jp801494q

Quantum Chemical Characterization of the Structures, Thermochemical Properties, and Doublet−Quartet Splittings of Tridehydropyridinium Cations John J. Nash and Hilkka I. Kenttämaa, Christopher J. Cramer pp 5542–5553 DOI: 10.1021/jp801582y Supporting Info

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* p 5554 DOI: 10.1021/jp803933d Supporting Info

Issue 25

Fluorescence Spectroscopy and Amplified Spontaneous Emission (ASE) of Phenylimidazoles: Predicted Vibronic Coupling Along the Excited-State Intramolecular Proton Transfer in 2-(2′-Hydroxyphenyl)imidazoles Juan Carlos del Valle, R. M. Claramunt and J. Cataln pp 5555–5565 DOI: 10.1021/jp7117604 Supporting Info

Time-Dependent Density Functional Theory As a Tool for Isomer Assignments of Hydrogen-Bonded Solute·Solvent Clusters Markus Thut, Christian Tanner, Andreas Steinlin and Samuel Leutwyler pp 5566–5572 DOI: 10.1021/jp801044x

A Two-Dimensional Wavepacket Study of the Nonadiabatic Dynamics of CH2BrCl Tams Rozgonyi and Leticia Gonzlez pp 5573–5581 DOI: 10.1021/jp8011427

Threshold Photoionization and Density Functional Theory Studies of the Niobium Carbide Clusters Nb3Cn (n = 1−4) and Nb4Cn (n = 1−6) Viktoras Dryza, Matthew A. Addicoat, Jason R. Gascooke, Mark. A. Buntine and Gregory F. Metha pp 5582–5592 DOI: 10.1021/jp800691s Supporting Info

Molecular Dynamics Simulations of Perylene and Tetracene Librations: Comparison With Femtosecond Upconversion Data Tilman Rosales, Jianhua Xu, Xiongwu Wu, Milan Hodoscek, Patrik Callis, Bernard R. Brooks and Jay R. Knutson pp 5593–5597 DOI: 10.1021/jp7117289

Quantitative Distinction between Competing Intramolecular Bond Twisting and Solvent Relaxation Dynamics: An Ultrafast Study Prabhat K. Singh, Sukhendu Nath, Manoj Kumbhakar, Achikanath C. Bhasikuttan and Haridas Pal pp 5598–5603 DOI: 10.1021/jp801862j

Photophysics of (1-Butyl-4-(1H-inden-1-ylidene)-1,4-dihydropyridine (BIDP): An Experimental Test for Conical Intersections Semyon Cogan, Anat Kahan, Shmuel Zilberg and Yehuda Haas pp 5604–5612 DOI: 10.1021/jp7110296 Supporting Info

Infrared Matrix Isolation Study of the Thermal and Photochemical Reactions of Ozone with Dimethylzinc Priya Varma and Bruce S. Ault pp 5613–5620 DOI: 10.1021/jp800622j

Solvation of Propylene Oxide in Water: Vibrational Circular Dichroism, Optical Rotation, and Computer Simulation Studies Martin Losada, Phuong Nguyen and Yunjie Xu pp 5621–5627 DOI: 10.1021/jp801996m

Mass Spectrometry and Photoelectron Spectroscopy of o-, m-, and p-Terphenyl Cluster Anions: The Effect of Molecular Shape on Molecular Assembly and Ion Core Character Masaaki Mitsui, Naoto Ando and Atsushi Nakajima pp 5628–5635 DOI: 10.1021/jp801159n

Time-Resolved Cavity Ringdown Measurements and Kinetic Modeling of the Pressure Dependences of the Recombination Reactions of SiH2 with the Alkenes C2H4, C3H6, and t-C4H8 Gernot Friedrichs, Mustapha Fikri, Yuanqing Guo and Friedrich Temps pp 5636–5646 DOI: 10.1021/jp8012128 Supporting Info

TPEPICO Spectroscopy of Vinyl Chloride and Vinyl Iodide: Neutral and Ionic Heats of Formation and Bond Energies Nicholas S. Shuman, Melony A. Ochieng, Blint Sztray and Tomas Baer pp 5647–5652 DOI: 10.1021/jp8007255

On the Photophysics of Polyenes. 1. Bathochromic Shifts in Their 1Ag → 1Bu Electronic Transitions Caused by the Polarizability of the Medium Javier Cataln, Henning Hopf, Dagmar Klein and Meinrad Martus pp 5653–5657 DOI: 10.1021/jp712068f

Separation and Complete Analyses of the Overlapped and Unresolved 1H NMR Spectra of Enantiomers by Spin Selected Correlation Experiments Uday Ramesh Prabhu, Bikash Baishya and N. Suryaprakash pp 5658–5669 DOI: 10.1021/jp7102462

Matrix Isolation Infrared Spectroscopic and Theoretical Study of the Hydrolysis of Boron Dioxide in Solid Argon Yu Gong and Mingfei Zhou pp 5670–5675 DOI: 10.1021/jp8014172

Theoretical Investigation of the Fe+-Catalyzed Oxidation of Acetylene by N2O Lianming Zhao, Yong Wang, Wenyue Guo, Honghong Shan, Xiaoqing Lu and Tianfang Yang pp 5676–5683 DOI: 10.1021/jp800511h Supporting Info

Efficient Computational Methods for Accurately Predicting Reduction Potentials of Organic Molecules Amy L. Speelman and Jason G. Gillmore pp 5684–5690 DOI: 10.1021/jp800782e Supporting Info

Conformational Study of Eugenol by Density Functional Theory Method and Matrix-Isolation Infrared Spectroscopy Adriana Olbert-Majkut and Maria Wierzejewska pp 5691–5699 DOI: 10.1021/jp801430d Supporting Info

Probing the Molecular and Electronic Structure of Capsaicin: A Spectroscopic and Quantum Mechanical Study A. Alberti, V. Galasso, B. Kova, A. Modelli and F. Pichierri pp 5700–5711 DOI: 10.1021/jp801890g Supporting Info

High-Stability Hydrogenated Silicon−Carbon Clusters: A Full Study of Si2C2H2 in Comparison to Si2C2, C2B2H4, And Other Similar Species Aristides D. Zdetsis pp 5712–5719 DOI: 10.1021/jp801961e

DFT Study on Isomerization and Decomposition of Cuprous Dialkyldithiophosphate and Its Reaction with Alkylperoxy Radical Yi Luo, Satoshi Maeda and Koichi Ohno pp 5720–5726 DOI: 10.1021/jp801571b Supporting Info

On the Accuracy of Computed Excited-State Dipole Moments Rollin A. King pp 5727–5733 DOI: 10.1021/jp800867x Supporting Info

Enthalpies of Formation of Hydrocarbons by Hydrogen Atom Counting. Theoretical Implications. Andreas A. Zavitsas, Nikita Matsunaga and Donald W. Rogers pp 5734–5741 DOI: 10.1021/jp801152t Supporting Info

Prediction of the Equilibrium Structures and Photomagnetic Properties of the Prussian Blue Analogue RbMn[Fe(CN)6] by Density Functional Theory Javier Luzon, Miguel Castro, Esther J. M. Vertelman, Rgis Y. N. Gengler, Petra J. van Koningsbruggen, Olga Molodtsova, Martin Knupfer, Petra Rudolf, Paul H. M. van Loosdrecht and Ria Broer pp 5742–5748 DOI: 10.1021/jp800210j

Stochastic Search of the Quantum Conformational Space of Small Lithium and Bimetallic Lithium−Sodium Clusters Jhon F. Prez, Elizabeth Florez, Cacier Z. Hadad, Patricio Fuentealba and Albeiro Restrepo pp 5749–5755 DOI: 10.1021/jp802176w

Adiabatic States Derived from a Spin-Coupled Diabatic Transformation: Semiclassical Trajectory Study of Photodissociation of HBr and the Construction of Potential Curves for LiBr+ Rosendo Valero and Donald G. Truhlar, Ahren W. Jasper pp 5756–5769 DOI: 10.1021/jp800738b Supporting Info

Issue 26

Simultaneous Tracking of Sulfur Species in the Oxidation of Thiourea by Hydrogen Peroxide Qingyu Gao, Guangping Wang, Yanyan Sun and Irving R. Epstein pp 5771–5773 DOI: 10.1021/jp8003932

Reactivity of Niobium−Carbon Cluster Ions with Hydrogen Molecules in Relation to Formation Mechanism of Met−Car Cluster Ions Ken Miyajima, Naoya Fukushima and Fumitaka Mafun pp 5774–5776 DOI: 10.1021/jp803247h

Two-Electron Three-Centered Bond in Side-On (η2) Uranyl(V) Superoxo Complexes Vyacheslav S. Bryantsev, Wibe A. de Jong, Kevin C. Cossel, Mamadou S. Diallo, William A. Goddard, III, Gary S. Groenewold, Winnie Chien and Michael J. Van Stipdonk pp 5777–5780 DOI: 10.1021/jp804202q Supporting Info

Explosive Desorption and Fragmentation of Molecular Ion from Solid Fullerene by Intense Nonresonant Femtosecond Laser Pulses Tomoyuki Yatsuhashi and Nobuaki Nakashima pp 5781–5785 DOI: 10.1021/jp8023028

Photoinduced Electron Transfer via Nonbuttressed Metal−Metal Bonds. The Photochemical Study of Binuclear Complexes with Platinum−Thallium Bonds Mikhail Maliarik, Victor F. Plyusnin, Vjacheslav P. Grivin, Imre Tth and Julius Glaser pp 5786–5793 DOI: 10.1021/jp7121278

Excited-State Symmetry and Reorientation Dynamics of Perylenes in Liquid Solutions: Time-Resolved Fluorescence Depolarization Studies Using One- and Two-Photon Excitation Linus Ryderfors, Emad Mukhtar and Lennart B.-Å. Johansson pp 5794–5803 DOI: 10.1021/jp8015694

Simultaneous Generation of Different Types of Ion Pairs upon Charge-Transfer Excitation of a Donor−Acceptor Complex Revealed by Ultrafast Transient Absorption Spectroscopy Omar F. Mohammed and Eric Vauthey pp 5804–5809 DOI: 10.1021/jp801004b

Electronic Tera-Order Stabilization of Photoinduced Metastable Species: Structure of the Photochromic Product of Spiropyran Determined with in situ Single Crystal X-ray Photodiffraction Pane Naumov, Pei Yu and Kenji Sakurai pp 5810–5814 DOI: 10.1021/jp711922k Supporting Info

Comparison of the Growth Patterns of Sin and Gen Clusters (n = 25−33) Li-Zhen Zhao, Wen-Cai Lu and Wei Qin, C. Z. Wang and K. M. Ho pp 5815–5823 DOI: 10.1021/jp710937m

Photophysics of Soret-Excited Tetrapyrroles in Solution. I. Metalloporphyrins: MgTPP, ZnTPP, and CdTPP Umakanta Tripathy, Dorota Kowalska, Xia Liu, Suresh Velate and Ronald P. Steer pp 5824–5833 DOI: 10.1021/jp801395h

Atomic Structure of Small and Intermediate-Size Silver Nanoclusters Ali M. Angulo and Cecilia Noguez pp 5834–5838 DOI: 10.1021/jp801545x

Spectroscopic Properties of Pr3+ Ions in a PbWO4 Single Crystal Yanlin Huang, Taiju Tsuboi and Hyo Jin Seo pp 5839–5845 DOI: 10.1021/jp712030q

Triplet Formation Involving a Polar Transition State in a Well-Defined Intramolecular Perylenediimide Dimeric Aggregate Dirk Veldman, Stphanie M. A. Chopin, Stefan C. J. Meskers, Michiel M. Groeneveld, Ren M. Williams and Ren A. J. Janssen pp 5846–5857 DOI: 10.1021/jp8022524 Supporting Info

Charged States of Sc3N@C68: An In Situ Spectroelectrochemical Study of the Radical Cation and Radical Anion of a Non-IPR Fullerene Peter Rapta, Alexey A. Popov, Shangfeng Yang and Lothar Dunsch pp 5858–5865 DOI: 10.1021/jp802655f Supporting Info

Effect of Noncovalent Interactions on Conformers of the n-Butylbenzene Monomer Studied by Mass Analyzed Threshold Ionization Spectroscopy and Basis-set Convergent ab initio Computations Xin Tong, Ji ern and Klaus Mller-Dethlefs, Caroline E. H. Dessent pp 5866–5871 DOI: 10.1021/jp710997q

Effect of Noncovalent Interactions on the n-Butylbenzene···Ar Cluster Studied by Mass Analyzed Threshold Ionization Spectroscopy and ab initio Computations Xin Tong, Ji ern and Klaus Mller-Dethlefs pp 5872–5877 DOI: 10.1021/jp710998m Supporting Info

Photoinduced Charge-Separation and Charge-Recombination Processes of Fullerene[60] Dyads Covalently Connected with Phenothiazine and Its Trimer Hidehito Kawauchi, Shuichi Suzuki, Masatoshi Kozaki, Keiji Okada, D.-M. Shafiqul Islam, Yasuyuki Araki, Osamu Ito and Ken-ichi Yamanaka pp 5878–5884 DOI: 10.1021/jp800716e Supporting Info

Kinetic Model for the Thermal Rearrangement of cis- and trans-Pinane Achim Stolle, Werner Bonrath, Bernd Ondruschka, Daniel Kinzel and Leticia Gonzlez pp 5885–5892 DOI: 10.1021/jp800916b Supporting Info

Hydration of Gaseous Copper Dications Probed by IR Action Spectroscopy Jeremy T. O’Brien and Evan R. Williams pp 5893–5901 DOI: 10.1021/jp7115643

Equilibrium Constants from Spectrophotometric Data: Dimer Formation in Gaseous Br2 Joel Tellinghuisen pp 5902–5907 DOI: 10.1021/jp8020358 Supporting Info

Dimethylselenide as a Probe for Reactions of Halogenated Alkoxyl Radicals in Aqueous Solution. Degradation of Dichloro- and Dibromomethane Oksana Makogon, Roman Flyunt, Thomas Tobien, Sergej Naumov and Marija Bonifai pp 5908–5916 DOI: 10.1021/jp711894k

Conformations of Dimethylhydrogen Phosphonate (DMHP): A Matrix Isolation Infrared and ab Initio Study K. Sundararajan and K. Sankaran pp 5917–5924 DOI: 10.1021/jp800604y

Resonance Hyper-Raman Spectra of Zinc Phthalocyanine Weinan Leng and Anne Myers Kelley pp 5925–5929 DOI: 10.1021/jp801016q

Infrared-Optical Double-Resonance Measurements on O−H···H−Ge Dihydrogen-Bonded Phenol−Triethylgermanium Hydride Complex in the Gas Phase Prashant Chandra Singh, Dilip K. Maity and G. Naresh Patwari pp 5930–5934 DOI: 10.1021/jp801035u

Matrix-Isolation Study and Ab Initio Calculations of the Structure and Spectra of Hydroxyacetone Archna Sharma, Igor Reva and Rui Fausto pp 5935–5946 DOI: 10.1021/jp8012909 Supporting Info

HeI Photoelectron and Valence Synchrotron Photoionization Studies of the Thioester Molecule CH3C(O)SCH3: Evidence of Vibronic Structure Mariana Gerons, Anthony J. Downs, Mauricio F. Erben, Maofa Ge, Rosana M. Romano, Li Yao and Carlos O. Della Vdova pp 5947–5953 DOI: 10.1021/jp801295g

Simultaneous Investigation of the Landolt and Dushman Reactions Gyrgy Csek, Dnes Varga, Attila K. Horvth and Istvn Nagypl pp 5954–5959 DOI: 10.1021/jp802239b

Electron Delocalization in the Metallabenzenes: A Computational Analysis of Ring Currents Ganga Periyasamy, Neil A. Burton, Ian H. Hillier and Jens M. H. Thomas pp 5960–5972 DOI: 10.1021/jp7106044

Zeolite-Supported Palladium Tetramer and Its Reactivity toward H2 Molecules: Computational Studies Jerzy Moc, Djamaladdin G. Musaev and Keiji Morokuma pp 5973–5983 DOI: 10.1021/jp711403x Supporting Info

Partial Oxidation of Propylene Catalyzed by VO3 Clusters: A Density Functional Theory Study Zhe-Chen Wang, Wei Xue, Yan-Ping Ma, Xun-Lei Ding, Sheng-Gui He, Feng Dong, Scott Heinbuch, Jorge J. Rocca and Elliot R. Bernstein pp 5984–5993 DOI: 10.1021/jp7115774 Supporting Info

Natural Linear-Scaled Coupled-Cluster Theory with Local Transferable Triple Excitations: Applications to Peptides Thomas F. Hughes, Norbert Flocke and Rodney J. Bartlett pp 5994–6003 DOI: 10.1021/jp800516q

Ab Initio Calculations on the Electronic Structure of the Divalent Lead−Water Complex Mondher Arfa, Ren Olier and Mireille Privat pp 6004–6008 DOI: 10.1021/jp801242f

Assessment of New Meta and Hybrid Meta Density Functionals for Predicting the Geometry and Binding Energy of a Challenging System: The Dimer of H2S and Benzene Hannah R. Leverentz and Donald G. Truhlar pp 6009–6016 DOI: 10.1021/jp8018364

Interplay between Edge-to-Face Aromatic and Hydrogen-Bonding Interactions Daniel Escudero, Antonio Frontera, David Quionero and Pere M. Dey pp 6017–6022 DOI: 10.1021/jp802370s Supporting Info

The Study of Redox Reactions on the Basis of Conceptual DFT Principles: EEM and Vertical Quantities Jan Moens, Pablo Jaque, Frank De Proft and Paul Geerlings pp 6023–6031 DOI: 10.1021/jp711652a

Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration Sebastian Kozuch and Sason Shaik pp 6032–6041 DOI: 10.1021/jp8004772 Supporting Info

Regarding the Theory of the Zeno Line E. M. Apfelbaum, V. S. Vorob’ev and G. A. Martynov pp 6042–6044 DOI: 10.1021/jp802999z

A Theoretical Study of the Kinetics of the Benzylperoxy Radical Isomerization Sbastien Canneaux, Florent Louis, Marc Ribaucour, Rodolphe Minetti, Abderrahman El Bakali and Jean-Franois Pauwels pp 6045–6052 DOI: 10.1021/jp711231c Supporting Info

Issue 27

Theoretical Investigation of Excited States of Oligothiophene Anions Fahri Alkan and Ulrike Salzner pp 6053–6058 DOI: 10.1021/jp711135e

State-to-State Dynamics Analysis of the F + CHD3 Reaction: A Quasiclassical Trajectory Study Joaquín Espinosa-García and Jos L. Bravo pp 6059–6065 DOI: 10.1021/jp711218p

Gas Phase Reactions between Acetylene Radical Cation and Water. Energies, Structures and Formation Mechanism of C 2H 3O + and C 2H 4O +• Ions Paul O. Momoh, Enli Xie, Samuel A. Abrash, Michael Meot-Ner (Mautner) and M. Samy El-Shall pp 6066–6073 DOI: 10.1021/jp802086z

Why Does Argon Bind to Deuterium? Isotope Effects and Structures of Ar·H 5O 2 + Complexes Laura R. McCunn, , Joseph R. Roscioli, , Ben M. Elliott, , Mark A. Johnson, and Anne B. McCoy, pp 6074–6078 DOI: 10.1021/jp802172q Supporting Info

On the Use of Different Potential Energy Functions in Rare-Gas Cluster Optimization by Genetic Algorithms: Application to Argon Clusters J. M. C. Marques, F. B. Pereira and T. Leito pp 6079–6089 DOI: 10.1021/jp711918t

Unimolecular Elimination of HF and HCl from Chemically Activated CF 3CFClCH 2Cl Oksana Zaluzhna, Jay G. Simmons, Jr., George L. Heard, D. W. Setser and Bert E. Holmes pp 6090–6097 DOI: 10.1021/jp800488q Supporting Info

Activation Parameters for the Recombination Reaction of Intramolecular Radical Pairs Generated from the Radical Diffusion-Inhibited HABI Derivative Sayaka Hatano and Jiro Abe pp 6098–6103 DOI: 10.1021/jp801909k Supporting Info

Ratiometric, Fluorescent BODIPY Dye with Aza Crown Ether Functionality: Synthesis, Solvatochromism, and Metal Ion Complex Formation Wenwu Qin, Mukulesh Baruah, Michel Sliwa, Mark Van der Auweraer, Wim M. De Borggraeve, David Beljonne, Bernard Van Averbeke and Nol Boens pp 6104–6114 DOI: 10.1021/jp800261v Supporting Info

Reassignment of the Vibrational Spectrum of Benzimidazole J. Tomkinson, pp 6115–6119 DOI: 10.1021/jp8008783

Shock-Tube Study of the Thermal Decomposition of CH 3CHO and CH 3CHO + H Reaction Tobias Bentz, Frank Striebel and Matthias Olzmann pp 6120–6124 DOI: 10.1021/jp802030z

Ab Initio Molecular Dynamics Simulation of a Medium-Sized Water Cluster Anion: From an Interior to a Surface-Located Excess Electron via a Delocalized State Tomaso Frigato, Joost VandeVondele, Burkhard Schmidt, Christof Schtte and Pavel Jungwirth pp 6125–6133 DOI: 10.1021/jp711545s

Simple Quantitative Structure−Property Relationship (QSPR) Modeling of 17O Carbonyl Chemical Shifts in Substituted Benzaldehydes Compared to DFT and Empirical Approaches Rudolf Kiralj and Mrcia M. C. Ferreira pp 6134–6149 DOI: 10.1021/jp800864s

Hydrogen-Bonding Interactions in Cinchonidine−2-Methyl-2-Hexenoic Acid Complexes: A Combined Spectroscopic and Theoretical Study Daniel M. Meier, Atsushi Urakawa, Natascia Turr, Heinz Regger and Alfons Baiker pp 6150–6158 DOI: 10.1021/jp801866p Supporting Info

Electronic Structure of the Water Dimer Cation Piotr A. Pieniazek, Joost VandeVondele, Pavel Jungwirth, Anna I. Krylov and Stephen E. Bradforth pp 6159–6170 DOI: 10.1021/jp802140c Supporting Info

Influence of Structure on Electron Correlation Effects and Electron−Water Dispersion Interactions in Anionic Water Clusters Christopher F. Williams and John M. Herbert pp 6171–6178 DOI: 10.1021/jp802272r Supporting Info

Contributions of the 8-Methyl Group to the Vibrational Normal Modes of Flavin Mononucleotide and Its 5-Methyl Semiquinone Radical Azaria S. Eisenberg and Johannes P. M. Schelvis pp 6179–6189 DOI: 10.1021/jp711832g Supporting Info

Formation of C 7H 7 + from Benzyl Chloride and Chlorotoluene Molecular Ions: A Theoretical Study Joong Chul Choe pp 6190–6197 DOI: 10.1021/jp802641c

Gaussian-3 Study of the Thermochemistry of the Germane and its Fluoro Chloro Derivatives Pablo R. Duchowicz, and Carlos J. Cobos, pp 6198–6204 DOI: 10.1021/jp8012267

Nature of the Ferromagnetic Behavior and Possible Occurrence of the Ferrimagnetic Phase Transition in Genuinely Organic Molecule-Based Assemblages with an S = 1 and S = 1/ 2 Antiferromagnetic Alternating Spin Chain: A Green’s Function Approach Hua-Hua Fu, Kai-Lun Yao and Zu-Li Liu pp 6205–6210 DOI: 10.1021/jp800554a

Preparation and Properties of Trifluorothioacetic Acid- S-(trifluoromethyl)ester, CF 3C(O)SCF 3 Sonia E. Ulic, Carlos O. Della Vdova, Angelika Hermann, Hans-Georg Mack and Heinz Oberhammer pp 6211–6216 DOI: 10.1021/jp800344m

Electron Attachment to the Hydrogenated Watson−Crick Guanine Cytosine Base Pair (GC+H): Conventional and Proton-Transferred Structures J. David Zhang, Zhongfang Chen and Henry F. Schaefer pp 6217–6226 DOI: 10.1021/jp711958p Supporting Info

Bifurcate Hydrogen Bonds. Interaction of Intramolecularly H-Bonded Systems with Lewis Bases Valery F. Sidorkin, Evgeniya P. Doronina, Nina N. Chipanina, Tamara N. Aksamentova and Bagrat A. Shainyan pp 6227–6234 DOI: 10.1021/jp802925h Supporting Info

Oligothiophene Dendrimers as New Building Blocks for Optical Applications Guda Ramakrishna, Ajit Bhaskar, Peter Bauerle, Chang-Qi Ma and Theodore G. Goodson, III* p 6235 DOI: 10.1021/jp8034192

Issue 28

Infrared Spectroscopy of Cr+(H2O) and Cr2+(H2O): The Role of Charge in Cation Hydration P. D. Carnegie, B. Bandyopadhyay and M. A. Duncan pp 6237–6243 DOI: 10.1021/jp803086v Supporting Info

Time-Dependent Density Functional Theory Study on Electronically Excited States of Coumarin 102 Chromophore in Aniline Solvent: Reconsideration of the Electronic Excited-State Hydrogen-Bonding Dynamics Yufang Liu, Junxia Ding, Deheng Shi and Jinfeng Sun pp 6244–6248 DOI: 10.1021/jp8022919

Intermolecular Potential Calculations for Polynuclear Aromatic Hydrocarbon Clusters Jennifer D. Herdman and J. Houston Miller pp 6249–6256 DOI: 10.1021/jp800483h Supporting Info

Multiscale Approach to Explore the Potential Energy Surface of Water Clusters (H2O)nn ≤ 8 Quoc Chinh Nguyen, Yew Soon Ong, Harold Soh and Jer-Lai Kuo pp 6257–6261 DOI: 10.1021/jp802118j

The Direct DIVAM Experiment: A Spin Dynamics Analysis Paul Hazendonk, Philip Wormald and Tony Montina pp 6262–6274 DOI: 10.1021/jp711489d

A Pulse Radiolysis Investigation of the Reactions of Tributyl Phosphate with the Radical Products of Aqueous Nitric Acid Irradiation Bruce J. Mincher, Stephen P. Mezyk and Leigh R. Martin pp 6275–6280 DOI: 10.1021/jp802169v

Nonlinear Phenomena in Light-Mediated Bromate−Hydroquinone−Benzoquinone Reactions Nan Li and Jichang Wang pp 6281–6284 DOI: 10.1021/jp802623r

Measurement of the Transition Dipole Moment of the First Hot Band of the ν2 Mode of the Methyl Radical by Diode Laser Spectroscopy Gabi D. Stancu, Jrgen Rpcke and Paul B. Davies pp 6285–6288 DOI: 10.1021/jp8012927

Infrared Spectroscopic and Density Functional Theory Studies on the Reactions of Yttrium and Lanthanum Atoms with Nitrous Oxide in Excess Argon Ling Jiang and Qiang Xu pp 6289–6294 DOI: 10.1021/jp802114z

Infrared Spectra of HCC-MH and M−η2-(C2H2) from Reactions of Laser-Ablated Group- 4 Transition-Metal Atoms with Acetylene Han-Gook Cho, Gary P. Kushto, Lester Andrews and Charles W. Bauschlicher, Jr. pp 6295–6304 DOI: 10.1021/jp801336d Supporting Info

Calculation of the O−H Stretching Vibrational Overtone Spectrum of the Water Dimer Teemu Salmi, Vesa Hnninen, Anna L. Garden, Henrik G. Kjaergaard, Jonathan Tennyson and Lauri Halonen pp 6305–6312 DOI: 10.1021/jp800754y

Environmental Photochemistry of Nitro-PAHs: Direct Observation of Ultrafast Intersystem Crossing in 1-Nitropyrene Carlos E. Crespo-Hernndez, Gotard Burdzinski and Rafael Arce pp 6313–6319 DOI: 10.1021/jp803847q Supporting Info

Frequency-Domain Time-Resolved Four Wave Mixing Spectroscopy of Vibrational Coherence Transfer with Single-Color Excitation Andrei V. Pakoulev, Mark A. Rickard, Nathan A. Mathew, Kathryn M. Kornau and John C. Wright pp 6320–6329 DOI: 10.1021/jp711014h

Thermal Decomposition of Trimethylgallium Ga(CH3)3: A Shock-Tube Study and First-Principles Calculations Mustapha Fikri, Alexander Makeich, Georg Rollmann, Christof Schulz and Peter Entel pp 6330–6337 DOI: 10.1021/jp801516y

Ab Initio EOM-CCSD Spin−Spin Coupling Constants for Hydrogen-Bonded Formamide Complexes: Bridging Complexes with NH3, (NH3)2, H2O, (H2O)2, FH, and (FH)2 Janet E. Del Bene, Ibon Alkorta and Jos Elguero pp 6338–6343 DOI: 10.1021/jp801519v Supporting Info

Computational Study on the Characteristics of the Interaction in Naphthalene···(H2X)n=1,2 (X = O, S) Clusters Enrique M. Cabaleiro-Lago, Jess Rodrguez-Otero and ngeles Pea-Gallego pp 6344–6350 DOI: 10.1021/jp8021979 Supporting Info

Structural and Optical Properties of Passivated Silicon Nanoclusters with Different Shapes: A Theoretical Investigation Bo-Cheng Wang, Yu-Ma Chou, Jin-Pei Deng and Yu-Tsai Dung pp 6351–6357 DOI: 10.1021/jp8006975

Photoinduced Dissociation of Water and Transport of Hydrogen between Silver Clusters Yu Zhang and Jerry L. Whitten pp 6358–6363 DOI: 10.1021/jp800528j

Theoretical Studies of the Reaction of Hydroxyl Radical with Methyl Acetate Lei Yang, Jing-yao Liu and Ze-sheng Li pp 6364–6372 DOI: 10.1021/jp800986d

DFT Research on the Dehydroxylation Reaction of Pyrophyllite 2. Characterization of Reactants, Intermediates, And Transition States along the Reaction Path Esther Molina-Montes, Davide Donadio, Alfonso Hernndez-Laguna and C. Ignacio Sainz-Daz pp 6373–6383 DOI: 10.1021/jp8010876

Importance of the Basis Set for the Spin-State Energetics of Iron Complexes Mireia Gell, Josep M. Luis, Miquel Sol and Marcel Swart pp 6384–6391 DOI: 10.1021/jp803441m

The Double-Channel Contact Recombination and Separation of Geminate Radical Ion Pairs in a Coulomb Well Anatoly I. Ivanov, Anatoly I. Burshtein pp 6392–6397 DOI: 10.1021/jp800008n

Theoretical Study of the Nitroalkane Thermolysis. 1. Computation of the Formation Enthalpy of the Nitroalkanes, Their Isomers and Radical Products Vitaly G. Kiselev and Nina P. Gritsan p 6398 DOI: 10.1021/jp804942q

Issue 29

Does an Ethene/Benzenium Ion Complex Exist? A Discrepancy between B3LYP and MP2 Predictions Stein Kolboe and Stian Svelle pp 6399–6400 DOI: 10.1021/jp8027879 Supporting Info

Molecular Anions Jack Simons pp 6401–6511 DOI: 10.1021/jp711490b

Evaporation of Ethanol and Ethanol−Water Mixtures Studied by Time-Resolved Infrared Spectroscopy Plinio Innocenzi, Luca Malfatti, Stefano Costacurta and Tongjit Kidchob, Massimo Piccinini and Augusto Marcelli pp 6512–6516 DOI: 10.1021/jp7111395 Supporting Info

Laser-Induced Shock Wave Can Spark Triboluminescence of Amorphous Sugars Yasuyuki Tsuboi, Toshiaki Seto and Noboru Kitamura pp 6517–6521 DOI: 10.1021/jp8002504

Excited State Dynamics of meso-Tetra(sulphonatophenyl) Metalloporphyrins P. J. Gonalves, L. De Boni, I. E. Borissevitch and S. C. Zlio pp 6522–6526 DOI: 10.1021/jp800589j

Undissociated versus Dissociated Structures for Water Clusters and Ammonia−Water Clusters: (H2O)n and NH3(H2O)n−1 (n = 5, 8, 9, 21). Theoretical Study S. Karthikeyan, N. Jiten Singh and Kwang S. Kim pp 6527–6532 DOI: 10.1021/jp801678r Supporting Info

A Computational Study of the Ground and Excited State Structure and Absorption Spectra of Free-Base N-Confused Porphine and Free-Base N-Confused Tetraphenylporphyrin Shubham Vyas, Christopher M. Hadad and David A. Modarelli pp 6533–6549 DOI: 10.1021/jp802094r Supporting Info

Theoretical Study of Ca+−X and Y−Ca+−X Complexes Important in the Chemistry of Ionospheric Calcium (X, Y = H2O, CO2, N2, O2, and O) Richard J. Plowright, Timothy G. Wright and John M. C. Plane pp 6550–6557 DOI: 10.1021/jp8022343

Analysis of the CO2 and NH3 Reaction in an Aqueous Solution by 2D IR COS: Formation of Bicarbonate and Carbamate HoSeok Park, Young Mee Jung, Jong Kyun You, Won Hi Hong and Jong-Nam Kim pp 6558–6562 DOI: 10.1021/jp800991d Supporting Info

Structure−Property Relationship for Two-Photon Absorbing Multiporphyrins: Supramolecular Assembly of Highly-Conjugated Multiporphyrinic Ladders and Prisms Shanmugam Easwaramoorthi, So Young Jang, Zin Seok Yoon, Jong Min Lim, Cheng-Wei Lee, Chi-Lun Mai, Yen-Chun Liu, Chen-Yu Yeh, Josh Vura-Weis, Michael R. Wasielewski and Dongho Kim pp 6563–6570 DOI: 10.1021/jp801626s Supporting Info

Isotopically Selective Infrared Multiphoton Dissociation of 2,3-Dihydropyran Atsushi Yokoyama, Keiichi Katsumata, Hironori Ohba, Hiroshi Akagi, Morihisa Saeki and Keiichi Yokoyama pp 6571–6577 DOI: 10.1021/jp802101h

Dynamic Complexity in the Electrochemical Oxidation of Thiourea Jiamin Feng, Qingyu Gao, Xiaoli Lv and Irving R. Epstein pp 6578–6585 DOI: 10.1021/jp802002k

Decomposition of Hydrofluorocarbons in a Dielectric-Packed Plasma Reactor Y. S. Mok, V. Demidyuk and J. C. Whitehead pp 6586–6591 DOI: 10.1021/jp8020084

Effect of the Surface-Stimulated Mode on the Kinetics of Homogeneous Crystal Nucleation in Droplets Y. S. Djikaev pp 6592–6600 DOI: 10.1021/jp8008942

Infrared Spectroscopic Properties of Sodium Bromide Aerosols Lorena Miambres, Mara N. Snchez, Fernando Castao and Francisco J. Basterretxea pp 6601–6608 DOI: 10.1021/jp710268r

Desorption of Nitric Acid From Boehmite and Gibbsite M. W. Ross and T. C. DeVore pp 6609–6620 DOI: 10.1021/jp7110555

Computational Study on Kinetics and Mechanisms of Unimolecular Decomposition of Succinic Acid and Its Anhydride Hsin-Tsung Chen, Jee-Gong Chang, Djamaladdin G. Musaev and M. C. Lin pp 6621–6629 DOI: 10.1021/jp8019733 Supporting Info

Synergistic Effect between NO2 and SO2 in Their Adsorption and Reaction on γ-Alumina Qingxin Ma, Yongchun Liu and Hong He pp 6630–6635 DOI: 10.1021/jp802025z

Ozonolysis of Geraniol-trans, 6-Methyl-5-hepten-2-one, and 6-Hydroxy-4-methyl-4-hexenal: Kinetics and Mechanisms Tadeu Leonardo, Edilson Clemente da Silva and Graciela Arbilla pp 6636–6645 DOI: 10.1021/jp8027534 Supporting Info

Molecular Structures and Energetics of the (TiO2)n (n = 1−4) Clusters and Their Anions Shenggang Li and David A. Dixon pp 6646–6666 DOI: 10.1021/jp800170q Supporting Info

Variable Temperature Neutron Diffraction and X-Ray Charge Density Studies of Tetraacetylethane Paula M. B. Piccoli, Thomas F. Koetzle, Arthur J. Schultz, Elizabeth A. Zhurova, Jernej Stare, A. Alan Pinkerton, Juergen Eckert and Dusan Hadzi pp 6667–6677 DOI: 10.1021/jp800204r Supporting Info

Theoretical Study of Oxygen Adsorption on Pure Aun+1+ and Doped MAun+ Cationic Gold Clusters for M = Ti, Fe and n = 3−7 M. Begoa Torres, Eva M. Fernndez and Luis C. Balbs pp 6678–6689 DOI: 10.1021/jp800247n

Toward Understanding the Nature of Internal Rotation Barriers with a New Energy Partition Scheme: Ethane and n-Butane Shubin Liu and Niranjan Govind pp 6690–6699 DOI: 10.1021/jp800376a

Predicting Reactivities of Organic Molecules. Theoretical and Experimental Studies on the Aminolysis of Phenyl Acetates Boris Galabov, Sonia Ilieva, Boriana Hadjieva, Yasen Atanasov and Henry F. Schaefer, III pp 6700–6707 DOI: 10.1021/jp8007514 Supporting Info

High Level ab Initio Exploration on the Conversion of Carbon Dioxide into Oxazolidinones: The Mechanism and Regioselectivity Wei-Hua Mu, Gregory A. Chasse and De-Cai Fang pp 6708–6714 DOI: 10.1021/jp801348w Supporting Info

Are Crystal Polymorphs Predictable? The Case of Sexithiophene Raffaele Guido Della Valle, Elisabetta Venuti and Aldo Brillante , Alberto Girlando pp 6715–6722 DOI: 10.1021/jp801749n

Density Functional Theory Study of the Binding Capability of Tris(pyrazol-1-yl)methane toward Cu(I) and Ag(I) Cations Maurizio Casarin, Daniel Forrer, Federica Garau, Luciano Pandolfo, Claudio Pettinari and Andrea Vittadini pp 6723–6731 DOI: 10.1021/jp801902c Supporting Info

A β-Naphthaleneimide-Modified Terthiophene Exhibiting Charge Transfer and Polarization Through the Short Molecular Axis. Joint Spectroscopic and Theoretical Study Sandra R. Gonzlez, Juan Casado and Juan T. Lpez Navarrete, Ral Blanco and Jos L. Segura pp 6732–6740 DOI: 10.1021/jp802228a Supporting Info

Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The d2-Metals John S. Sears and C. David Sherrill pp 6741–6752 DOI: 10.1021/jp802249n Supporting Info

π-Systems as Simultaneous Hydride and Hydrogen Bond Acceptors Ibon Alkorta, Fernando Blanco and Jose Elguero pp 6753–6759 DOI: 10.1021/jp803682z Supporting Info

Scaled Quantum Chemical Force Fields for 1,1-Difluorocyclopropane and the Influence of Vibrational Anharmonicity Donald C. McKean, Norman C. Craig and Mark M. Law pp 6760–6771 DOI: 10.1021/jp800628x Supporting Info

Ab Initio Study of Acrylate Polymerization Reactions: Methyl Methacrylate and Methyl Acrylate Propagation Xinrui Yu, Jim Pfaendtner and Linda J. Broadbelt pp 6772–6782 DOI: 10.1021/jp800643a

Helices of Boron−Nitrogen Hexagons and Decagons. A Theoretical Study Csaba E. Szakacs and Paul G. Mezey pp 6783–6787 DOI: 10.1021/jp802722p

Issue 30

A Promising Change in the Selection of the Circular Polarization Excitation Used in the Measurement of Eu(III) Circularly Polarized Luminescence King Do, Franoise C. Muller and Gilles Muller pp 6789–6793 DOI: 10.1021/jp804463e Supporting Info

Improved Description of Nuclear Magnetic Resonance Chemical Shielding Constants Using the M06-L Meta-Generalized-Gradient-Approximation Density Functional Yan Zhao and Donald G. Truhlar pp 6794–6799 DOI: 10.1021/jp804583d Supporting Info

Hydrated Electron Extinction Coefficient Revisited Patrick M. Hare, Erica A. Price and David M. Bartels pp 6800–6802 DOI: 10.1021/jp804684w

Resonant Nonlinear Absorption in Zn-Phthalocyanines L. De Boni, E. Piovesan, L. Gaffo and C. R. Mendona pp 6803–6807 DOI: 10.1021/jp8049735

A Technique for In Situ Monitoring of Crystallization from Solution by Solid-State 13C CPMAS NMR Spectroscopy Colan E. Hughes and Kenneth D. M. Harris pp 6808–6810 DOI: 10.1021/jp805182v

Multiphoton Control of the 1,3-Cyclohexadiene Ring-Opening Reaction in the Presence of Competing Solvent Reactions Elizabeth C. Carroll, James L. White, Andrei C. Florean, Philip H. Bucksbaum and Roseanne J. Sension pp 6811–6822 DOI: 10.1021/jp8013404

Cation Spectroscopy and Binding Energy Determination for 1,4-Benzodioxan−Ar1 and −Ar2 Complexes Quanli Gu and J. L. Knee pp 6823–6828 DOI: 10.1021/jp801716p

Molecular Dynamics of Host−Guest Complexes of Small Gas Molecules with Calix[4]arenes John E. Adams, Jack R. Cox, Andrew J. Christiano and Carol A. Deakyne pp 6829–6839 DOI: 10.1021/jp800492y

Size-Selected Infrared Predissociation Spectroscopy of Neutral and Cationic Formamide−Water Clusters: Stepwise Growth of Hydrated Structures and Intracluster Hydrogen Transfer Induced by Vacuum-Ultraviolet Photoionization Daichi Sakai, Yoshiyuki Matsuda, Masaki Hachiya, Mayumi Mori, Asuka Fujii and Naohiko Mikami pp 6840–6849 DOI: 10.1021/jp800743b

Experimental and Theoretical Studies on the Complexes of [Pbm−Pyridyl]− (m = 1−4) Xiao-Jing Liu, Ke-Li Han, Shu-Tao Sun, Zi-Chao Tang, Zheng-Bo Qin and Zhi-Feng Cui pp 6850–6858 DOI: 10.1021/jp711459x Supporting Info

Nonradiative Deexcitation Dynamics of 9H-Adenine: An OM2 Surface Hopping Study E. Fabiano* and W. Thiel pp 6859–6863 DOI: 10.1021/jp8033402

Investigation on Critical Aggregation Concentration of Carbosiloxane Dendrimer in Dilute Solution Probed by Rhodamine B Mei-Ling Zheng, Wei-Qiang Chen and Xuan-Ming Duan pp 6864–6868 DOI: 10.1021/jp710493d

Control of Molecular Structures and Photophysical Properties of Zinc(II) Porphyrin Dendrimers Using Bidentate Guests: Utilization of Flexible Dendrimer Structures as a Controllable Mold Jaesung Yang, Sung Cho, Hyejin Yoo, Jaehong Park, Wei-Shi Li, Takuzo Aida and Dongho Kim , pp 6869–6876 DOI: 10.1021/jp800337y

The Kinetics of Competing Multiple-Barrier Unimolecular Dissociations of o-, m-, and p-Chlorotoluene Radical Cations Jongcheol Seo, Hyun-Il Seo, Seung-Joon Kim and Seung Koo Shin pp 6877–6883 DOI: 10.1021/jp801098p Supporting Info

Exciplex Mediated Photoinduced Electron Transfer Reactions of Phthalocyanine-Fullerene Dyads Marja Niemi, Nikolai V. Tkachenko, Alexander Efimov, Heli Lehtivuori, Kei Ohkubo, Shunichi Fukuzumi and Helge Lemmetyinen pp 6884–6892 DOI: 10.1021/jp801498w Supporting Info

Spin-Forbidden Transitions in the Vicinity of the 2 1Πu ← X 1Σg+ Band System of Rb2 Yonghoon Lee, Sungyul Lee and Bongsoo Kim pp 6893–6901 DOI: 10.1021/jp801560a Supporting Info

Reactions of Actinide Metal Atoms with Ethane: Computation and Observation of New Th and U Ethylidene Dihydride, Metallacyclopropane Dihydride, and Vinyl Metal Trihydride Complexes Han-Gook Cho, Jonathan T. Lyon and Lester Andrews pp 6902–6907 DOI: 10.1021/jp801692s

Isomerization and Decomposition Reactions in the Pyrolysis of Branched Hydrocarbons: 4-Methyl-1-pentyl Radical W. Sean McGivern, Iftikhar A. Awan, Wing Tsang and Jeffrey A. Manion pp 6908–6917 DOI: 10.1021/jp8020003 Supporting Info

first principles Study of the Reaction of Formic and Acetic Acids with Hydroxyl Radicals Wenjie Sun and Mark Saeys pp 6918–6928 DOI: 10.1021/jp802017q

Determination of Individual Proton Affinities of Reserpine from Its UV−Vis and Charge-Transfer Spectra Bankim Chandra Ghosh, Nipamanjari Deb and Asok K. Mukherjee pp 6929–6935 DOI: 10.1021/jp802082y Supporting Info

Raman, FTIR, Photoacoustic-FTIR and Inelastic Neutron Scattering Spectra of Alkaline Earth and Lanthanide Salts of Hexahydridoruthenate(II), A2RuH6, (A = Ca, Sr, Eu) and Their Deuterides Mirela M. Barsan, Ian S. Butler, Denis F.R. Gilson, Ralph O. Moyer Jr., Wei Zhou, Hui Wu and Terrence J. Udovic pp 6936–6938 DOI: 10.1021/jp803013h

A Study of the Reactive Intermediate IF and I Atoms with Photoelectron Spectroscopy Fabrizio Innocenti, Marie Eypper, Sonya Beccaceci, Alan Morris, Stefano Stranges, John B. West, George C. King and John M. Dyke pp 6939–6949 DOI: 10.1021/jp803141c

Hydrothermal C−C Bond Formation and Disproportionation of Acetaldehyde with Formic Acid Saiko Morooka, Nobuyuki Matubayasi and Masaru Nakahara pp 6950–6959 DOI: 10.1021/jp710688u

Computational Study of the Oxidation and Decomposition of Dibenzofuran under Atmospheric Conditions Mohammednoor Altarawneh, Eric M. Kennedy, Bogdan Z. Dlugogorski and John C. Mackie pp 6960–6967 DOI: 10.1021/jp800093j Supporting Info

Effect of Relative Humidity on OH Uptake by Surfaces of Atmospheric Importance Jong-Ho Park, Andrey V. Ivanov and Mario J. Molina pp 6968–6977 DOI: 10.1021/jp8012317

Effects of Complex Formation on Vibrational Circular Dichroism Spectra Valentin Paul Nicu, Johannes Neugebauer and Evert Jan Baerends pp 6978–6991 DOI: 10.1021/jp710201q Supporting Info

Evaluation of the Molecular Polarizability Using the IPPP−CLOPPA−INDO/S Method. Application to Molecules of Biological Interest Edith Botek, Claudia Giribet, Martn Ruiz de Aza, Ricardo Martn Negri and Delia Bernik pp 6992–6998 DOI: 10.1021/jp711620m

Structures, Electron Affinities, and Harmonic Vibrational Frequencies of the Simplest Alkyl Peroxyl Radicals and Their Anions Wenguo Xu and Gaoyu Lu pp 6999–7014 DOI: 10.1021/jp7118923 Supporting Info

Energies, Stability and Structure Properties of Radicals Derived from Organic Sulfides Containing an Acetyl Group after the •OH Attack: ab Initio and DFT Calculations vs Experiment Jacqueline Bergs, Nicolas Varmenot, Anthony Scemama, Zohreh Abedinzadeh and Krzysztof Bobrowski pp 7015–7026 DOI: 10.1021/jp711944v

Hydrated Electron Production by Reaction of Hydrogen Atoms with Hydroxide Ions: A First-Principles Molecular Dynamics Study Jean Philippe Renault, Rodolphe Vuilleumier and Stanislas Pommeret pp 7027–7034 DOI: 10.1021/jp800269s

Optimal Charge and Charge Response Determination through Conformational Space: Global Fitting Scheme for Representative Charge and Charge Response Kernel Tateki Ishida pp 7035–7046 DOI: 10.1021/jp800994q

Accurate Benchmark Calculation of the Reaction Barrier Height for Hydrogen Abstraction by the Hydroperoxyl Radical from Methane. Implications for CnH2n+2 where n = 2 → 4 Jorge Aguilera-Iparraguirre, Henry J. Curran, Wim Klopper and John M. Simmie pp 7047–7054 DOI: 10.1021/jp8012464

Analysis of Low-Frequency Phonons in Guanosine Dihydrate Based on Molecular Dynamics Simulations Shigetaka Yoneda, Yoko Sugawara and Hisako Urabe pp 7055–7063 DOI: 10.1021/jp8017277

Thermodynamics of the Hydroxyl Radical Addition to Isoprene Marco A. Allodi, Karl N. Kirschner and George C. Shields pp 7064–7071 DOI: 10.1021/jp801869c Supporting Info

Methyl 3-Amino-2,3,6,-trideoxy-l-hexopyranosides in DFT Level Theory Conformational Studies Andrzej Nowacki and Beata Liberek pp 7072–7079 DOI: 10.1021/jp802248d Supporting Info

Conjugation and Hyperconjugation in Conformational Analysis of Cyclohexene Derivatives Containing an Exocyclic Double Bond Svetlana V. Shishkina, Oleg V. Shishkin, Sergey M. Desenko and Jerzy Leszczynski pp 7080–7089 DOI: 10.1021/jp802279x

Ab Initio Studies on the Photophysics of Guanine Tautomers: Out-of-Plane Deformation and NH Dissociation Pathways to Conical Intersections Shohei Yamazaki and Wolfgang Domcke pp 7090–7097 DOI: 10.1021/jp802759v Supporting Info

Theoretical Investigation of Nitration and Nitrosation of Dimethylamine by N2O4 Chun Lin Lv, Yong Dong Liu and Rugang Zhong pp 7098–7105 DOI: 10.1021/jp8029924 Supporting Info

Systematic Study of the Influence of Base-Step Parameters on the Electronic Coupling between Base-Pair Dimers: Comparison of A-DNA and B-DNA Forms Anela Ivanova, Philip Shushkov and Notker Rsch pp 7106–7114 DOI: 10.1021/jp8031513 Supporting Info

Toward More Efficient CCSD(T) Calculations of Intermolecular Interactions in Model Hydrogen-Bonded and Stacked Dimers Pavlna Dedkov, Michal Pitok, Pavel Neogrdy, Ivan ernuk and Miroslav Urban pp 7115–7123 DOI: 10.1021/jp8033903

Issue 31

Clustering Dynamics of the Metal−Benzene Sandwich Complex: The Role of Microscopic Structure of the Solute In the Bis(η6-benzene)chromium ·Arn Clusters (n = 1−15) Kyo-Won Choi, Sunyoung Choi, Doo-Sik Ahn, Songhee Han, Tae Yeon Kang, Sun Jong Baek and Sang Kyu Kim pp 7125–7127 DOI: 10.1021/jp804601f

Understanding Reaction Mechanisms in Organic Chemistry from Catastrophe Theory Applied to the Electron Localization Function Topology Victor Polo, Juan Andres, Slawomir Berski, Luis R. Domingo and Bernard Silvi pp 7128–7136 DOI: 10.1021/jp801429m

Metal Speciation Dynamics in Monodisperse Soft Colloidal Ligand Suspensions Jrme F. L. Duval, Jos P. Pinheiro and Herman P. van Leeuwen pp 7137–7151 DOI: 10.1021/jp709576j

Vibration−Rotation Spectroscopy of Molecules Trapped inside C60 R. James Cross pp 7152–7156 DOI: 10.1021/jp802544p Supporting Info

Infrared Spectra of the Sulfenic Ester CH3SOCH3 and Its Photodissociation Products in Solid Argon Mohua Chen, Rongjing Yang, Renhu Ma and Mingfei Zhou pp 7157–7161 DOI: 10.1021/jp803436m

Spectroscopic Investigations of High-Power Laser-Induced Dielectric Breakdown in Gas Mixtures Containing Carbon Monoxide Svatopluk Civi, Dagmar Babnkov, Jaroslav Cihelka, Petr Sazama and Libor Juha pp 7162–7169 DOI: 10.1021/jp712011t

Evidence for Rydberg Doorway States in Photoion Pair Formation in Bromomethane Trevor Ridley, John T. Hennessy, Robert J. Donovan, Kenneth P. Lawley, Shiliang Wang, Paul Brint and Eoin Lane pp 7170–7176 DOI: 10.1021/jp8002036

Kinetics of Metal Ion Binding by Polysaccharide Colloids Elise Rotureau and Herman P. van Leeuwen pp 7177–7184 DOI: 10.1021/jp800472g

Nonplanarity of Adenine: Vibrational Transition Moment Angle Studies in Helium Nanodroplets Myong Yong Choi, Feng Dong, Sang Woo Han and Roger E. Miller pp 7185–7190 DOI: 10.1021/jp8012688 Supporting Info

Conformationally Specific Vacuum Ultraviolet Mass-Analyzed Threshold Ionization Spectroscopy of Alkanethiols: Structure and Ionization of Conformational Isomers of Ethanethiol, Isopropanethiol, 1-Propanethiol, tert-Butanethiol, and 1-Butanethiol Sunyoung Choi, Tae Yeon Kang, Kyo-Won Choi, Songhee Han, Doo-Sik Ahn, Sun Jong Baek and Sang Kyu Kim pp 7191–7199 DOI: 10.1021/jp801559t Supporting Info

Photophysics and Nonlinear Absorption of Peripheral-Substituted Zinc Phthalocyanines Yunjing Li, Timothy M. Pritchett, Jiandong Huang, Meirong Ke, Pin Shao and Wenfang Sun pp 7200–7207 DOI: 10.1021/jp7108835

Intramolecular Excimer Formation and Photoinduced Electron-Transfer Process in Bis-1,8-Naphthalimide Dyads Depending on the Linker Length Dae Won Cho, Mamoru Fujitsuka, Akira Sugimoto and Tetsuro Majima pp 7208–7213 DOI: 10.1021/jp801983b Supporting Info

Parallel and Coupled Perpendicular Transitions of RbCs 640 nm System: Mass-Resolved Resonance Enhanced Two-Photon Ionization in a Cold Molecular Beam Yonghoon Lee, Youngjee Yoon, Sungyul Lee, Jin-Tae Kim and Bongsoo Kim pp 7214–7221 DOI: 10.1021/jp803360w Supporting Info

Anomalously Large Difference in Dipole Moment of Isomers with Nearly Identical Thermodynamic Stability Alexey B. Nadykto and Fangqun Yu pp 7222–7226 DOI: 10.1021/jp711803r

Experimental and Ab Initio Dynamical Investigations of the Kinetics and Intramolecular Energy Transfer Mechanisms for the OH + 1,3-Butadiene Reaction between 263 and 423 K at Low Pressure Deepali Vimal, Alexander B. Pacheco, Srinivasan S. Iyengar and Philip S. Stevens pp 7227–7237 DOI: 10.1021/jp8003882

Vibrational Relaxation of Highly Vibrationally Excited O3 in Collisions with OH Lei Zhang, Pingya Luo, Zhiyu Huang, Hong Chen and Antnio J. C. Varandas pp 7238–7243 DOI: 10.1021/jp803686j

Continuum Electrostatics for Electronic Structure Calculations in Bulk Amorphous Polymers: Application to Polylactide James H. McAliley, Christopher P. O’Brien, and David A. Bruce pp 7244–7249 DOI: 10.1021/jp712114q Supporting Info

Conformational Behavior of Cinchonidine Revisited: A Combined Theoretical and Experimental Study Atsushi Urakawa, Daniel M. Meier, Heinz Regger, and Alfons Baiker pp 7250–7255 DOI: 10.1021/jp803185j Supporting Info

Bond Multiplicity in Transition-Metal Complexes: Applications of Two-Electron Valence Indices Artur Michalak, Roger L. DeKock and Tom Ziegler pp 7256–7263 DOI: 10.1021/jp800139g

Theoretical Insights on the Electronic Properties of Eosin Y, an Organic Dye for Photovoltaic Applications Sandrine Hazebroucq, Frdric Labat, Daniel Lincot and Carlo Adamo pp 7264–7270 DOI: 10.1021/jp8011624

Neutral and Charged Excited States in Polar Organic Films: Origin of Unusual Electroluminescence in Tri-p-tolylamine-Based Hole Conductors S. Mukhopadhyay, B. J. Topham, Z. G. Soos and S. Ramasesha pp 7271–7279 DOI: 10.1021/jp8012078

Tetragonal Distortion of Structural Defects in Cr3+ Doped in Several Perovskites Calculated from the EPR and Optical Data: A Complete Energy Matrix Study Ai-Jie Mao and Xiao-Yu Kuang pp 7280–7285 DOI: 10.1021/jp801709u

Searching for Conical Intersections of Potential Energy Surfaces with the ONIOM Method: Application to Previtamin D Michael J. Bearpark, Susan M. Larkin and Thom Vreven pp 7286–7295 DOI: 10.1021/jp802204w

Vibrational Spectra of the Boron Halides and Their Molecular Complexes. Part 11. Complexes of Boron Trifluoride with Phosphine and Its Methyl Derivatives. An ab Initio Study Thomas A. Ford pp 7296–7302 DOI: 10.1021/jp802493n

Ground- and Excited-State Aromaticity and Antiaromaticity in Benzene and Cyclobutadiene Peter B. Karadakov pp 7303–7309 DOI: 10.1021/jp8037335

Coordination and Haptotropic Migration of Cr(CO)3 in Polycyclic Aromatic Hydrocarbons: The Effect of the Size and the Curvature of the Substrate J. Oscar C. Jimnez-Halla, Juvencio Robles and Miquel Sol p 7310 DOI: 10.1021/jp805507t

Issue 32

Computational Model of Photocatalytic Water Splitting Andrzej L. Sobolewski and Wolfgang Domcke pp 7311–7313 DOI: 10.1021/jp803814x Supporting Info

Excited-State Solvation and Proton Transfer Dynamics of DAPI in Biomimetics and Genomic DNA Debapriya Banerjee and Samir Kumar Pal pp 7314–7320 DOI: 10.1021/jp801778e

Dynamics of Vibrational Overtone Excited Pyruvic Acid in the Gas Phase: Line Broadening through Hydrogen-Atom Chattering Kaito Takahashi, Kathryn L. Plath, Rex T. Skodje and Veronica Vaida pp 7321–7331 DOI: 10.1021/jp803225c Supporting Info

Tuning Aryl, Hydrazine Radical Cation Electronic Interactions Using Substitutent Effects Guadalupe Valverde-Aguilar, Xianghuai Wang, Edward Plummer, Jenny V. Lockard and Jeffrey I. Zink, Yun Luo, Michael N. Weaver and Stephen F. Nelsen pp 7332–7341 DOI: 10.1021/jp7120005 Supporting Info

Relationship between the Broad OH Stretching Band of Methanol and Hydrogen-Bonding Patterns in the Liquid Phase Keiichi Ohno, Takafumi Shimoaka, Nobuyuki Akai and Yukiteru Katsumoto pp 7342–7348 DOI: 10.1021/jp800995m Supporting Info

31P Chemical Shift of Adsorbed Trialkylphosphine Oxides for Acidity Characterization of Solid Acids Catalysts Anmin Zheng, Shing-Jong Huang, Wen-Hua Chen, Pei-Hao Wu, Hailu Zhang, Huang-Kuei Lee, Louis-Charles de Mnorval, Feng Deng and Shang-Bin Liu pp 7349–7356 DOI: 10.1021/jp8027319

Convective Instability in a Liquid−Liquid System Due to Complexation with a Crown Ether Ronny Sczech, Kerstin Eckert and Margret Acker pp 7357–7364 DOI: 10.1021/jp803011b

H2S Gas Interaction with Pt(II)-Containing Polymetallaynes of Selected Chain Length: An XPS and EXAFS Study Chiara Battocchio, Ilaria Fratoddi, Maria Vittoria Russo and Giovanni Polzonetti pp 7365–7373 DOI: 10.1021/jp803119j

Shock Wave Induced Decomposition of RDX: Time-Resolved Spectroscopy James E. Patterson, Zbigniew A. Dreger, Maosheng Miao and Yogendra M. Gupta pp 7374–7382 DOI: 10.1021/jp800827b

Shock Wave Induced Decomposition of RDX: Quantum Chemistry Calculations Maosheng Miao, Zbigniew A. Dreger, James E. Patterson and Yogendra M. Gupta pp 7383–7390 DOI: 10.1021/jp8008282

Rate Constants and Hydrogen Isotope Substitution Effects in the CH3 + HCl and CH3 + Cl2 Reactions Arkke J. Eskola, Raimo S. Timonen, Paul Marshall, Evgeni N. Chesnokov and Lev N. Krasnoperov pp 7391–7401 DOI: 10.1021/jp801999w

Electrodecomposition in Subcritical Water Using o-Xylene as a Model for Benzene, Toluene, Ethylbenzene, and Xylene Pollutants Feridoun Salak Asghari and Hiroyuki Yoshida pp 7402–7410 DOI: 10.1021/jp800452s

Free-Radical Destruction of β-Lactam Antibiotics in Aqueous Solution Weihua Song, Weisang Chen, William J. Cooper, John Greaves and George E. Miller pp 7411–7417 DOI: 10.1021/jp803229a

Theoretical Study on the Gas-Phase Acidity of Multiple Sites of Cu+−Adenine and Cu2+−Adenine Complexes Dianxiang Xing, Xuejie Tan, Xiaohua Chen and Yuxiang Bu pp 7418–7425 DOI: 10.1021/jp800256v Supporting Info

A Comprehensive Conformational Analysis of Bullacin B, a Potent Inhibitor of Complex I. Molecular Dynamics Simulations and Ab Initio Calculations Jos A. Bombasaro, Marcelo F. Masman, Luis N. Santgata, Mnica L. Freile, Ana M. Rodrguez and Ricardo D. Enriz pp 7426–7438 DOI: 10.1021/jp801962x Supporting Info

Calculated Band Profiles of the OH-Stretching Transitions in Water Dimer Anna L. Garden, Lauri Halonen, Henrik G. Kjaergaard pp 7439–7447 DOI: 10.1021/jp802001g Supporting Info

Topological and Orbital-Based Mechanisms of the Electronic Stabilization of Bis(Diisopropylamino)Cyclopropenylidene Lucius E. Johnson and Donald B. DuPr pp 7448–7454 DOI: 10.1021/jp802214u Supporting Info

Structure-Energy Relationship in Barbituric Acid: A Calorimetric, Computational, and Crystallographic Study Mara Victoria Roux, Manuel Temprado, Rafael Notario, Concepcin Foces-Foces, Vladimir N. Emel’yanenko and Sergey P. Verevkin pp 7455–7465 DOI: 10.1021/jp803370u Supporting Info

Accurate ab Initio Structure, Dissociation Energy, and Vibrational Spectroscopy of the F−−CH4 Anion Complex Gbor Czak, Bastiaan J. Braams and Joel M. Bowman pp 7466–7472 DOI: 10.1021/jp803318a

Modulation of the Refractive Index by Photoisomerization of Diarylethenes: Theoretical Modeling Guido Callierotti, Andrea Bianco, Chiara Castiglioni, Chiara Bertarelli and Giuseppe Zerbi pp 7473–7480 DOI: 10.1021/jp8032929

Microwave Spectrum, Conformation and Intramolecular Hydrogen Bonding of 2,2,2-Trifluoroethanethiol (CF3CH2SH) Harald Møllendal pp 7481–7487 DOI: 10.1021/jp803481k Supporting Info

Issue 33

The Photochemistry of Formaldehyde: Internal Conversion and Molecular Dissociation in a Single Step? Marta Araujo, Benjamin Lasorne, Michael J. Bearpark and Michael A. Robb pp 7489–7491 DOI: 10.1021/jp803152g Supporting Info

Geometry Optimization of Carbon Dioxide Clusters (CO2)n for 4 ≤ n ≤ 40 Hiroshi Takeuchi pp 7492–7497 DOI: 10.1021/jp802872p Supporting Info

Vibrational Spectroscopy of Nitroalkane Chains Using Electron Autodetachment and Ar Predissociation Holger Schneider, Kristen M. Vogelhuber, Florian Schinle, John F. Stanton and J. Mathias Weber pp 7498–7506 DOI: 10.1021/jp800124s Supporting Info

Charge Separation Distance for Flexible Donor−Bridge−Acceptor Systems after Electron-Transfer Quenching Jinwei Zhou, Leonid V. Lukin and Charles L. Braun pp 7507–7513 DOI: 10.1021/jp800396d

Ultrafast Dynamics and Coherent Oscillations in Ethylene and Ethylene-d4 Excited at 162 nm K. Kosma, S. A. Trushin, W. Fuss and W. E. Schmid pp 7514–7529 DOI: 10.1021/jp803548c

Elementary Peptide Motifs in the Gas Phase: FTIR Aggregation Study of Formamide, Acetamide, N-Methylformamide, and N-Methylacetamide Merwe Albrecht, Corey A. Rice and Martin A. Suhm pp 7530–7542 DOI: 10.1021/jp8039912

Isomer Populations in Liquids for 1-Isopropyl-3-methylimidazolium Bromide and Its Iodide and Their Conformational Changes Accompanying the Crystallizing and Melting Processes Takatsugu Endo and Keiko Nishikawa pp 7543–7550 DOI: 10.1021/jp8031989 Supporting Info

LiSc(BH4)4: A Novel Salt of Li+ and Discrete Sc(BH4)4− Complex Anions Hans Hagemann, Mose Longhini, Jakub W. Kaminski, Tomasz A. Wesolowski, Radovan ern, Nicolas Penin, Magnus H. Sørby, Bjørn C. Hauback, Godwin Severa and Craig M. Jensen pp 7551–7555 DOI: 10.1021/jp803201q Supporting Info

Influence of Long-Chain Aliphatic Dopants on the Spectroscopic Properties of Polyketimine Containing 3,8-Diamino-6-phenylphenanthridine and Ethylene Linkage in the Main Chain. Noncovalent Interaction: Proton Transfer, Hydrogen and Halogen Bonding Agnieszka Iwan, Bozena Kaczmarczyk, Bozena Jarzabek, Jan Jurusik, Marian Domanski and Michal Michalak pp 7556–7566 DOI: 10.1021/jp8019304

Proton and Water Activity-Controlled Structure Formation in Zinc Carboxylate-Based Metal Organic Frameworks Steffen Hausdorf, Jrg Wagler, Regina Moβig and Florian O. R. L. Mertens pp 7567–7576 DOI: 10.1021/jp7110633

Predicted Reaction Rates of HxNyOz Intermediates in the Oxidation of Hydroxylamine by Aqueous Nitric Acid Robert W. Ashcraft, Sumathy Raman and William H. Green pp 7577–7593 DOI: 10.1021/jp711401p Supporting Info

Matrix Isolation Infrared Spectroscopic and Density Functional Theory Studies on the Reactions of Yttrium and Lanthanum Hydrides with Dinitrogen Yun-Lei Teng and Qiang Xu pp 7594–7599 DOI: 10.1021/jp8016024

Evaporation Loss of Dissolved Volatile Substances from Ice Surfaces Keiichi Sato, Norimichi Takenaka, Hiroshi Bandow and Yasuaki Maeda pp 7600–7607 DOI: 10.1021/jp075551r

Theoretical Explanation of Nonexponential OH Decay in Reactions with Benzene and Toluene under Pseudo-First-Order Conditions Víctor Hugo Uc, J. Ral Alvarez-Idaboy, Annia Galano and Annik Vivier-Bunge pp 7608–7615 DOI: 10.1021/jp8026258

Solar-Powered Electrochemical Oxidation of Organic Compounds Coupled with the Cathodic Production of Molecular Hydrogen Hyunwoong Park, Chad D. Vecitis and Michael R. Hoffmann pp 7616–7626 DOI: 10.1021/jp802807e

Spectroscopic and Theoretical Study of Endohedral Dimetallofullerene Having a Non-IPR Fullerene Cage: Ce2@C72 Michio Yamada, Takatsugu Wakahara, Takahiro Tsuchiya, Yutaka Maeda, Takeshi Akasaka, Naomi Mizorogi and Shigeru Nagase pp 7627–7631 DOI: 10.1021/jp804260d

Examining the Performance of DFT Methods in Uranium Chemistry: Does Core Size Matter for a Pseudopotential? Nathalie Ich-Tarrat and Colin J. Marsden pp 7632–7642 DOI: 10.1021/jp801124u Supporting Info

Octacoordinate Carbons Encaged Inside Carborane Clusters: A Density Functional Theory Investigation Yang Wang, Yuanhe Huang, Bing Yin, Baohua Yang and Ruozhuang Liu pp 7643–7651 DOI: 10.1021/jp801332b

Effect of Metal Ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+, and Zn2+) and Water Coordination on the Structure and Properties of l-Arginine and Zwitterionic l-Arginine Milan Remko, Daniel Fitz and Bernd Michael Rode pp 7652–7661 DOI: 10.1021/jp801418h Supporting Info

Study of the Thymine Molecule: Equilibrium Structure from Joint Analysis of Gas-Phase Electron Diffraction and Microwave Data and Assignment of Vibrational Spectra Using Results of Ab initio Calculations Natalja Vogt, Leonid S. Khaikin, Olga E. Grikina, Anatolii N. Rykov and Jrgen Vogt pp 7662–7670 DOI: 10.1021/jp8017138 Supporting Info

In Situ Polymerization of the 4-Vinylbenzenesulfonic Anion in Ni−Al−Layered Double Hydroxide and Its Molecular Dynamic Simulation Dongpeng Yan, Jun Lu, Min Wei, Hui Li, Jing Ma, Feng Li, David G. Evans and Xue Duan pp 7671–7681 DOI: 10.1021/jp801922b Supporting Info

The Structure of Alkali Metal Derivatives of Azoles: N−σ versus π Structures Fernando Blanco, Ibon Alkorta and Jose Elguero pp 7682–7688 DOI: 10.1021/jp801936v Supporting Info

Theoretical Investigations of the Reactivities of Cationic Six-membered Carbene Analogues of Group 14 Elements Ren-Hong Wang and Ming-Der Su pp 7689–7698 DOI: 10.1021/jp8026397 Supporting Info

Structure, Energetics, and Reactivity of Boric Acid Nanotubes: A Molecular Tailoring Approach M. Elango, V. Subramanian, Anuja P. Rahalkar, Shridhar R. Gadre and N. Sathyamurthy pp 7699–7704 DOI: 10.1021/jp802723e

Orbital Interpretation of Kinetic Energy Density and a Direct Space Comparison of Chemical Bonding in Tetrahedral Network Solids Dong-Kyun Seo and Chang’e Weng pp 7705–7716 DOI: 10.1021/jp803279e Supporting Info

Molecular Structure of the Octatetranyl Anion, C8H−: A Computational Study Fabio Pichierri pp 7717–7722 DOI: 10.1021/jp710297g Supporting Info

Effects of Structural Deformations on Optical Properties of Tetrabenzoporphyrins: Free-Bases and Pd Complexes Artem Y. Lebedev, Mikhail A. Filatov, Andrei V. Cheprakov and Sergei A. Vinogradov pp 7723–7733 DOI: 10.1021/jp8043626 Supporting Info

Theoretical Study of the Stable Radicals Galvinoxyl, Azagalvinoxyl and Wurster’s Blue Perchlorate in the Solid State Remco W. A. Havenith, Gilles A. de Wijs, Jisk J. Attema, Natascha Niermann, Sylvia Speller and Robert A. de Groot pp 7734–7738 DOI: 10.1021/jp801987d Supporting Info

Impurity Effects on Small Pd Clusters: A Relativistic Density Functional Study of Pd4X, X = H, C, O Alexander Genest, Sven Krüger and Notker Rösch pp 7739–7744 DOI: 10.1021/jp7119075 Supporting Info

Influence of Chelate Ring Interactions on Copper(II) Chelate Stability Studied by Connectivity Index Functions Ante Milievi and Nenad Raos pp 7745–7749 DOI: 10.1021/jp802018m

On the Destabilization (Strain) Energy of Biphenylene Steven M. Bachrach pp 7750–7754 DOI: 10.1021/jp804513b Supporting Info

Issue 34

Cosynthesis, Coexistence, and Self-Organization of α- and β-Cobalt Hydroxide Based on Diffusion and Reaction in Organic Gels Hazar El-Batlouni, Houssam El-Rassy and Mazen Al-Ghoul pp 7755–7757 DOI: 10.1021/jp804569b Supporting Info

Evidence for a Tetraoxo Intermediate in a Reaction Between a Superoxometal Complex and Acylperoxyl Radicals Oleg Pestovsky, Kamel A. Harrata and Andreja Bakac pp 7758–7760 DOI: 10.1021/jp805375e Supporting Info

Comparison of keV N2+•/He and N2+•/Ar Collisions by Emission Spectroscopy and Theory Clement Poon, Yawei Lin and Paul M. Mayer pp 7761–7767 DOI: 10.1021/jp8017524 Supporting Info

Spatial Dynamics of Steady Flames 1. Phase Space Structure and the Dynamics of Individual Trajectories Michael J. Davis and Alison S. Tomlin pp 7768–7783 DOI: 10.1021/jp801367x

Spatial Dynamics of Steady Flames 2. Low-Dimensional Manifolds and the Role of Transport Processes Michael J. Davis and Alison S. Tomlin pp 7784–7805 DOI: 10.1021/jp801370p

Core Level Study of Alanine and Threonine Vitaliy Feyer, Oksana Plekan, Robert Richter, Marcello Coreno, Kevin C. Prince and Vincenzo Carravetta pp 7806–7815 DOI: 10.1021/jp803017y

Fourier Transform Infrared Studies in Hypergolic Ignition of Ionic Liquids Steven D. Chambreau, Stefan Schneider, Michael Rosander, Tom Hawkins, Christopher J. Gallegos, Matthew F. Pastewait and Ghanshyam L. Vaghjiani pp 7816–7824 DOI: 10.1021/jp8038175 Supporting Info

Theoretical Study of the Gas-Phase Chemiionization Reactions La + O and La + O2 Tanya K. Todorova, Ivan Infante and Laura Gagliardi, John M. Dyke pp 7825–7830 DOI: 10.1021/jp804578d

Effect of Solvent on Two-Photon Absorption by Vinyl Benzene Derivatives Mette Johnsen and Peter R. Ogilby pp 7831–7839 DOI: 10.1021/jp8020326 Supporting Info

Ultrafast Spectroscopy of the Uranium(IV) and Thorium(IV) Bis(ketimide) Complexes (C5Me5)2An[−NC(Ph)(CH2Ph)]2 (An = Th, U) David J. Hilton, Rohit P. Prasankumar, Eric J. Schelter, Verner K. Thorsmølle, Stuart A. Trugman, Andrew P. Shreve, Jaqueline L. Kiplinger, David E. Morris and Antoinette J. Taylor pp 7840–7847 DOI: 10.1021/jp800392b

Mechanism of 2,2′6,6′-Tetramethylpiperidin-N-oxyl-Mediated Oxidation of Alcohols in Ionic Liquids Clement Comminges, Rachid Barhdadi, Andrew P. Doherty, Sarah O’Toole and Michel Troupel pp 7848–7855 DOI: 10.1021/jp801253n

The Influence of Metal Nanoparticle Size Distribution in Photoelectron Spectroscopy L. Minati, G. Speranza, L. Calliari, V. Micheli, A. Baranov and S. Fanchenko pp 7856–7861 DOI: 10.1021/jp804169q

Enhancement of the Destruction of Propane in a Low-Temperature Plasma by the Addition of Unsaturated Hydrocarbons: Experiment and Modeling Vladimir Demidyuk, Sarah L. Hill and J. Christopher Whitehead pp 7862–7867 DOI: 10.1021/jp803078y

Theoretical Investigation on the Concentration Dependence of the Landolt Time Attila K. Horvth, Istvn Nagypl and Gyrgy Csek pp 7868–7872 DOI: 10.1021/jp803790e

Uptake and Surface Reaction of Methanol by Sulfuric Acid Solutions Investigated by Vibrational Sum Frequency Generation and Raman Spectroscopies Lisa L. Van Loon and Heather C. Allen pp 7873–7880 DOI: 10.1021/jp712134s Supporting Info

Theoretical Study of Glass Systems using Molecular Electronic Structure Theory. 2. Structure and Spectroscopy of the B2O3 Glass D. G. Liakos and E. D. Simandiras pp 7881–7886 DOI: 10.1021/jp711332k Supporting Info

Conformational Flexibility in Terpenes: Vibrational Circular Dichroism (VCD), Infrared and Raman Study of S-(−)-Perillaldehyde Francisco Partal Urea, Juan Ramn Avils Moreno and Juan Jess Lpez Gonzlez pp 7887–7893 DOI: 10.1021/jp801099e Supporting Info

Electronegativities of Elements in Covalent Crystals Keyan Li, Xingtao Wang and Dongfeng Xue pp 7894–7897 DOI: 10.1021/jp8012738

Interplay Between Hydrogen Bond Formation and Multicenter π-Electron Delocalization: Intermolecular Hydrogen Bonds Pieterjan Lenain, Marcos Mandado, Ricardo A. Mosquera and Patrick Bultinck pp 7898–7904 DOI: 10.1021/jp804346y

Structural and Energetic Properties of Ni−Cu Bimetallic Clusters Elisaveta Hristova, Yi Dong, Valeri G. Grigoryan and Michael Springborg pp 7905–7915 DOI: 10.1021/jp801837d

Structures and Energetics of the Cation−π Interactions of Li+, Na+, and K+ with Cup-Shaped Molecules: Effect of Ring Addition to Benzene and Cavity Selectivity T. C. Dinadayalane, Dmitriy Afanasiev and Jerzy Leszczynski pp 7916–7924 DOI: 10.1021/jp802236k Supporting Info

Spin−Spin Coupling across Intermolecular F−Cl···N Halogen Bonds Janet E. Del Bene, Ibon Alkorta and Jos Elguero pp 7925–7929 DOI: 10.1021/jp804119r Supporting Info

Hydroxyl-Radical-Initiated Oxidation Mechanism of Bromopropane Mnica Martnez-Avils, Claudette M. Rosado-Reyes and Joseph S. Francisco pp 7930–7938 DOI: 10.1021/jp8034506 Supporting Info

Synthesis, Spectroscopic Characterization, and Conformational Properties of Trichloromethanesulfenyl Acetate, CCl3SOC(O)CH3 Marlene Cuaquira Reina, Roland Boese, Maofa Ge, Sonia E. Ulic, Helmut Beckers, Helge Willner and Carlos O. Della Vdova pp 7939–7946 DOI: 10.1021/jp803609m

Quantum Mechanical Calculation of Energy Dependence of OCl/OH Product Branching Ratio and Product Quantum State Distributions for the O(1D) + HCl Reaction on All Three Contributing Electronic State Potential Energy Surfaces Huan Yang, Ke-Li Han, Shinkoh Nanbu, Hiroki Nakamura, Gabriel G. Balint-Kurti, Hong Zhang, Sean C. Smith and Marlies Hankel pp 7947–7960 DOI: 10.1021/jp803673y

Experimental and Computational Thermochemistry of 1,4-Benzodioxan and its 6-R Derivatives M. Agostinha R. Matos, Clara C. S. Sousa and Victor M. F. Morais pp 7961–7968 DOI: 10.1021/jp803579y Supporting Info

Interaction of Coinage Metal Clusters with Chalcogen Dihydrides A.H. Pakiari and Z. Jamshidi pp 7969–7975 DOI: 10.1021/jp804033w

Ab Initio and Coupled-Perturbed Density Functional Theory Estimation of Zero-Field Splittings in MnII Transition Metal Complexes Samir Zein and Frank Neese pp 7976–7983 DOI: 10.1021/jp804062a Supporting Info

Comment on “Instability of the Al42− ‘All-Metal Aromatic Ion and Its Implications” Dmitry Yu. Zubarev and Alexander I. Boldyrev pp 7984–7985 DOI: 10.1021/jp802760n

Reply to “Comment on ‘Instability of the Al42− ‘All-Metal Aromatic’ Ion and Its Implications’” Daniel S. Lambrecht and Timo Fleig, Thomas Sommerfeld p 7986 DOI: 10.1021/jp803587v

Issue 35

Ion-Pairing of Octyl Viologen Diiodide in Low-Polar Solvents: An Experimental and Computational Study Giacomo Saielli pp 7987–7995 DOI: 10.1021/jp802747h Supporting Info

Dipole Effects on Cation−π Interactions: Absolute Bond Dissociation Energies of Complexes of Alkali Metal Cations to N-methylaniline and N,N-dimethylaniline Nuwan Hallowita, Damon R. Carl, P. B. Armentrout and M. T. Rodgers pp 7996–8008 DOI: 10.1021/jp800434v Supporting Info

Observation of Intermolecular Charge Transfer in a Quasi-One-Dimensional Molecular Alloy System Xiaoming Ren, Yunxia Sui, Guangxiang Liu, Jingli Xie pp 8009–8014 DOI: 10.1021/jp8009194 Supporting Info

Kinetics and Activation Parameter Analysis for the Prebiotic Oligocytidylate Formation on Na+-Montmorillonite at 0−100 °C Kunio Kawamura and Jun Maeda pp 8015–8023 DOI: 10.1021/jp801969g Supporting Info

Experimental and Theoretical Investigation of HC5N Adsorption on Amorphous Ice Surface: Simulation of the Interstellar Chemistry Anne Coupeaud, Nathalie Pitri, Alain Allouche, Jean-Pierre Aycard and Isabelle Couturier-Tamburelli pp 8024–8029 DOI: 10.1021/jp803524q

A Combined Theoretical and Experimental Study of Simple Terminal Group 6 Nitride and Phosphide NMX3 and PMX3 Molecules Xuefeng Wang and Lester Andrews, Roland Lindh, Valera Veryazov and Bjrn O. Roos pp 8030–8037 DOI: 10.1021/jp804469a Supporting Info

Experimental Study of the Dynamics of Front Propagation in the Co(OH)2/NH4OH Liesegang System Using Spectrophotometry Hazar Batlouni and Mazen Al-Ghoul pp 8038–8045 DOI: 10.1021/jp803118r

A Microwave and Quantum Chemical Study of Cyclopropaneselenol Rajmund Mokso, Harald Møllendal and Jean-Claude Guillemin pp 8046–8052 DOI: 10.1021/jp804137c Supporting Info

Atmospheric Chemistry of 3-Pentanol: Kinetics, Mechanisms, and Products of Cl Atom and OH Radical Initiated Oxidation in the Presence and Absence of NOX M. D. Hurley, T. J. Wallington, M. Bjarrum, M. S. Javadi and O. J. Nielsen pp 8053–8060 DOI: 10.1021/jp803637c

Molecular Structures and Stability Constants of Gossypol and Its Aza-Derivative Complexes with Silver(I) Cations Studied by Potentiometric, ESI MS, NMR, and AM1d Semiempirical Methods Piotr Przybylski, Jaromir Kira, Grzegorz Schroeder, Bogumił Brzezinski and Franz Bartl pp 8061–8069 DOI: 10.1021/jp8043434 Supporting Info

The Hyperbolic Chemical Bond: Fourier Analysis of Ground and First Excited State Potential Energy Curves of HX (X = H−Ne) John A. Harrison pp 8070–8085 DOI: 10.1021/jp804945z

Theoretical Study on a Novel Series of Fullerene-Containing Organometallics Fe(η5-C55X5)2 (X = CH, N, B) and Their Large Third-Order Nonlinear Optical Properties Yan-Chun Liu, Yu-He Kan, Shui-Xing Wu, Guo-Chun Yang, Liang Zhao, Min Zhang, Wei Guan and Zhong-Min Su pp 8086–8092 DOI: 10.1021/jp801305e Supporting Info

A Computational Study on the Decomposition of Formic Acid Catalyzed by (H2O)x, x = 0−3: Comparison of the Gas-Phase and Aqueous-Phase Results Hsin-Tsung Chen, Jee-Gong Chang and Hui-Lung Chen pp 8093–8099 DOI: 10.1021/jp801247d

Theoretical Insight into Pyrrole Inversion and Planarity in 5,10,15,20-Tetraphenylsapphyrin and 5,10,15,20-Tetraphenyl-26,28-Diheterosapphyrins with Two O, S, or Se Atoms Gloria Ins Crdenas-Jirn, Carlos Venegas, Ramn Lpez and M. Isabel Menndez pp 8100–8106 DOI: 10.1021/jp801368c Supporting Info

The Self-Assembly of Metaboric Acid Molecules into Bowls, Balls and Sheets M. Elango and V. Subramanian, N. Sathyamurthy pp 8107–8115 DOI: 10.1021/jp8019254

Density Functional Theory Study of Ruthenium (II)-Catalyzed [2+2+2] Cycloaddition of 1,6-Diynes with Tricarbonyl Compounds Jess Rodrguez-Otero, M. Merced Montero-Campillo and Enrique M. Cabaleiro-Lago pp 8116–8120 DOI: 10.1021/jp802763m Supporting Info

Unique Interactions Between Diborane and π Orbitals: Blue- or Red-Shifted Hydrogen Bonding? Shan Xi Tian, Hai-Bei Li, Yubin Bai and Jinlong Yang pp 8121–8128 DOI: 10.1021/jp802849z

Dihydrogen Trioxide Clusters, (HOOOH)n (n = 2−4), and the Hydrogen-Bonded Complexes of HOOOH with Acetone and Dimethyl Ether: Implications for the Decomposition of HOOOH Saa Kovai, Joe Koller, Janez Cerkovnik, Tell Tuttle and Boo Plesniar pp 8129–8135 DOI: 10.1021/jp8036928 Supporting Info

Magnetic Euripi in Corannulene Guglielmo Monaco, Lawrence T. Scott and Riccardo Zanasi pp 8136–8147 DOI: 10.1021/jp8038779 Supporting Info

Theoretical Study of the Mechanism and Rate Constant of the B + CO2 Reaction Benjamin Poully, Astrid Bergeat and Yacine Hannachi pp 8148–8153 DOI: 10.1021/jp804504g Supporting Info

Regioselectivity in Azahydro[60]fullerene Derivatives: Application of General-Purpose Reactivity Indicators Flavio F. Contreras-Torres, Vladimir A. Basiuk and Elena V. Basiuk pp 8154–8163 DOI: 10.1021/jp8047967

Pericyclic versus Pseudopericyclic Reactions. What the Laplacian of the Charge Density, 2ρ(r), Has To Say about It? The Case of Cycloaddition Reactions Saturnino Calvo-Losada and J. J. Quirante Snchez pp 8164–8178 DOI: 10.1021/jp711565g Supporting Info

Theoretical Investigation of Perylene Dimers and Excimers and Their Signatures in X-Ray Diffraction Gustavo Fabin Velardez, Henrik T. Lemke, Dag W. Breiby, Martin M. Nielsen, Klaus Braagaard Møller and Niels E. Henriksen pp 8179–8187 DOI: 10.1021/jp8016375

Theoretical Study of HCN+ + C2H2 Reaction Yan Li, Hui-ling Liu, Xu-ri Huang, De-quan Wang, Chia-chung Sun and Au-chin Tang pp 8188–8197 DOI: 10.1021/jp801352z

Intermolecular HH Vibrations of Dihydrogen Bonded Complexes H3EH−···HOR in the Low-Frequency Region: Theory and IR Spectra Oleg A. Filippov, Victoria N. Tsupreva, Lina M. Epstein, Agusti Lledos and Elena S. Shubina pp 8198–8204 DOI: 10.1021/jp804303j Supporting Info

Issue 36

A Linear Energy Relationship between Activation Energy and Absolute Hardness: A Case Study with the O(3P) Atom-Addition Reactions to Polyaromatic Hydrocarbons Juan F. Orrego, Thanh N. Truong and Fanor Mondragn pp 8205–8207 DOI: 10.1021/jp805012f Supporting Info

High-Resolution Microwave Spectroscopic and ab initio Studies of Propanoic Acid and Its Hydrates Bin Ouyang and Brian J. Howard pp 8208–8214 DOI: 10.1021/jp802422b Supporting Info

Complex Dynamics at Conical Intersections: Vibronic Spectra and Ultrafast Decay of Electronically Excited Trifluoroacetonitrile Radical Cation T. Mondal and S. Mahapatra pp 8215–8225 DOI: 10.1021/jp801138a Supporting Info

Size- and Shape-Dependent Polarizabilities of Sandwich and Rice-Ball ConBzm Clusters from Density Functional Theory Jinlan Wang, Liyan Zhu, Xiuyun Zhang and Mingli Yang pp 8226–8230 DOI: 10.1021/jp803204z

Femtosecond Dynamics of Piroxicam Structures in Solutions Michał Gil and Abderrazzak Douhal pp 8231–8237 DOI: 10.1021/jp803457e Supporting Info

Intramolecular Charge Transfer with the Planarized 4-Cyanofluorazene and Its Flexible Counterpart 4-Cyano-N-phenylpyrrole. Picosecond Fluorescence Decays and Femtosecond Excited-State Absorption Sergey I. Druzhinin, Sergey A. Kovalenko, Tamara A. Senyushkina, Attila Demeter, Reinhard Machinek, Mathias Noltemeyer and Klaas A. Zachariasse pp 8238–8253 DOI: 10.1021/jp8037413 Supporting Info

Mechanism of Ir(ppy)2(N^N)+ (N^N = 2-Phenyl-1H-imidazo[4,5-f][1,10]phenanthroline) Sensor for F−, CF3COOH, and CH3COO−: Density Functional Theory and Time-Dependent Density Functional Theory Studies Tao Liu, Hong-Xing Zhang, Xin Zhou, Qing-Chuan Zheng, Bao-Hui Xia and Qing-Jiang Pan pp 8254–8262 DOI: 10.1021/jp803996y

Ion-Pair Dissociation Dynamics of Cl2: Adiabatic State Correlation Chang Zhou, Yusong Hao and Yuxiang Mo pp 8263–8272 DOI: 10.1021/jp804272w

Photophysics and Deactivation Pathways of Thymine Gunther Zechmann and Mario Barbatti pp 8273–8279 DOI: 10.1021/jp804309x Supporting Info

The Infrared Spectrum of Solid l-Alanine: Influence of pH-Induced Structural Changes Ana R. Garcia, Ricardo Brito de Barros, Joo P Loureno and Laura M. Ilharco pp 8280–8287 DOI: 10.1021/jp802170n

Raman Spectroscopy of the Mixtures (x)1-Butyl-1-methylpyrrolidinium Chloride-(1 − x)TaCl5 in Solid and Molten States Olga B. Babushkina, Silvia Ekres and Gerhard E. Nauer pp 8288–8294 DOI: 10.1021/jp8026176

Disproportionation Pathways of Aqueous Hyponitrite Radicals (HN2O2•/N2O2•−) Gregory A. Poskrebyshev, Vladimir Shafirovich and Sergei V. Lymar pp 8295–8302 DOI: 10.1021/jp803230c Supporting Info

Hydrogen Nuclear Spin Relaxation in Hydrogen−Ice Clathrate Lasitha Senadheera and Mark S. Conradi pp 8303–8309 DOI: 10.1021/jp802858j

Photophysical Studies of the Trans to Cis Isomerization of the Push−Pull Molecule: 1-(Pyridin-4-yl)-2-(N-methylpyrrol-2-yl)ethene (mepepy) Audrey Mokdad, Jonathan L. Belof, Sung Wook Yi, Stephen E. Shuler, Mark L. McLaughlin, Brian Space and Randy W. Larsen pp 8310–8315 DOI: 10.1021/jp803268r

New Insight into Photochemistry of Ferrioxalate Ivan P. Pozdnyakov, Oksana V. Kel, Victor F. Plyusnin, Vjacheslav P. Grivin and Nikolai M. Bazhin pp 8316–8322 DOI: 10.1021/jp8040583

Spectroscopy and Femtosecond Dynamics of Excited-State Proton Transfer Induced Charge Transfer Reaction Cheng-Chih Hsieh, Yi-Ming Cheng, Chia-Jung Hsu, Kew-Yu Chen and Pi-Tai Chou pp 8323–8332 DOI: 10.1021/jp804216u

Molecular Dynamics and NMR Analysis of the Configurational 13C Assignment of Epimeric 22,23-Epoxides of Stigmasterol Reynier Suardaz, Mitcheell Maestre, Ernesto Surez, Yamilet Bernardo, Esther Alonso-Becerra and Carlos Prez pp 8333–8336 DOI: 10.1021/jp804570g

Contribution of Carbonyl Photochemistry to Aging of Atmospheric Secondary Organic Aerosol Stephen A. Mang, Dana K. Henricksen, Adam P. Bateman, Mads P. Sulbaek Andersen, Donald R. Blake and Sergey A. Nizkorodov pp 8337–8344 DOI: 10.1021/jp804376c

Organosulfate Formation in Biogenic Secondary Organic Aerosol Jason D. Surratt, Yadian Gmez-Gonzlez, Arthur W. H. Chan, Reinhilde Vermeylen, Mona Shahgholi, Tadeusz E. Kleindienst, Edward O. Edney, John H. Offenberg, Michael Lewandowski, Mohammed Jaoui, Willy Maenhaut, Magda Claeys, Richard C. Flagan and John H. Seinfeld pp 8345–8378 DOI: 10.1021/jp802310p Supporting Info

A Combined Spectroscopic and Theoretical Study of Dibutyltin Diacetate and Dilaurate in Supercritical CO2 Benjamin Renault, Eric Cloutet, Henri Cramail, Yacine Hannachi and Thierry Tassaing pp 8379–8386 DOI: 10.1021/jp8004822

Theoretical Studies of Blue-Emitting Iridium Complexes with Different Ancillary Ligands Xin Gu, Teng Fei, Houyu Zhang, Hai Xu, Bing Yang, Yuguang Ma and Xiaodong Liu pp 8387–8393 DOI: 10.1021/jp8026429

Photochemistry of Protonated Nitrosamine: Chemical Inertia of NH2NOH+ Versus Reactivity of NH3NO+ Daniel Pelez, Juan F. Arenas, Juan C. Otero, Francisco J. vila and Juan Soto pp 8394–8402 DOI: 10.1021/jp803252h

A Combined High-Resolution X-ray Powder Diffraction, Computational, and XPS Study of the Local Structure of Extra-Framework Copper Ions in Over-Exchanged Cu-MCM22 Zeolite Marco Milanesio, Gianluca Croce, Davide Viterbo, Heloise O. Pastore, Artur J. dos Santos Mascarenhas, Erica C. de Oliveira Munsignatti and Laura Meda pp 8403–8410 DOI: 10.1021/jp803619r Supporting Info

One-Electron Oxidation of 2′-Deoxyadenosine-5′-phosphate: Comparisons of Theoretical Calculations with Experimental Values David M. Close pp 8411–8417 DOI: 10.1021/jp804243k

Magnetic Interactions in Two Heterobridged Dinuclear Copper(II) Complexes: Orbital Complementarity or Countercomplementarity? Li-Li Wang, You-Min Sun, Zhong-Nan Qi and Cheng-Bu Liu pp 8418–8422 DOI: 10.1021/jp8044252

Theoretical Study on Second Hyperpolarizabilities of Singlet Diradical Square Planar Nickel Complexes Involving o-Semiquinonato Type Ligands Hitoshi Fukui, Ryohei Kishi, Takuya Minami, Hiroshi Nagai, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benot Champagne, Edith Botek and Masayoshi Nakano pp 8423–8429 DOI: 10.1021/jp804400s Supporting Info

Validation of Dispersion-Corrected Density Functional Theory Approaches for Ionic Liquid Systems Stefan Zahn and Barbara Kirchner pp 8430–8435 DOI: 10.1021/jp805306u

Vibrational Contributions to Indirect Spin−Spin Coupling Constants Calculated via Variational Anharmonic Approaches Mikkel B. Hansen, Jacob Kongsted, Daniele Toffoli and Ove Christiansen pp 8436–8445 DOI: 10.1021/jp804306s Supporting Info

A Computational Characterization of Boron−Oxygen Multiple Bonding in HNCH−CHCH−NH−BO Joseph D. Larkin, Krishna L. Bhat, George D. Markham, Tony D. James, Bernard R. Brooks and Charles W. Bock pp 8446–8454 DOI: 10.1021/jp800125p Supporting Info

A Study of the Hydrogen Abstraction Reactions of C2H Radical with CH3CN, C2H5CN, and C3H7CN by Dual-Level Generalized Transition State Theory Zeng-Xia Zhao, Jing-Yao Liu, Li Wang, Hong-Xing Zhang, Chun-Yuan Hou and Chia-Chung Sun pp 8455–8463 DOI: 10.1021/jp804010t Supporting Info

Conformational Changes in Cryptophane Having C1-Symmetry Studied by Vibrational Circular Dichroism Thierry Brotin, Dominique Cavagnat and Thierry Buffeteau pp 8464–8470 DOI: 10.1021/jp804450w Supporting Info

The HSSS Radical and the HSSS− Anion Giulia de Petris, Antonella Cartoni, Marzio Rosi and Anna Troiani pp 8471–8477 DOI: 10.1021/jp8055637 Supporting Info

Issue 37

Investigations of Silicon−Nitrogen Hydrides from Reaction of Nitrogen Atoms with Silane: Experiments and Calculations Wei-Kan Chen, I-Chung Lu, Chanchal Chaudhuri, Wen-Jian Huang and Shih-Huang Lee pp 8479–8486 DOI: 10.1021/jp804435y

The Key Role of Solvation Dynamics in Intramolecular Electron Transfer: Time-Resolved Photophysics of Crystal Violet Lactone Uli Schmidhammer, Uwe Megerle, Stefan Lochbrunner, Eberhard Riedle and Jerzy Karpiuk pp 8487–8496 DOI: 10.1021/jp800863u

Detailed Dynamics of the Nonradiative Deactivation of Adenine: A Semiclassical Dynamics Study Yibo Lei, Shuai Yuan, Yusheng Dou, Yubin Wang and Zhenyi Wen pp 8497–8504 DOI: 10.1021/jp802483b

Direct Observation of Photoinduced Bent Nitrosyl Excited-State Complexes Karma R. Sawyer, Ryan P. Steele, Elizabeth A. Glascoe, James F. Cahoon, Jacob P. Schlegel, Martin Head-Gordon and Charles B. Harris pp 8505–8514 DOI: 10.1021/jp802705w Supporting Info

Indium Phthalocyanines with Different Axial Ligands: A Study of the Influence of the Structure on the Photophysics and Optical Limiting Properties Danilo Dini, Mario J. F. Calvete, Michael Hanack and Moreno Meneghetti pp 8515–8522 DOI: 10.1021/jp802960s

CO Coordination at XNi4 Clusters with Impurities X = H, C, O. A Density Functional Study Petko St. Petkov, Georgi N. Vayssilov, Sven Krüger and Notker Rösch pp 8523–8528 DOI: 10.1021/jp803348v

Electrogenerated Chemiluminescence of 9,10-Diphenylanthracene, Rubrene, and Anthracene in Fluorinated Aromatic Solvents David J. Vinyard, Shujun Su and Mark M. Richter pp 8529–8533 DOI: 10.1021/jp804418f Supporting Info

Theoretical Study on the Intracluster Elimination Channels for Mg+(CH3OH), Ca+(CH3OH), Mg+(NH3), and Ca+(NH3) Ka Wai Chan, Yang Wu and Zhi-Feng Liu pp 8534–8541 DOI: 10.1021/jp804155t

Solvation Effects on the Intracluster Elimination Channels in M+(L)n, where M+ = Mg+ and Ca+, L = CH3OH, and NH3, and n = 2−6 Ka Wai Chan, Yang Wu and Zhi-Feng Liu pp 8542–8550 DOI: 10.1021/jp804156f

Infrared Spectroscopy of [XFeC24H12]+ (X = C5H5, C5(CH3)5) Complexes in the Gas Phase: Experimental and Computational Studies of Astrophysical Interest Aude Simon and Christine Joblin, Nick Polfer and Jos Oomens pp 8551–8560 DOI: 10.1021/jp801517q

An Experimental and Theoretical Study of NSCl Decomposition in the Presence of Trace Amounts of Water Zhen Guo, Cunyuan Zhao, David Lee Phillips, Evan G. Robertson and Don McNaughton pp 8561–8568 DOI: 10.1021/jp802445r Supporting Info

Kinetics and Mechanism of Oxidation of N, N′-Dimethylaminoiminomethanesulfinic Acid by Acidic Bromate Adenike A. Otoikhian and Reuben H. Simoyi pp 8569–8577 DOI: 10.1021/jp8025013

Alkali Metal Ion Binding to Glutamine and Glutamine Derivatives Investigated by Infrared Action Spectroscopy and Theory Matthew F. Bush, Jos Oomens, Richard J. Saykally and Evan R. Williams pp 8578–8584 DOI: 10.1021/jp803121w Supporting Info

Formation of an Ion-Pair Molecule with a Single NH+···Cl− Hydrogen Bond: Raman Spectra of 1,1,3,3-Tetramethylguanidinium Chloride in the Solid State, in Solution, and in the Vapor Phase Rolf W. Berg, Anders Riisager and Rasmus Fehrmann pp 8585–8592 DOI: 10.1021/jp803597j Supporting Info

FTIR and Ab Initio Investigations of the MTBE−Water Complex Zhuangjie Li and Sumitpal Singh pp 8593–8599 DOI: 10.1021/jp804246b

Kinetics of the Reaction between Nitroxide and Thiyl Radicals: Nitroxides as Antioxidants in the Presence of Thiols Sara Goldstein, Amram Samuni and Gabor Merenyi pp 8600–8605 DOI: 10.1021/jp804743g

Noble-Gas-Induced Disproportionation Reactions: Facile Superoxo-to-Peroxo Conversion on Chromium Dioxide Yanying Zhao, Jing Su, Yu Gong, Jun Li and Mingfei Zhou pp 8606–8611 DOI: 10.1021/jp804995d

Hindered Rotation of the Silyl Group in Liquid-Phase NMR Spectra of 9-Silyltriptycene Derivatives: A Comparison with the Methyl Analogues Tomasz Ratajczyk, Igor Czerski and Sławomir Szymaski pp 8612–8616 DOI: 10.1021/jp8053394

Enhanced Intersystem Crossing via a High Energy Charge Transfer State in a Perylenediimide−Perylenemonoimide Dyad Dirk Veldman, Stphanie M. A. Chopin, Stefan C. J. Meskers and Ren A. J. Janssen pp 8617–8632 DOI: 10.1021/jp805949r Supporting Info

Comparison of Quantitative Conformer Analyses by Nuclear Magnetic Resonance and Raman Optical Activity Spectra for Model Dipeptides Milo Budnsk, Petr Danek, Lucie Bednrov, Josef Kapitn, Vladimr Baumruk and Petr Bou pp 8633–8640 DOI: 10.1021/jp806181q Supporting Info

Peculiarity in the Electronic Structure of Cu(II) Complex Ferromagnetically Coupled with Bisimino Nitroxides Tadaaki Ikoma, Hiroki Oshio, Masashi Yamamoto, Yasunori Ohba and Masayuki Nihei pp 8641–8648 DOI: 10.1021/jp802810s Supporting Info

Singlet−Triplet Energy Splitting and Excited States of Phenylnitrene Michael Winkler pp 8649–8653 DOI: 10.1021/jp802547c

Reactant Stationary Approximation in Enzyme Kinetics Sonya M. Hanson and Santiago Schnell pp 8654–8658 DOI: 10.1021/jp8026226

Prochiral and Chiral Resolution in 2H NMR Spectra: Solutes in Stretched and Compressed Gelatin Gels Christoph Naumann and Philip W. Kuchel pp 8659–8664 DOI: 10.1021/jp802982t Supporting Info

The Addition Reaction between Silylene and Ethyne: Further Isotope Studies, Pressure Dependence Studies, and Quantum Chemical Calculations Rosa Becerra, J. Pat Cannady, Guy Dormer and Robin Walsh pp 8665–8677 DOI: 10.1021/jp803391g Supporting Info

Radicals Produced by γ-Irradiation of Hyperquenched Glassy Water Containing 2′-Deoxyguanosine-5′-monophosphate Justyna Staluszka, Malgorzata Steblecka, Ewa Szajdzinska-Pietek, Ingrid Kohl, Christoph G. Salzmann, Andreas Hallbrucker and Erwin Mayer pp 8678–8685 DOI: 10.1021/jp8037544

Electronic Spectra of the MgC4H and MgC6H Radicals Egor Chasovskikh, Evan B. Jochnowitz and John P. Maier pp 8686–8689 DOI: 10.1021/jp803969a

Matrix Infrared Spectroscopic and Theoretical Studies on the Reactions of Early Lanthanoid Atoms with Nitrous Oxide in Excess Argon Ling Jiang and Qiang Xu pp 8690–8696 DOI: 10.1021/jp804326g

Electroabsorption Spectra of Quadrupolar and Octupolar Dyes in Solution: Beyond the Liptay Formulation Cristina Sissa, Francesca Terenziani and Anna Painelli pp 8697–8705 DOI: 10.1021/jp804739k

The Binding Behavior of Cyclodextrins toward a Nitroxide Spin Probe in the Presence of Different Alcohols As Studied by EPR Paola Franchi, Gian Franco Pedulli and Marco Lucarini pp 8706–8714 DOI: 10.1021/jp8051642 Supporting Info

The Effect of NaOH on the Liquid-Phase Hydrodechlorination of Dioxins over Pd/γ-Al2O3 Martha I. Cobo, Juan A. Conesa and Consuelo Montes de Correa pp 8715–8722 DOI: 10.1021/jp802570t

Kinetics and Products of the Gas-Phase Reactions of Divinyl Sulfoxide with OH and NO3 Radicals and O3 Sara M. Aschmann, Ernesto C. Tuazon, William D. Long and Roger Atkinson pp 8723–8730 DOI: 10.1021/jp803223e

UV Absorption Cross-Sections of a Series of Dimethylbenzaldehydes G. El Dib, A. Chakir and A. Mellouki pp 8731–8736 DOI: 10.1021/jp803874e

Electronic Structure, Molecular Interaction, and Stability of the CH4−nH2O Complex, for n = 1−21 Graciela Bravo-Prez, Armando Cruz-Torres and Ascencin Romero-Martnez pp 8737–8751 DOI: 10.1021/jp7106268 Supporting Info

Computational Study on Nonenzymatic Peptide Bond Cleavage at Asparagine and Aspartic Acid Saron Catak, Grald Monard, Viktorya Aviyente and Manuel F. Ruiz-Lpez pp 8752–8761 DOI: 10.1021/jp8015497 Supporting Info

Evaluation of Incremental Correlation Energies for Open-Shell Systems: Application to the Intermediates of the 4-Exo Cyclization, Arduengo Carbenes and an Anionic Water Cluster Joachim Friedrich, Michael Hanrath and Michael Dolg pp 8762–8766 DOI: 10.1021/jp8028006 Supporting Info

Theoretical NMR Spectroscopic Analysis of the Intramolecular Proton Transfer Mechanism in ortho-Hydroxyaryl (Un-)Substitued Schiff Bases Natalia Zarycz and Gustavo A. Aucar pp 8767–8774 DOI: 10.1021/jp802894f

Substituent Effects on Singlet−Triplet Gaps and Mechanisms of 1,2-Rearrangements of 1,3-Oxazol-2-ylidenes to 1,3-Oxazoles Fillmore Freeman, Desirae J. Lau, Atitkumar R. Patel, Paulo R. Pavia and Justin D. Willey pp 8775–8784 DOI: 10.1021/jp8030286 Supporting Info

Stereoelectronic Interaction and Their Effects on Conformational Preference for 2-Substituted Methylenecyclohexane: An Experimental and Theoretical Investigation Pedro R. Anizelli, Janaina D. Vilcachagua, lvaro Cunha Neto and Cludio F. Tormena pp 8785–8789 DOI: 10.1021/jp8048636

Anion−Anion Assembly in Crystal of Sodium Nitroprusside Yulia V. Nelyubina, Konstantin A. Lyssenko, Vitalii Yu. Kotov and Mikhail Yu. Antipin pp 8790–8796 DOI: 10.1021/jp803394f Supporting Info

Probing Intramolecular Interactions in Arylselenides Using a Property Descriptor Based Approach Dipankar Roy, Chandan Patel, Joel F. Liebman and Raghavan B. Sunoj pp 8797–8803 DOI: 10.1021/jp8041395 Supporting Info

Modeling Photoabsorption of the asFP595 Chromophore Ksenia B. Bravaya, Anastasia V. Bochenkova, Alexander A. Granovsky, Alexander P. Savitsky and Alexander V. Nemukhin pp 8804–8810 DOI: 10.1021/jp804183w Supporting Info

Experimental Bond Critical Point and Local Energy Density Properties Determined for Mn−O, Fe−O, and Co−O Bonded Interactions for Tephroite, Mn2SiO4, Fayalite, Fe2SiO4, and Co2SiO4 Olivine and Selected Organic Metal Complexes: Comparison with Properties Calculated for Non-Transition and Transition Metal M−O Bonded Interactions for Silicates and Oxides G. V. Gibbs, R. T. Downs, D. F. Cox, K. M. Rosso, N. L. Ross, A. Kirfel, T. Lippmann, W. Morgenroth and T. D. Crawford pp 8811–8823 DOI: 10.1021/jp804280j

Theoretical Study on the Phenyl Torsional Potentials of trans-Diphenyldiphosphene Yoshiaki Amatatsu pp 8824–8828 DOI: 10.1021/jp8043972

MNDO Parameters for the Prediction of 19F NMR Chemical Shifts in Biologically Relevant Compounds Duane E. Williams, Martin B. Peters, Bing Wang and Kenneth M. Merz, Jr. pp 8829–8838 DOI: 10.1021/jp801649f

Extracting Covalent and Ionic Structures from Usual Delocalized Wave Functions: The Electron-Expansion Methodology P. Papanikolaou and P. Karafiloglou pp 8839–8848 DOI: 10.1021/jp8039725

Polarizable Continuum Model Study on the Solvent Effect of Polymer Matrix in Poly(ethylene oxide)-Based Solid Electrolyte Andrzej Eilmes and Piotr Kubisiak pp 8849–8857 DOI: 10.1021/jp8021166 Supporting Info

Theoretical Study of Gallium Nitride Molecules, GaN2 and GaN4. Demeter Tzeli, Giannoula Theodorakopoulos and Ioannis D. Petsalakis pp 8858–8867 DOI: 10.1021/jp8019396 Supporting Info

Investigation of a Size-Selective Single Hafnium-Encapsulated Germanium Cage Jin Wang, Xing Chen and Jin Huai Liu pp 8868–8876 DOI: 10.1021/jp804433d

Theoretical Mechanism Study of UF6 Hydrolysis in the Gas Phase Shao-Wen Hu, Xiang-Yun Wang, Tai-Wei Chu and Xin-Qi Liu pp 8877–8883 DOI: 10.1021/jp804797a

Comment on “Beyond the Benzene Dimer: An Investigation of the Additivity of π−π Interactions” Rafał Podeszwa pp 8884–8885 DOI: 10.1021/jp803071f

Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts Kimberly Chenoweth, Adri C. T. van Duin, Petter Persson, Mu-Jeng Cheng, Jonas Oxgaard and William A. Goddard, III p 8886 DOI: 10.1021/jp806988b

Issue 38

Energetics and Dynamics of Molecules, Solids and Surfaces Carlton A. Taft p 8887 DOI: 10.1021/jp806869u

Influence of Plasticizer Type on the Properties of Polymer Electrolytes Based on Chitosan Agnieszka Pawlicka, Marins Danczuk, Wladystaw Wieczorek and Ewa Zygadło-Monikowska pp 8888–8895 DOI: 10.1021/jp801573h

Adiabatic Corrections to Density Functional Theory Energies and Wave Functions Jos R. Mohallem, Thiago de O. Coura, Leonardo G. Diniz, Gustavo de Castro, Denise Assafro and Thomas Heine pp 8896–8901 DOI: 10.1021/jp800732a

Molecular Dynamics, Density Functional, ADMET Predictions, Virtual Screening, and Molecular Interaction Field Studies for Identification and Evaluation of Novel Potential CDK2 Inhibitors In Cancer Therapy Vinicius Barreto da Silva, Daniel Fbio Kawano, Adriane da Silveira Gomes, Ivone Carvalho, Carlton Anthony Taft and Carlos Henrique Tomich de Paula da Silva pp 8902–8910 DOI: 10.1021/jp8011969

Density Functional Calculations of Pd Nanoparticles Using a Plane-Wave Method Francesc Vies, Francesc Illas and Konstantin M. Neyman pp 8911–8915 DOI: 10.1021/jp8014854

Theoretical Study on the Nitration of Methane by Acyl Nitrate Catalyzed by H-ZSM5 Zeolite Alexander Martins Silva and Marco Antonio Chaer Nascimento pp 8916–8919 DOI: 10.1021/jp801592w

Different Origins of Green-Light Photoluminescence Emission in Structurally Ordered and Disordered Powders of Calcium Molybdate Valria M. Longo, Alberthmeiry T. de Figueiredo, Adaci B. Campos, Jose W. M. Espinosa, Antnio C. Hernandes, C. A. Taft, Julio R. Sambrano, Jos A. Varela and Elson Longo pp 8920–8928 DOI: 10.1021/jp801587w

Density Functional Theory Study of the Adsorption of Formaldehyde on Pd4 and on Pd4/γ-Al2O3 Clusters Jos Walkimar de M. Carneiro and Maurcio T. de M. Cruz pp 8929–8937 DOI: 10.1021/jp801591z

Photoluminescence of Barium Titanate and Barium Zirconate in Multilayer Disordered Thin Films at Room temperature M. L. Moreira, M. F. C. Gurgel, G. P. Mambrini, E. R. Leite, P. S. Pizani, J. A. Varela and E. Longo pp 8938–8942 DOI: 10.1021/jp801610y

Density Functional Theory Study on the Structural and Electronic Properties of Low Index Rutile Surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 Composite Systems A. Beltrn, J. Andrs, J. R. Sambrano and E. Longo pp 8943–8952 DOI: 10.1021/jp801604n

Influence of Structural Disorder on the Photoluminescence Emission of PZT Powders E. Longo, A. T. de Figueiredo, M. S. Silva, V. M. Longo, V. R. Mastelaro, N. D. Vieira, M. Cilense, R. W. A. Franco and J. A. Varela pp 8953–8957 DOI: 10.1021/jp801607m

Electronic and Structural Properties of the (100) and (110) ZnO Surfaces N. L. Marana, V. M. Longo, E. Longo, J. B. L. Martins and J. R. Sambrano pp 8958–8963 DOI: 10.1021/jp801718x

Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C−H Bond Dissociation of Acetylene Dominik Domin, Benot Brada and William A. Lester Jr. pp 8964–8969 DOI: 10.1021/jp8020062 Supporting Info

Toward an Understanding of Intermediate- and Short-Range Defects in ZnO Single Crystals. A Combined Experimental and Theoretical Study R. C. Lima, L. R. Macario, J. W. M. Espinosa, V. M. Longo, R. Erlo, N. L. Marana, J. R. Sambrano, M. L. dos Santos, A. P. Moura, P. S. Pizani, J. Andrs, E. Longo and J. A. Varela pp 8970–8978 DOI: 10.1021/jp8022474

A CASSCF and CASPT2 Study on the Excited States of s-trans-Formaldazine Cheng Luo, Xue-mei Duan, Jing-yao Liu and Ze-sheng Li pp 8979–8985 DOI: 10.1021/jp805081h

Photophysics of Soret-Excited Tetrapyrroles in Solution. II. Effects of Perdeuteration, Substituent Nature and Position, and Macrocycle Structure and Conformation in Zinc(II) Porphyrins Xia Liu, Umakanta Tripathy, Sheshanath V. Bhosale, Steven J. Langford and Ronald P. Steer pp 8986–8998 DOI: 10.1021/jp804792x Supporting Info

Reaction of Iminopropadienones with Amines: Mechanistic Explanations of Zwitterionic Intermediate, Ketene and Ketenimine Formation Rainer Koch, Justin J. Finnerty, Torsten Bruhn, Fabien Borget and Curt Wentrup pp 8999–9004 DOI: 10.1021/jp803352m Supporting Info

An LX-10 Kinetic Model Calibrated Using Simulations of Multiple Small-Scale Thermal Safety Tests Aaron P. Wemhoff, William M. Howard, Alan K. Burnham and Albert L. Nichols, III pp 9005–9011 DOI: 10.1021/jp804190r

Selected Ion Flow Tube Study of the Ion−Molecule Reactions of Monochloroethene, Trichloroethene, and Tetrachloroethene Victor A. Mikhailov, Michael A. Parkes, Matthew J. Simpson, Richard P. Tuckett and Chris A. Mayhew pp 9012–9022 DOI: 10.1021/jp804443v

Density Functional Study of Intradimer Proton Transfers in Hydrated Adenine Dimer Ions, A2+(H2O)n (n = 0−2) Hye Sun Park, Sang Hwan Nam, Jae Kyu Song, Seung Min Park and Seol Ryu pp 9023–9030 DOI: 10.1021/jp801238b Supporting Info

A Density Functional Theory Study of the Benzene−Water Complex Shen Li, Valentino R. Cooper, T. Thonhauser, Aaron Puzder and David C. Langreth pp 9031–9036 DOI: 10.1021/jp801693p

Donator Acceptor Map for Carotenoids, Melatonin and Vitamins Ana Martnez, Miguel A. Rodrguez-Girons, Andrs Barbosa and Miguel Costas pp 9037–9042 DOI: 10.1021/jp803218e

Parameters For Excess Electron Transfer in DNA. Estimation Using Unoccupied Kohn−Sham Orbitals and TD DFT Martn Flix and Alexander A. Voityuk pp 9043–9049 DOI: 10.1021/jp803636x Supporting Info

A Combined Experimental and Theoretical Charge Density Study of the Chemical Bonding and Magnetism in 3-Amino-propanolato Cu(II) Complexes Containing Weakly Coordinated Anions Louis J. Farrugia, Derek S. Middlemiss, Reijo Sillanp and Petri Seppl pp 9050–9067 DOI: 10.1021/jp804865j Supporting Info

A Density Functional Theory Study of Rhodium-Catalyzed Hetero-[5+2]-cycloaddition of Cyclopropyl Imine Derivatives and Alkynes M. Merced Montero-Campillo, Enrique M. Cabaleiro-Lago and Jess Rodrguez-Otero pp 9068–9074 DOI: 10.1021/jp803785e Supporting Info

Molecular Structures of Chloro(phthalocyaninato)-aluminum(III) and -gallium(III) as Determined by Gas Electron Diffraction and Quantum Chemical Calculations: Quantum Chemical Calculations on Fluoro(phthalocyaninato)-aluminum(III) and -gallium(III), Chloro(tetrakis(1,2,5-thiadiazole)porphyrazinato)-aluminum(III) and -gallium(III) and Comparison with their X-ray Structures Tatyana Strenalyuk, Svein Samdal and Hans Vidar Volden pp 9075–9082 DOI: 10.1021/jp804105d Supporting Info

Benchmark Dyson Orbital Study of the Ionization Spectrum and Electron Momentum Distributions of Ethanol in Conformational Equilibrium Filippo Morini, Balázs Hajgat and Michael S. Deleuze, Chuan G. Ning and Jing K. Deng pp 9083–9096 DOI: 10.1021/jp804284p

Theoretical Characterization of a Typical Hole/Exciton-Blocking Material Bathocuproine and Its Analogues Hongze Gao, Chunsheng Qin, Houyu Zhang, Shuixing Wu, Zhong-Min Su and Yue Wang pp 9097–9103 DOI: 10.1021/jp804308e Supporting Info

Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model Vyacheslav S. Bryantsev, Mamadou S. Diallo, Adri C. T. van Duin and William A. Goddard III pp 9104–9112 DOI: 10.1021/jp804373p Supporting Info

Zero-Point Fluctuations in Naphthalene and Their Effect on Charge Transport Parameters Joe J. Kwiatkowski, Jarvist M. Frost, James Kirkpatrick and Jenny Nelson pp 9113–9117 DOI: 10.1021/jp8045406 Supporting Info

Changes in the Isotropic Shielding of the 17O Nucleus upon Torsion in Terminal Oxygen Systems: A Computational Study on Their Origin Heidi M. Muchall pp 9118–9127 DOI: 10.1021/jp804670h

Favoring Heterotrimeric Boroxine Formation Using an Internal Lewis Base: A Computational Study Jeremy Kua and Charles R. Gyselbrecht pp 9128–9133 DOI: 10.1021/jp8047983

Accurate Determination of the Structure of Cyclooctatetraene by Femtosecond Rotational Coherence Spectroscopy and ab Initio Calculations Dominique S. Kummli, Simon Lobsiger, Hans-Martin Frey and Samuel Leutwyler, John F. Stanton pp 9134–9143 DOI: 10.1021/jp803523y

Thermochemical Properties and Group Values for Nitrogen-Containing Molecules Robert W. Ashcraft and William H. Green pp 9144–9152 DOI: 10.1021/jp803759m Supporting Info

Quantitative Scale for the Extent of Conjugation of Carbonyl Groups: “Carbonylicity” Percentage as a Chemical Driving Force Zoltn Mucsi, Gregory A. Chass, Bla Viskolcz and Imre G. Csizmadia pp 9153–9165 DOI: 10.1021/jp8048586 Supporting Info

Issue 39

Introductory Tribute to Stephen R. Leone Craig A. Taatjes, David L. Osborn, David J. Nesbitt and Timothy S. Zwier pp 9167–9168 DOI: 10.1021/jp806294c

Autobiography of Stephen R. Leone Stephen R. Leone pp 9169–9176 DOI: 10.1021/jp8062564

Colleagues of Stephen R. Leone pp 9177–9178 DOI: 10.1021/jp806259y

Publications of Stephen R. Leone pp 9179–9191 DOI: 10.1021/jp806258n

Site-Dependent Spectral Shifts in Core-to-π* Excitations of Pyridine Clusters I. L. Bradeanu and N. Kosugi, R. Flesch and E. Rhl pp 9192–9199 DOI: 10.1021/jp802068h

Direct Observation of Microscopic Solvation at the Surface of Clusters by Ultrafast Photoelectron Imaging Lionel Poisson, Eric Gloaguen, Jean-Michel Mestdagh, Benot Soep, Alejandro Gonzalez and Majed Chergui pp 9200–9210 DOI: 10.1021/jp711259m

CO Gas Sensing by Ultrathin Tin Oxide Films Grown by Atomic Layer Deposition Using Transmission FTIR Spectroscopy X. Du, Y. Du and S. M. George pp 9211–9219 DOI: 10.1021/jp800518v

The Effects of Water Vapor on the CH3O2 Self-Reaction and Reaction with HO2 Alecia M. English and Jaron C. Hansen, Joseph J. Szente and M. Matti Maricq pp 9220–9228 DOI: 10.1021/jp800727a

Kinetics of the OH + ClOOCl and OH + Cl2O Reactions: Experiment and Theory Jaron C. Hansen, Randall R. Friedl and Stanley P. Sander pp 9229–9237 DOI: 10.1021/jp8007706 Supporting Info

Photodissociation of Iron Oxide Cluster Cations K. S. Molek, C. Anfuso-Cleary and M. A. Duncan pp 9238–9247 DOI: 10.1021/jp8009436

State Mixing and Predissociation in the ← Band System of Singlet Methylene Studied by Optical−Optical Double Resonance Zhong Wang, Yangsoo Kim, Gregory E. Hall and Trevor J. Sears pp 9248–9254 DOI: 10.1021/jp801038e

Isomer-Specific Influences on the Composition of Reaction Intermediates in Dimethyl Ether/Propene and Ethanol/Propene Flame Juan Wang, Ulf Struckmeier, Bin Yang, Terrill A. Cool, Patrick Osswald, Katharina Kohse-Hinghaus, Tina Kasper, Nils Hansen and Phillip R. Westmoreland pp 9255–9265 DOI: 10.1021/jp8011188 Supporting Info

Corroboration of Theory for H + D2 → D + HD (v′ = 3, j′ = 0) Reactive Scattering Dynamics Noah T. Goldberg, Jianyang Zhang, Daniel J. Miller and Richard N. Zare pp 9266–9268 DOI: 10.1021/jp801187p

Infrared Action Spectroscopy of the OD Stretch Fundamental and Overtone Transitions of the DOOO Radical Erika L. Derro, Timothy D. Sechler, Craig Murray and Marsha I. Lester pp 9269–9276 DOI: 10.1021/jp801232a

Infrared Vacuum-Ultraviolet Laser Pulsed Field Ionization-Photoelectron Study of CH3Br+(2E3/2) X. Xing, P. Wang, B. Reed, S.-J. Baek and C. Y. Ng pp 9277–9282 DOI: 10.1021/jp8019649

Quantitative (υ, N, Ka) Product State Distributions near the Triplet Threshold for the Reaction H2CO → H + HCO Measured by Rydberg Tagging and Laser-Induced Fluorescence W. Scott Hopkins, Hans-Peter Loock, Brd Cronin, Michael G. D. Nix, Adam L. Devine, Richard N. Dixon, Michael N. R. Ashfold, Hong-Ming Yin, Steven J. Rowling, Alexander Bll and Scott H. Kable pp 9283–9289 DOI: 10.1021/jp8021826

Kinetic Study of Vibrational Energy Transfer from a Wide Range of Vibrational Levels of O2(X3Σg−, v = 6−12) to CF4 Shinji Watanabe, Hidekazu Fujii, Hiroshi Kohguchi, Takayuki Hatano, Ikuo Tokue and Katsuyoshi Yamasaki pp 9290–9295 DOI: 10.1021/jp802201m

Overtone Dissociation of Peroxynitric Acid (HO2NO2): Absorption Cross Sections and Photolysis Products Harald Stark, Steven S. Brown, James B. Burkholder, Mattias Aldener, Veronique Riffault, Tomasz Gierczak and A. R. Ravishankara pp 9296–9303 DOI: 10.1021/jp802259z

Effect of Cd/Te Ratio on the Formation of CdTe Magic-Sized Quantum Dots during Aggregation Pinar Dagtepe and Viktor Chikan pp 9304–9311 DOI: 10.1021/jp802254n

Direct Observation of the Primary and Secondary C−Br Bond Cleavages from the 1,2-Dibromopropane Photodissociation at 234 and 265 nm Using the Velocity Map Ion Imaging Technique Kyoung-Seok Lee, Ki Young Yeon, Kyung-Hoon Jung and Sang Kyu Kim pp 9312–9317 DOI: 10.1021/jp8022666

Marangoni Flow of Ag Nanoparticles from the Fluid−Fluid Interface Donald D. Johnson, Jr., Barry Kang, John L. Vigorita, Alec Amram and Eileen M. Spain pp 9318–9323 DOI: 10.1021/jp802273j Supporting Info

Correlated Angular and Quantum State-Resolved CO2 Scattering Dynamics at the Gas−Liquid Interface Bradford G. Perkins, Jr. and David J. Nesbitt pp 9324–9335 DOI: 10.1021/jp8022887

Absolute Photoionization Cross-Section of the Methyl Radical Craig A. Taatjes, David L. Osborn, Talitha M. Selby and Giovanni Meloni, Haiyan Fan and Stephen T. Pratt pp 9336–9343 DOI: 10.1021/jp8022937

“Roaming” Dynamics in CH3CHO Photodissociation Revealed on a Global Potential Energy Surface Benjamin C. Shepler, Bastiaan J. Braams and Joel M. Bowman pp 9344–9351 DOI: 10.1021/jp802331t

Observation of Correlated Emission Intensity and Polarization Fluctuations in Single CdSe/ZnS Quantum Dots Daniel Montiel and Haw Yang pp 9352–9355 DOI: 10.1021/jp802317a

Photoelectron Imaging of Helium Droplets Doped with Xe and Kr Atoms Chia C. Wang, Oleg Kornilov, Oliver Gessner, Jeong Hyun Kim, Darcy S. Peterka and Daniel M. Neumark pp 9356–9365 DOI: 10.1021/jp802332f

Synchrotron Photoionization Mass Spectrometry Measurements of Kinetics and Product Formation in the Allyl Radical (H2CCHCH2) Self-Reaction Talitha M. Selby, Giovanni Meloni, Fabien Goulay, Stephen R. Leone, Askar Fahr, Craig A. Taatjes and David L. Osborn pp 9366–9373 DOI: 10.1021/jp802330k Supporting Info

Dissociative Ionization of Na2 via Repulsive Rydberg States: Elucidating Femtosecond Dynamics with Nanosecond Lasers Hong Chen and Lutz Hwel pp 9374–9381 DOI: 10.1021/jp802342d

Direct Measurement of the Angular Dependence of the Single-Photon Ionization of Aligned N2 and CO2 Isabell Thomann, Robynne Lock, Vandana Sharma, Etienne Gagnon, Stephen T. Pratt, Henry C. Kapteyn, Margaret M. Murnane and Wen Li pp 9382–9386 DOI: 10.1021/jp8023414

Classical Trajectory Study of the Dynamics of the Reaction of Cl Atoms with Ethane Stuart J. Greaves and Andrew J. Orr-Ewing, Diego Troya pp 9387–9395 DOI: 10.1021/jp802347v

Dynamics of Weak and Strong Collisions: Highly Vibrationally Excited Pyrazine (E = 37900 cm−1) with DCl Juan Du, Liwei Yuan, Shizuka Hsieh, Felix Lin and Amy S. Mullin pp 9396–9404 DOI: 10.1021/jp802421f

Self-Assembly of Brome Mosaic Virus Capsids: Insights from Shorter Time-Scale Experiments Chao Chen, C. Cheng Kao and Bogdan Dragnea pp 9405–9412 DOI: 10.1021/jp802498z Supporting Info

Comparative Thermodynamic Studies of Aqueous Glutaric Acid, Ammonium Sulfate and Sodium Chloride Aerosol at High Humidity Kate L. Hanford, Laura Mitchem, Jonathan P. Reid, Simon L. Clegg, David O. Topping and Gordon B. McFiggans pp 9413–9422 DOI: 10.1021/jp802520d

Roaming Dynamics in Acetone Dissociation Vasiliy Goncharov, Nuradhika Herath and Arthur G. Suits pp 9423–9428 DOI: 10.1021/jp802534r

Reactions over Multiple, Interconnected Potential Wells: Unimolecular and Bimolecular Reactions on a C3H5 Potential James A. Miller and Juan P. Senosiain, Stephen J. Klippenstein and Yuri Georgievskii pp 9429–9438 DOI: 10.1021/jp804510k

Limits of the Plane Wave Approximation in the Measurement of Molecular Properties Zachary B. Walters, Stefano Tonzani and Chris H. Greene pp 9439–9447 DOI: 10.1021/jp8031226

Reaction Dynamics and Vibrational Spectroscopy of CH3D Molecules with Both C−H and C−D Stretches Excited Christopher J. Annesley, Andrew E. Berke and F. Fleming Crim pp 9448–9453 DOI: 10.1021/jp803901p

Spectroscopic Characterization of Structural Isomers of Naphthalene: (E)- and (Z)-Phenylvinylacetylene Ching-Ping Liu, Josh J. Newby, Christian W. Mller, Hsiupu D. Lee and Timothy S. Zwier pp 9454–9466 DOI: 10.1021/jp803254d Supporting Info

Infrared Signatures of HNO3 and NO3− at a Model Aqueous Surface. A Theoretical Study Roberto Bianco, Shuzhi Wang and James T. Hynes pp 9467–9476 DOI: 10.1021/jp802563g Supporting Info

Quantum/Classical Studies of Vibrationally Mediated Photodissociation of Ar·H2O Feng Chen and Anne B. McCoy pp 9477–9482 DOI: 10.1021/jp8027287

IR-REMPI Double Resonance Spectroscopy: The Near-IR Spectrum of NO−Ar Revisited B. Wen, Y. Kim and H. Meyer, J. Kłos and M. H. Alexander pp 9483–9493 DOI: 10.1021/jp802765z

Probing the Dependence of Long-Range, Four-Atom Interactions on Intermolecular Orientation: 2. Molecular Deuterium and Iodine Monochloride Joshua P. Darr, Richard A. Loomis and , Anne B. McCoy pp 9494–9502 DOI: 10.1021/jp802917f

Photoenhanced Uptake of NO2 by Pyrene Solid Films Marcello Brigante, David Cazoir, Barbara D’Anna, Christian George and D. J. Donaldson pp 9503–9508 DOI: 10.1021/jp802324g Supporting Info

Energy Transfer Dynamics in the Presence of Preferential Hydrogen Bonding: Collisions of Highly Vibrationally Excited Pyridine-h5, -d5, and -f5 with Water Qingnan Liu, Daniel K. Havey and Amy S. Mullin pp 9509–9515 DOI: 10.1021/jp802326t Supporting Info

Base-Induced Decomposition of Alkyl Hydroperoxides in the Gas Phase. Part 3. Kinetics and Dynamics in HO− + CH3OOH, C2H5OOH, and tert-C4H9OOH Reactions Shuji Kato, G. Barney Ellison, Veronica M. Bierbaum and Stephen J. Blanksby pp 9516–9525 DOI: 10.1021/jp800702z Supporting Info

Collisional Deactivation of Ba 5d7p 3D1 by Noble Gases John E. Smedley, Sarah K. Coulter, Edward J. Felton and Kayla S. Zomlefer pp 9526–9530 DOI: 10.1021/jp8022327

Direct versus Indirect H Atom Elimination from Photoexcited Phenol Molecules Azhar Iqbal, Lara-Jane Pegg and Vasilios G. Stavros pp 9531–9534 DOI: 10.1021/jp802155b

Spectroscopic and Kinetic Study of the Gas-Phase CH3I−Cl and C2H5I−Cl Adducts V. Dookwah-Roberts, J. M. Nicovich and P. H. Wine pp 9535–9543 DOI: 10.1021/jp800270r

A Kinetic and Spectroscopic Study of the CH3I−Cl and ICH2I−Cl Adducts T. J. Gravestock, M. A. Blitz and D. E. Heard pp 9544–9554 DOI: 10.1021/jp800372c

Vacuum-Ultraviolet (VUV) Photoionization of Small Methanol and Methanol−Water Clusters Oleg Kostko, Leonid Belau, Kevin R. Wilson and Musahid Ahmed pp 9555–9562 DOI: 10.1021/jp8020479

Near-Ultraviolet Photodissociation of Thiophenol Adam L. Devine, Michael G. D. Nix, Richard N. Dixon and Michael N. R. Ashfold pp 9563–9574 DOI: 10.1021/jp802019v

Kinetics and Product Branching Ratios of the Reaction of 1CH2 with H2 and D2 K. L. Gannon, M. A. Blitz, M. J. Pilling and P. W. Seakins, S. J. Klippenstein and L. B. Harding pp 9575–9583 DOI: 10.1021/jp803038s

Direct Determination of the Ionization Energies of PtC, PtO, and PtO2 with VUV Radiation Murat Citir and Ricardo B. Metz, Leonid Belau and Musahid Ahmed pp 9584–9590 DOI: 10.1021/jp8024733 Supporting Info

Rate Coefficients for the Reactions of C2(a3Πu) and C2(X1Σg+) with Various Hydrocarbons (CH4, C2H2, C2H4, C2H6, and C3H8): A Gas-Phase Experimental Study over the Temperature Range 24−300 K Alejandra Pramo, Andr Canosa, Sbastien D. Le Picard and Ian R. Sims pp 9591–9600 DOI: 10.1021/jp8025336

A Guided-Ion Beam Study of the O+(4S) + NH3 System at Hyperthermal Energies Dale J. Levandier, Yu-Hui Chiu and Rainer A. Dressler pp 9601–9606 DOI: 10.1021/jp803120z

Reaction Dynamics on the Formation of 1- and 3-Cyanopropylene in the Crossed Beams Reaction of Ground-State Cyano Radicals (CN) with Propylene (C3H6) and Its Deuterated Isotopologues Xibin Gu, Fangtong Zhang and Ralf I. Kaiser pp 9607–9613 DOI: 10.1021/jp8039059

Issue 40

The A and B Terms of Magnetic Circular Dichroism Revisited Harald Solheim, Kenneth Ruud, Sonia Coriani and Patrick Norman pp 9615–9618 DOI: 10.1021/jp803135x

A Brief Computational Study of Decamethyldizincocene Formation via Diethylzinc and Decamethylzincocene Steven S. Hepperle and Yan Alexander Wang pp 9619–9622 DOI: 10.1021/jp804364j Supporting Info

ClClO2 Is the Most Stable Isomer of Cl2O2. Accurate Coupled Cluster Energetics and Electronic Spectra of Cl2O2 Isomers Myrna H. Matus, Minh T. Nguyen and David A. Dixon, Kirk A. Peterson, Joseph S. Francisco pp 9623–9627 DOI: 10.1021/jp806220r Supporting Info

Nanojets, Electrospray, and Ion Field Evaporation: Molecular Dynamics Simulations and Laboratory Experiments W. D. Luedtke, Uzi Landman, Y.-H. Chiu, D. J. Levandier, R. A. Dressler, S. Sok and M. S. Gordon pp 9628–9649 DOI: 10.1021/jp804585y

On-the-Fly, Electric-Field-Driven, Coupled Electron−Nuclear Dynamics Garth A. Jones, Angela Acocella and Francesco Zerbetto pp 9650–9656 DOI: 10.1021/jp805360v Supporting Info

NMR Studies on Effects of Temperature, Pressure, and Fluorination on Structures and Dynamics of Alcohols in Liquid and Supercritical States Takehiko Tsukahara, Masayuki Harada, Hiroshi Tomiyasu and Yasuhisa Ikeda pp 9657–9664 DOI: 10.1021/jp802508h

Intramolecular Charge-Transfer Dynamics in Covalently Linked Perylene−Dimethylaniline and Cyanoperylene−Dimethylaniline Natalie Banerji, Gonzalo Angulo, Igor Barabanov and Eric Vauthey pp 9665–9674 DOI: 10.1021/jp803621z Supporting Info

Ab Initio QM/MM Molecular Dynamics Study on the Excited-State Hydrogen Transfer of 7-Azaindole in Water Solution Daisuke Kina, Akira Nakayama, Takeshi Noro and Tetsuya Taketsugu, Mark S. Gordon pp 9675–9683 DOI: 10.1021/jp804368p

Spectroscopic Characterization of Phenazinium Dye Aggregates in Water and Acetonitrile Media: Effect of Methyl Substitution on the Aggregation Phenomenon Deboleena Sarkar, Paramita Das, Agnishwar Girigoswami and Nitin Chattopadhyay pp 9684–9691 DOI: 10.1021/jp804593v

Molecular Engineering of Torsional Potentials in Fluorogenic Dyes via Electronic Substituent Effects Volkan Ediz, Jihoon L. Lee, Bruce A. Armitage and David Yaron pp 9692–9701 DOI: 10.1021/jp805546s Supporting Info

Water Complexes of Styrene and 4-Fluorostyrene: A Combined Electronic, Vibrational Spectroscopic and Ab-Initio Investigation Prashant Chandra Singh, Surajit Maity and G. Naresh Patwari pp 9702–9707 DOI: 10.1021/jp801856r

The Selectivity of Charged Phenyl Radicals in Hydrogen Atom Abstraction Reactions with Isopropanol Linhong Jing, Leonard P. Guler, George Pates and Hilkka I. Kenttämaa pp 9708–9715 DOI: 10.1021/jp802257m Supporting Info

High-Resolution Raman Spectroscopy Study of Phonon Modes in LiBH4 and LiBD4 A.-M. Racu and J. Schoenes, Z. Lodziana, A. Borgschulte and A. Zttel pp 9716–9722 DOI: 10.1021/jp803005f

Ion Chemistry of 1H-1,2,3-Triazole. 2. Photoelectron Spectrum of the Iminodiazomethyl Anion and Collision Induced Dissociation of the 1,2,3-Triazolide Ion Takatoshi Ichino, Shuji Kato, Scott W. Wren, Veronica M. Bierbaum and W. Carl Lineberger pp 9723–9730 DOI: 10.1021/jp805023n Supporting Info

Chiral Recognition between α-Hydroxylesters: A Double-Resonance IR/UV Study of the Complexes of Methyl Mandelate with Methyl Glycolate and Methyl Lactate Katia Le Barbu-Debus, Michel Broquier, Ahmed Mahjoub and Anne Zehnacker-Rentien pp 9731–9741 DOI: 10.1021/jp711546p Supporting Info

Reaction of Iminopropadienones with AminesFormation of Zwitterionic Intermediates, Ketenes, and Ketenimines Rakesh Naduvile Veedu, Okanya J. Kokas, Isabelle Couturier-Tamburelli, Rainer Koch, Jean-Pierre Aycard, Fabien Borget and Curt Wentrup pp 9742–9750 DOI: 10.1021/jp803351q Supporting Info

Time-Resolved Detection of the CF3 Photofragment Using Chirped QCL Radiation G. Hancock, S. J. Horrocks, G. A. D. Ritchie, J. H. van Helden and R. J. Walker pp 9751–9757 DOI: 10.1021/jp804849m

Matrix Infrared Spectra and Density Functional Calculations of TiO3 and TiO5 in Solid Argon Yu Gong and Mingfei Zhou pp 9758–9762 DOI: 10.1021/jp805495d

Direct Observation of OH Radicals Ejected from Water Ice Surface in the Photoirradiation of Nitrate Adsorbed on Ice at 100 K Akihiro Yabushita, Daisuke Iida, Tetsuya Hama and Masahiro Kawasaki pp 9763–9766 DOI: 10.1021/jp804622z

Arginine Zwitterion is More Stable than the Canonical Form when Solvated by a Water Molecule Suk Im, Sung-Woo Jang, Sungyul Lee, Yonghoon Lee and Bongsoo Kim pp 9767–9770 DOI: 10.1021/jp801933y Supporting Info

Dipole Orientation and Surface Cluster Size Effects on Chemisorption-Induced Magnetism: A DFT Study of the Interaction of Gold−Thiopolypeptide Luis Puerta, Hctor J. Franco, Juan Murgich, Carlos Gonzalez, Yamil Simn-Manso and Vladimiro Mujica pp 9771–9783 DOI: 10.1021/jp710748h

Prediction of Molecular Properties Including Symmetry from Quantum-Based Molecular Structural Formulas, VIF Joseph D. Alia, Bess Vlaisavljevich, Matthew Abbot, Hallie Warneke and Tyson Mastin pp 9784–9795 DOI: 10.1021/jp7120214

Color-Tuning Mechanism in Firefly Luminescence: Theoretical Studies on Fluorescence of Oxyluciferin in Aqueous Solution Using Time Dependent Density Functional Theory Zhong-wei Li, Ai-min Ren, Jing-fu Guo, Tianxiao Yang, John D. Goddard and Ji-kang Feng pp 9796–9800 DOI: 10.1021/jp8014047 Supporting Info

Temperature-Dependent Single-Crystal Neutron Diffraction Study of the Strong OHN Hydrogen Bond in Pyridinium 2,4-Dinitrobenzoate Irena Majerz and Matthias J. Gutmann pp 9801–9806 DOI: 10.1021/jp800781p

An Ab Initio Quantum Chemical Investigation of 43Ca NMR Interaction Parameters for the Ca2+ Sites in Organic Complexes and in Metalloproteins Alan Wong, Danielle Laurencin, Gang Wu, Ray Dupree and Mark E. Smith pp 9807–9813 DOI: 10.1021/jp801015y

Direct Space Decomposition of ELI-D: Interplay of Charge Density and Pair-Volume Function for Different Bonding Situations Frank R. Wagner, Miroslav Kohout and Yuri Grin pp 9814–9828 DOI: 10.1021/jp8022315

Toward a Better Understanding of the Regioselectivity of the Al(III)−Protocatechuic Acid Complexation Reaction Erwan Andr, Christine Lapouge and Jean-Paul Cornard pp 9829–9834 DOI: 10.1021/jp802362j

Performance of Numerical Basis Set DFT for Aluminum Clusters David J. Henry, Adrian Varano and Irene Yarovsky pp 9835–9844 DOI: 10.1021/jp802389b

Water Cluster Anions Studied by the Long-Range Corrected Density Functional Theory Kiyoshi Yagi, Yuko Okano, Takeshi Sato, Yukio Kawashima, Takao Tsuneda and Kimihiko Hirao pp 9845–9853 DOI: 10.1021/jp802927d Supporting Info

Conformational Simulations of Aqueous Solvated α-Conotoxin GI and Its Single Disulfide Analogues Using a Polarizable Force Field Model Nan Jiang and Jing Ma pp 9854–9867 DOI: 10.1021/jp8029693 Supporting Info

Curl Condition for a Four-State Born−Oppenheimer System Employing the Mathieu Equation Biplab Sarkar and Satrajit Adhikari pp 9868–9885 DOI: 10.1021/jp8029709

Application of the ONIOM-Molecular Dynamics Method to the Organometallic Reaction Cis-(H)2Pt(PR3)2 → H2 + Pt(PR3)2 (R = H, Me, Ph, and t-Bu). An Insight into the Dynamical Environmental Effects Toshiaki Matsubara pp 9886–9894 DOI: 10.1021/jp803070t Supporting Info

H-Bonded Complexes of Aniline with HF/F− and Anilide with HF in Terms of Symmetry-Adapted Perturbation, Atoms in Molecules, and Natural Bond Orbitals Theories Halina Szatyłowicz, Tadeusz M. Krygowski, Jarosław J. Panek and Aneta Jezierska pp 9895–9905 DOI: 10.1021/jp803592v

Tetradehydroadamantane-1,3,5,7-Di- and Tetracations and Their Helium and Hydride Inclusion Complexes: Spherical Aromaticity and Evidence for a Bonding Interaction between Carbon and Helium Gtz Bucher, Felix Khler and Rainer Herges pp 9906–9910 DOI: 10.1021/jp803594w Supporting Info

Binding Energies and 19F Nuclear Magnetic Deshielding in Paramagnetic Halogen-Bonded Complexes of TEMPO with Haloperfluorocarbons Carlo Cavallotti, Pierangelo Metrangolo, Franck Meyer, Francesco Recupero and Giuseppe Resnati pp 9911–9918 DOI: 10.1021/jp803685r Supporting Info

Theoretical Study on the Considerable Second-Order Nonlinear Optical Properties of Naphthylimido-Substituted Hexamolybdates Li-Kai Yan, Ming-Shun Jin, Jia Zhuang, Chun-Guang Liu, Zhong-Min Su and Chia-Chung Sun pp 9919–9923 DOI: 10.1021/jp804342h Supporting Info

From Stochastic Pulse Optimization to a Stereoselective Laser Pulse Sequence: Simulation of a Chiroptical Molecular Switch Mounted on Adamantane Dominik Krner, Bastian Klaumnzer and Tillmann Klamroth pp 9924–9935 DOI: 10.1021/jp804352q

Structure and Bonding in Binuclear Metal Carbonyls from the Analysis of Domain Averaged Fermi Holes. 2. Fe2(CO)82− and Fe2(CO)8 Robert Ponec, Gyrgy Lendvay, Markku R. Sundberg pp 9936–9945 DOI: 10.1021/jp804390a Supporting Info

Reactions of Diborane with Ammonia and Ammonia Borane: Catalytic Effects for Multiple Pathways for Hydrogen Release Vinh Son Nguyen, Myrna H. Matus, Minh Tho Nguyen and David A. Dixon pp 9946–9954 DOI: 10.1021/jp804714r Supporting Info

Atypical Quantum Confinement Effect in Silicon Nanowires Pavel B. Sorokin, Pavel V. Avramov, Leonid A. Chernozatonskii, Dmitri G. Fedorov and Sergey G. Ovchinnikov pp 9955–9964 DOI: 10.1021/jp805069b

Effect of Hyperconjugation on Ionization Energies of Hydroxyalkyl Radicals Boris Karpichev, Hanna Reisler, Anna I. Krylov and Kadir Diri pp 9965–9969 DOI: 10.1021/jp805250t

Impact of Lewis Acids on Diels−Alder Reaction Reactivity: A Conceptual Density Functional Theory Study Yue Xia, Dulin Yin, Chunying Rong, Qiong Xu, Donghong Yin and Shubin Liu pp 9970–9977 DOI: 10.1021/jp805410c

Thermochemistry of the Gaseous Vanadium Chlorides VCl, VCl2, VCl3, and VCl4 D. L. Hildenbrand, K. H. Lau, J. Perez-Mariano and A. Sanjurjo pp 9978–9982 DOI: 10.1021/jp803711w

On the Electronically Excited States of Uracil Evgeny Epifanovsky, Karol Kowalski, Peng-Dong Fan, Marat Valiev, Spiridoula Matsika and Anna I. Krylov pp 9983–9992 DOI: 10.1021/jp803758q

Toward an Accurate and Efficient Theory of Physisorption. I. Development of an Augmented Density-Functional Theory Model Garold Murdachaew, Stefano de Gironcoli, Giacinto Scoles pp 9993–10005 DOI: 10.1021/jp800974k

Vibrational Anharmonicity and Harmonic Force Fields for Dichloromethane from Quantum-Chemical Calculations Donald C. McKean, Norman C. Craig and Mark M. Law pp 10006–10016 DOI: 10.1021/jp803881c Supporting Info

Similarity Based on Atomic Electrostatic Potential in Heterocyclic Molecules: Acidity of Tetrazoles Nina Sadlej-Sosnowska and Kamila Murłowska pp 10017–10022 DOI: 10.1021/jp804100f

Determination of Energies and Electronic Densities of Functional Groups According to Partitionings in the Physical Space Diego R. Alcoba, Ofelia Oa, Alicia Torre, Luis Lain and Roberto C. Bochicchio pp 10023–10028 DOI: 10.1021/jp804225x

Energetics of the O−H Bond and of Intramolecular Hydrogen Bonding in HOC6H4C(O)Y (Y = H, CH3, CH2CHCH2, CCH, CH2F, NH2, NHCH3, NO2, OH, OCH3, OCN, CN, F, Cl, SH, and SCH3) Compounds Carlos E. S. Bernardes and Manuel E. Minas da Piedade pp 10029–10039 DOI: 10.1021/jp804455u Supporting Info

Molecular Structures of 3-Hydroxybenzoic Acid and 4-Hydroxybenzoic Acid, Obtained by Gas-Phase Electron Diffraction and Theoretical Calculations Kirsten Aarset, Elizabeth M. Page and David A. Rice pp 10040–10045 DOI: 10.1021/jp804539u

Molecular Structure of Phthalocyaninatotin(II) Studied by Gas-Phase Electron Diffraction and High-Level Quantum Chemical Calculations Tatyana Strenalyuk, Svein Samdal and Hans Vidar Volden pp 10046–10052 DOI: 10.1021/jp804809e Supporting Info

Calorimetric and Computational Thermochemical Study of 3,3-Tetramethyleneglutaric Acid, 3,3-Tetramethyleneglutaric Anhydride, and 3,3-Tetramethyleneglutarimide M. Agostinha R. Matos, Margarida S. Miranda, Diana A. P. Fonseca, Victor M. F. Morais and Joel F. Liebman pp 10053–10058 DOI: 10.1021/jp805292x

Ring Strain in [n]ladderanes Igor Novak pp 10059–10063 DOI: 10.1021/jp805377c Supporting Info

A Quantum Mechanical Study of the Abstraction Reactions of Fused Bicyclic Dimetallenes Jun Hsiao and Ming-Der Su pp 10064–10070 DOI: 10.1021/jp806086y Supporting Info

Issue 41

Statistical Rate Theory and Kinetic Energy-Resolved Ion Chemistry: Theory and Applications P. B. Armentrout, Kent M. Ervin and M. T. Rodgers pp 10071–10085 DOI: 10.1021/jp805343h

The Role of Long-Range Forces in the Determination of Translational Kinetic Energy Release. Loss of C4H4+ from the Benzene and Pyridine Cations E. Gridelet, R. Locht, A. J. Lorquet, J. C. Lorquet and B. Leyh pp 10086–10095 DOI: 10.1021/jp8033424

Modeling the Photophysics and Photochromic Potential of 1,2-Dihydronaphthalene (DHN): A Combined CASPT2//CASSCF-Topological and MMVB-Dynamical Investigation Gaia Tomasello, Francois Ogliaro, Michael J. Bearpark, Michael A. Robb and Marco Garavelli pp 10096–10107 DOI: 10.1021/jp802613m Supporting Info

A Study of the Photochemistry of Diazo Meldrum’s Acid by Ultrafast Time-Resolved Spectroscopies Gotard Burdzinski, Julien Rhault, Jin Wang and Matthew S. Platz pp 10108–10112 DOI: 10.1021/jp803820c Supporting Info

A Gaussian-3 Theoretical Study of Small Silicon−Lithium Clusters: Electronic Structures and Electron Affinities of SinLi− (n = 2−8) Dongsheng Hao, Jinrong Liu and Jucai Yang pp 10113–10119 DOI: 10.1021/jp804393k

Structure, Stability, Thermodynamic Properties, and Infrared Spectra of the Protonated Water Octamer H+(H2O)8 S. Karthikeyan, Mina Park, Ilgyou Shin and Kwang S. Kim pp 10120–10124 DOI: 10.1021/jp804806u

Comprehensive Analysis of the Hydrogen Bond Network Morphology and OH Stretching Vibrations in Protonated Methanol−Water Mixed Clusters, H+(MeOH)1(H2O)n (n = 1−8) Jer-Lai Kuo, Zhi-zhong Xie, Dan Bing, Asuka Fujii, Toru Hamashima, Ken-ichiro Suhara and Naohiko Mikami pp 10125–10133 DOI: 10.1021/jp8057299 Supporting Info

Relaxation of (CS2)2− to Its Global Minimum Mediated by Water Molecules: Photoelectron Imaging Study Terefe Habteyes, Luis Velarde and Andrei Sanov pp 10134–10140 DOI: 10.1021/jp806478g

Catalytic Oxidation of H2 by N2O in the Gas Phase: O-Atom Transport with Atomic Metal Cations Voislav Blagojevic, Andrea Boovi, Galina Orlova and Diethard K. Bohme pp 10141–10146 DOI: 10.1021/jp805106d Supporting Info

The Carbonate Radical: Its Reactivity with Oxygen, Ammonia, Amino Acids, and Melanins K. Clarke, R. Edge, V. Johnson, E. J. Land, S. Navaratnam and T. G. Truscott pp 10147–10151 DOI: 10.1021/jp801505b

HfO2:X (X = Eu3+, Ce3+, Y3+) Sol Gel Powders for Ultradense Scintillating Materials C. LeLuyer, M. Villanueva-Ibaez, A. Pillonnet and C. Dujardin pp 10152–10155 DOI: 10.1021/jp803339n

Experimental and Theoretical Studies of Sodium Cation Interactions with d-Arabinose, Xylose, Glucose, and Galactose A. L. Heaton and P. B. Armentrout pp 10156–10167 DOI: 10.1021/jp804113q

Transient Phenomena in the Pulse Radiolysis of Oxoisoaporphine Derivatives in Acetonitrile Julio R. De la Fuente, Gabriel Kciuk, Eduardo Sobarzo-Sanchez and Krzysztof Bobrowski pp 10168–10177 DOI: 10.1021/jp804470c

Quantum Study of the Absorption Spectroscopy of Bis(triarylamine) Radical Cations J. Seibt, A. Schaumlffel, C. Lambert and V. Engel pp 10178–10184 DOI: 10.1021/jp804779s

Kinetics and Mechanism of the NCN + NO2 Reaction Studied by Experiment and Theory Tsung-Ju Yang, Niann S. Wang, L. C. Lee, Z. F. Xu and M. C. Lin pp 10185–10192 DOI: 10.1021/jp805311u

Excitation Energy Dependence of Photoinduced Processes in Pentathiophene−Perylene Bisimide Dyads with a Flexible Linker Mamoru Fujitsuka, Ken Harada, Akira Sugimoto and Tetsuro Majima pp 10193–10199 DOI: 10.1021/jp805350d Supporting Info

Kinetic and Energetic Analysis of the Free Electron Transfer Aliaksandr Baidak, Sergej Naumov and Ortwin Brede pp 10200–10209 DOI: 10.1021/jp8053982

Vibrational Spectra of Anhydrous and Monohydrated Caffeine and Theophylline Molecules and Crystals Perla B. Balbuena, Wendy Blocker, Rachel M. Dudek, Fredy A. Cabrales-Navarro and Pussana Hirunsit pp 10210–10219 DOI: 10.1021/jp805499m Supporting Info

Infrared Multiple Photon Dissociation Spectra of Proton- and Sodium Ion-Bound Glycine Dimers in the N−H and O−H Stretching Region Chad G. Atkins, Khadijeh Rajabi, Elizabeth A. L. Gillis and Travis D. Fridgen pp 10220–10225 DOI: 10.1021/jp805514b

Experimental and Theoretical Study of the OH Vibrational Spectra and Overtone Chemistry of Gas-Phase Vinylacetic Acid Meghan E. Dunn, George C. Shields, Kaito Takahashi, Rex T. Skodje and Veronica Vaida pp 10226–10235 DOI: 10.1021/jp805746t

Interaction of Hydronium Ion with Dibenzo-18-crown-6: NMR, IR, and Theoretical Study Jaroslav Kí, Jií Dybal, Emanuel Makrlk and Jan Budka pp 10236–10243 DOI: 10.1021/jp805757d Supporting Info

Charge Transfer in Photoacids Observed by Stark Spectroscopy Lisa N. Silverman, D. B. Spry, Steven G. Boxer and M. D. Fayer pp 10244–10249 DOI: 10.1021/jp805189u

Kinetics of Ion−Molecule Reactions with 2-Chloroethyl Ethyl Sulfide at 298 K: A Search for CIMS Schemes for Mustard Gas Anthony J. Midey, Thomas M. Miller and A. A. Viggiano pp 10250–10256 DOI: 10.1021/jp804125j Supporting Info

Photoprocesses of Chloro-Substituted p-Benzoquinones Helmut Grner and Clemens von Sonntag pp 10257–10263 DOI: 10.1021/jp805046p

Determining the Transition-State Structure for Different SN2 Reactions Using Experimental Nucleophile Carbon and Secondary α-Deuterium Kinetic Isotope Effects and Theory Kenneth C. Westaway, Yao-ren Fang, Susanna MacMillar, Olle Matsson, Raymond A. Poirier and Shahidul M. Islam pp 10264–10273 DOI: 10.1021/jp804237g

Matrix Isolation Infrared Spectroscopic and Density Functional Theoretical Studies on the Reactions of Lanthanum Atoms with Acetylene Yun-Lei Teng and Qiang Xu pp 10274–10279 DOI: 10.1021/jp8042957

Equilibria of 3-Pyridylmethanol with Copper(II). A Comparative Electron Spin Resonance Study by the Decomposition of Spectra in Liquid and Frozen Solutions Rastislav po, Terzia Szab-Plnka, Antal Rockenbauer, Nra Veronika Nagy, Jozef ima, Milan Melnk and Istvn Nagypl pp 10280–10286 DOI: 10.1021/jp805210v

Probing the R Lines in Tris(acetylacetonato) Chromium(III) and Tris(3-bromo-acetylacetonato) Chromium(III) by Luminescence and Excitation Line Narrowing Spectroscopy Hans Riesen and Lucjan Dubicki pp 10287–10293 DOI: 10.1021/jp805831a

Photophysics and Photochemistry of 1-Nitropyrene Rafael Arce, Eduardo F. Pino, Carlos Valle and Jsus greda pp 10294–10304 DOI: 10.1021/jp803051x

Evidence for the Role of Ions in Aerosol Nucleation Martin B. Enghoff, Jens Olaf Pepke Pedersen, Torsten Bondo, Matthew S. Johnson, Sean Paling and Henrik Svensmark pp 10305–10309 DOI: 10.1021/jp806852d

Characterization of an LED Based Photoreactor to Degrade 4-Chlorophenol in an Aqueous Medium Using Coumarin (C-343) Sensitized TiO2 Jyoti P. Ghosh, Cooper H. Langford and Gopal Achari pp 10310–10314 DOI: 10.1021/jp804356w

Ozonolysis of Oleic Acid Adsorbed to Polar and Nonpolar Aerosol Particles Elias P. Rosen, Eva R. Garland and Tomas Baer pp 10315–10324 DOI: 10.1021/jp8045802 Supporting Info

Dependence of Charge-Transport Parameters on Static Correlation and Self-Interaction Energy: The Case of a 1,4-Bis(Phenylethynyl)Benzene Derivative Conjugated Molecule J. C. Sancho-Garca and A. J. Prez-Jimnez pp 10325–10332 DOI: 10.1021/jp802160b

Vibrational Spectra of α-Amino Acids in the Zwitterionic State in Aqueous Solution and the Solid State: DFT Calculations and the Influence of Hydrogen Bonding Babur Z. Chowdhry, Trevor J. Dines, Saima Jabeen and Robert Withnall pp 10333–10347 DOI: 10.1021/jp8037945 Supporting Info

Investigating the Proton Transferring Route in a Heteroaromatic Compound Part I: A Trial to Develop Di- and Trifunctional Benzimidazole Model Compounds Inducing the Molecular Packing Structure with a Hydrogen Bond Network Puripong Totsatitpaisan, Kohji Tashiro and Suwabun Chirachanchai pp 10348–10358 DOI: 10.1021/jp8045774 Supporting Info

A Multinuclear Solid-State NMR Study of Alkali Metal Ions in Tetraphenylborate Salts, M[BPh4] (M = Na, K, Rb and Cs): What Is the NMR Signature of Cation−π Interactions? Gang Wu and Victor Terskikh pp 10359–10364 DOI: 10.1021/jp8064739

A Computational Study on Some Viable Targets for Gas-Phase Synthesis of Metal Complexes of the Cyclic (B6C)−2 and Their Bonding Pattern Shant Shahbazian and Shadi Alizadeh pp 10365–10377 DOI: 10.1021/jp806874u Supporting Info

Thermochemistry of 2- and 3-Thiopheneacetic Acids: Calorimetric and Computational Study Manuel Temprado, Mara Victoria Roux, Pilar Jimnez, Concepcin Foces-Foces and Rafael Notario pp 10378–10385 DOI: 10.1021/jp804672d

Mechanism of the Hydration of Carbon Dioxide: Direct Participation of H2O versus Microsolvation Minh Tho Nguyen, Myrna H. Matus, Virgil E. Jackson, Vu Thi Ngan, James R. Rustad and David A. Dixon pp 10386–10398 DOI: 10.1021/jp804715j Supporting Info

Nonconventional Hydrogen Bonds: A Theoretical Study of [uracil-L]− (L = F, Cl, Br, I, Al, Ga, In) Complexes Ana Martnez, O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz pp 10399–10404 DOI: 10.1021/jp804946w

Catalytic Role of Calix[4]hydroquinone in Acetone−Water Proton Exchange: A Quantum Chemical Study of Proton Transfer via Keto−Enol Tautomerism M. Zakharov, A. E. Masunov and A. Dreuw pp 10405–10412 DOI: 10.1021/jp8049813

Extrapolating to the One-Electron Basis Set Limit in Polarizability Calculations G. M. A. Junqueira and A. J. C. Varandas pp 10413–10419 DOI: 10.1021/jp8035988 Supporting Info

A Theoretical Insight into the Reaction Mechanism of Photochemical Transposition from Pyrazole to Imidazole Ming-Der Su pp 10420–10428 DOI: 10.1021/jp805394k

Experimental and Molecular Dynamics Simulation Study of the Sublimation Energetics of Cyclopentadienyltricarbonylmanganese (Cymantrene) Ricardo Picciochi, Jos N. Canongia Lopes, Hermnio P. Diogo and Manuel E. Minas da Piedade pp 10429–10434 DOI: 10.1021/jp805607d Supporting Info

Comment on “Local Lattice Structure Study of the Octahedral (CrO6)9− Clusters for Cr3+ Ion Doping in a Variety of Oxide Crystals by Simulating the Corresponding EPR and Optical Spectra” J. M. Garca-Lastra, M. T. Barriuso, J. A. Aramburu and M. Moreno p 10435 DOI: 10.1021/jp806313s

Initial Excited-State Structural Dynamics of Thymine Are Coincident with the Expected Photochemical Dynamics Susan Ng, Soujanya Yarasi, Philip Brost and Glen R. Loppnow pp 10436–10437 DOI: 10.1021/jp806433h

Issue 42

Ultrasensitive Absorption Spectroscopy of Optically-Trapped Aerosol Droplets Kerry J. Knox and Jonathan P. Reid pp 10439–10441 DOI: 10.1021/jp807418g

Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Multielectron Dynamics of Carbon Clusters Cn in the Strong Laser Pulses Jin Sun, Jie Liu and WanZhen Liang, Yi Zhao pp 10442–10447 DOI: 10.1021/jp804408a

Inverse Temperature Dependent Lifetimes of Transient SN2 Ion-Dipole Complexes J. Mikosch, R. Otto, S. Trippel, C. Eichhorn, M. Weidemller and R. Wester pp 10448–10452 DOI: 10.1021/jp804655k

Unraveling Complex Three-Body Photodissociation Dynamics of Dimethyl Sulfoxide: A Femtosecond Time-Resolved Spectroscopic Study Jr-Wei Ho, Wei-Kan Chen and Po-Yuan Cheng pp 10453–10468 DOI: 10.1021/jp804847y

Energetics and Mechanisms of C−H Bond Activation by a Doubly Charged Metal Ion: Guided Ion Beam and Theoretical Studies of Ta2+ + CH4 Laura G. Parke, Chris S. Hinton and P. B. Armentrout pp 10469–10480 DOI: 10.1021/jp8052295 Supporting Info

Wave Packet Simulation of Nonadiabatic Dynamics in Highly Excited 1,3-Dibromopropane Rasmus Y. Brogaard, Klaus B. Møller and Theis I. Sølling pp 10481–10486 DOI: 10.1021/jp805273w

Pyrolysis of Methyl tert-Butyl Ether (MTBE). 1. Experimental Study with Molecular-Beam Mass Spectrometry and Tunable Synchrotron VUV Photoionization Taichang Zhang, Jing Wang, Tao Yuan, Xin Hong, Lidong Zhang and Fei Qi pp 10487–10494 DOI: 10.1021/jp803622w Supporting Info

Pyrolysis of Methyl tert-Butyl Ether (MTBE). 2. Theoretical Study of Decomposition Pathways Taichang Zhang, Lidong Zhang, Jing Wang, Tao Yuan, Xin Hong and Fei Qi pp 10495–10501 DOI: 10.1021/jp8036268

Parametric Investigation of Laser-Induced Fluorescence of Solid-State Uranyl Compounds Guangjun Wang, Yi Su and David L. Monts pp 10502–10508 DOI: 10.1021/jp802327f

Ni+ Reactions with Aminoacrylonitrile, A Species of Potential Astrochemical Relevance Al Mokhtar Lamsabhi, Otilia M, Manuel Yez, Jean-Yves Salpin, Violette Haldys, Jeanine Tortajada and Jean-Claude Guillemin pp 10509–10515 DOI: 10.1021/jp8051328 Supporting Info

IR and Raman Characterization of the Zincocenes (η5-C5Me5)2Zn2 and (η5-C5Me5)(η1-C5Me5)Zn Diego del Rio, Irene Resa, Amor Rodriguez, Luis Snchez, Ralf Kppe, Anthony J. Downs, Christina Y. Tang and Ernesto Carmona pp 10516–10525 DOI: 10.1021/jp805291e Supporting Info

Simplifying the Complex 1H NMR Spectra of Fluorine-Substituted Benzamides by Spin System Filtering and Spin-State Selection: Multiple-Quantum−Single-Quantum Correlation Bikash Baishya, G. N. Manjunatha Reddy, Uday Ramesh Prabhu, T. N. Guru Row and N. Suryaprakash pp 10526–10532 DOI: 10.1021/jp8055174

Heats of Formation of HCCl3, HCCl2Br, HCClBr2, HCBr3, and Their Fragment Ions Studied by Threshold Photoelectron Photoion Coincidence Nicholas S. Shuman, Linda Ying Zhao, Michael Boles and Tomas Baer, Blint Sztray pp 10533–10538 DOI: 10.1021/jp8056459

Collisionally Assisted Spectroscopy of Water from 27 000 to 34 000 cm−1 Maxim Grechko, Pavlo Maksyutenko, Nikolai F. Zobov, Sergei V. Shirin, Oleg L. Polyansky, Thomas R. Rizzo and Oleg V. Boyarkin pp 10539–10545 DOI: 10.1021/jp805849q Supporting Info

High-Pressure Effects in Pyrene Crystals: Vibrational Spectroscopy B. Sun, Z. A. Dreger and Y. M. Gupta pp 10546–10551 DOI: 10.1021/jp806382x

Desorption of Polycyclic Aromatic Hydrocarbons from Soot Surface: Pyrene and Fluoranthene Anglique Guilloteau, Mai Lan Nguyen, Yuri Bedjanian and Georges Le Bras pp 10552–10559 DOI: 10.1021/jp803043s Supporting Info

Information Theoretical Study of Chirality: Enantiomers with One and Two Asymmetric Centra Sara Janssens, Alex Borgoo, Christian Van Alsenoy and Paul Geerlings pp 10560–10569 DOI: 10.1021/jp711895t

Transition State Barriers in Multidimensional Marcus Theory Jill Zwickl, Neil Shenvi, J. R. Schmidt and John C. Tully pp 10570–10579 DOI: 10.1021/jp805065g

Effect of β-Ring Rotation on the Structures and Vibrational Spectra of β-Carotene: Density Functional Theory Analysis Wei-Long Liu, Zhi-Gang Wang, Zhi-Ren Zheng, Ai-Hua Li and Wen-Hui Su pp 10580–10585 DOI: 10.1021/jp802024v Supporting Info

Homobenzene: Homoaromaticity and Homoantiaromaticity in Cycloheptatrienes Zhongfang Chen, Haijun Jiao, Judy I. Wu, Rainer Herges, S. B. Zhang and Paul von Ragu Schleyer pp 10586–10594 DOI: 10.1021/jp802496m Supporting Info

Geometric and Electronic Structure of the Aqueous Al(H2O)63+ Complex Michael B. Hay and Satish C. B. Myneni pp 10595–10603 DOI: 10.1021/jp802675v Supporting Info

Charge-Dependent Cavity Radii for an Accurate Dielectric Continuum Model of Solvation with Emphasis on Ions: Aqueous Solutes with Oxo, Hydroxo, Amino, Methyl, Chloro, Bromo, and Fluoro Functionalities Bojana Ginovska, Donald M. Camaioni, Michel Dupuis, Christine A. Schwerdtfeger and Quinn Gil pp 10604–10613 DOI: 10.1021/jp804092v

Molecular Structure and Antioxidant Properties of Delphinidin Laura Estvez and Ricardo A. Mosquera pp 10614–10623 DOI: 10.1021/jp8043237 Supporting Info

Polyfunctional Methodology for Improved DFT Thermochemical Predictions Anne Marie Shough, Douglas J. Doren and Dominic M. Di Toro pp 10624–10634 DOI: 10.1021/jp804784s Supporting Info

Comparison of Nitroaldol Reaction Mechanisms Using Accurate Ab Initio Calculations Deborah Zorn, Victor S.-Y. Lin, Marek Pruski and Mark S. Gordon pp 10635–10649 DOI: 10.1021/jp805135p

Hydrogen-Bonding Interactions in 2-Thiophen-3-ylmalonic Acid Jordi Casanovas, Oscar Bertran, Elaine Armelin, Juan Torras, Francesc Estrany and Carlos Alemn pp 10650–10656 DOI: 10.1021/jp805719s Supporting Info

DFT-UX3LYP Studies on the Coordination Chemistry of Ni2+. Part 1: Six Coordinate [Ni(NH3)n(H2O)6−n]2+ Complexes Pradeep R. Varadwaj, Ignacy Cukrowski and Helder M. Marques pp 10657–10666 DOI: 10.1021/jp803961s Supporting Info

Organic Carbonates: Experiment and ab Initio Calculations for Prediction of Thermochemical Properties Sergey P. Verevkin, Vladimir N. Emel’yanenko and Svetlana A. Kozlova pp 10667–10673 DOI: 10.1021/jp8024705 Supporting Info

Boiling Points of Halogenated Ethanes: An Explanatory Model Implicating Weak Intermolecular Hydrogen−Halogen Bonding Guy Beauchamp pp 10674–10680 DOI: 10.1021/jp8066603

Development of a Finite-Temperature Density Functional Approach to Electrochemical Reactions Kazuya Shiratori and Katsuyuki Nobusada pp 10681–10688 DOI: 10.1021/jp803923f

Interplay between Hydrogen-Bond Formation and Multicenter π-Electron Delocalization: Intramolecular Hydrogen Bonds Pieterjan Lenain, Marcos Mandado, Ricardo A. Mosquera and Patrick Bultinck pp 10689–10696 DOI: 10.1021/jp805084n

High-Resolution Infrared Spectroscopy of trans- and cis-H18ON18O: Equilibrium Structures of the Nitrous Acid Isomers V. Sironneau, J. Orphal, J. Demaison and P. Chelin pp 10697–10702 DOI: 10.1021/jp806286p

Density Functional Theory Analysis of Molybdenum Isotope Fractionation Colin L. Weeks, Ariel D. Anbar, Laura E. Wasylenki and Thomas G. Spiro pp 10703–10704 DOI: 10.1021/jp807974c

The Early Picosecond Photophysics of Ru(II) Polypyridyl Complexes: A Tale of Two Timescales W. Henry, C. G. Coates, C. Brady, K. L. Ronayne, P. Matousek, M. Towrie, S. W. Botchway, A. W. Parker, J. G. Vos, W. R. Browne and J. J. McGarvey p 10704 DOI: 10.1021/jp804511t

Issue 43

Raman Resonance Effect in Liquid Water Marcin Pastorczak, Marcin Kozanecki and Jacek Ulanski pp 10705–10707 DOI: 10.1021/jp805369p Supporting Info

Adsorption and Structure of Water on Kaolinite Surfaces: Possible Insight into Ice Nucleation from Grand Canonical Monte Carlo Calculations T. Croteau, A. K. Bertram and G. N. Patey pp 10708–10712 DOI: 10.1021/jp805615q

The Simplest Linear-Carbon-Chain Growth by Atomic-Carbon Addition and Ring Opening Reactions Teruhiko Ogata and Yoshio Tatamitani pp 10713–10715 DOI: 10.1021/jp806725s Supporting Info

Steric Effect in the Energy Transfer Reaction of N2 + Rg (3P2) (Rg = Kr, Ar) H. Ohoyama, K. Yasuda and T. Kasai pp 10716–10720 DOI: 10.1021/jp806745g

Investigation of Energy Deposited by Femtosecond Electron Transfer in Collisions Using Hydrated Ion Nanocalorimetry Anne I. S. Holm, William A. Donald, Preben Hvelplund, Mikkel K. Larsen, Steen Brøndsted Nielsen and Evan R. Williams pp 10721–10727 DOI: 10.1021/jp8019655

Optical Properties of (GaAs)n Clusters (n = 2−16) G. L. Gutsev, R. H. O’Neal, Jr., B. C. Saha, M. D. Mochena, E. Johnson and C. W. Bauschlicher, Jr. pp 10728–10735 DOI: 10.1021/jp803888k

Electronic Spectroscopy and Ultrafast Energy Relaxation Pathways in the Lowest Rydberg States of Trimethylamine Job D. Cardoza, Fedor M. Rudakov and Peter M. Weber pp 10736–10743 DOI: 10.1021/jp8041236

Control of Photoinduced Electron Transfer in Zinc Phthalocyanine−Perylenediimide Dyad and Triad by the Magnesium Ion Shunichi Fukuzumi, Kei Ohkubo, Javier Ortiz, Ana M. Gutirrez, Fernando Fernndez-Lzaro and ngela Sastre-Santos pp 10744–10752 DOI: 10.1021/jp805464e Supporting Info

Electronic and Vibrational Relaxation of Porphycene in Solution Piotr Fita, Czesław Radzewicz and Jacek Waluk pp 10753–10757 DOI: 10.1021/jp8049697

Effective Diffusion Coefficients for Methanol in Sulfuric Acid Solutions Measured by Raman Spectroscopy Lisa L. Van Loon, Heather C. Allen and Barbara E. Wyslouzil pp 10758–10763 DOI: 10.1021/jp805336b Supporting Info

An Oligomer Study on Small Band Gap Polymers Bram P. Karsten, Lucas Viani, Johannes Gierschner, Jrme Cornil and Ren A. J. Janssen pp 10764–10773 DOI: 10.1021/jp805817c

Structure, Vibrational Spectra, and Unimolecular Dissociation of Gaseous 1-Fluoro-1-phenethyl Cations Jos Oomens, Elfi Kraka, Michael K. Nguyen and Thomas Hellman Morton pp 10774–10783 DOI: 10.1021/jp804706z Supporting Info

The Role of Photoinduced Defects in TiO2 and Its Effects on Hydrogen Evolution from Aqueous Methanol solution Xiaoyi Yang, Christoph Salzmann, Huahong Shi, Hongzhi Wang, Malcolm L. H. Green and Tiancun Xiao pp 10784–10789 DOI: 10.1021/jp804305u

Experimental and Theoretical Study of Triplet Energy Transfer in Rigid Polymer Films Paul B. Merkel and Joseph P. Dinnocenzo pp 10790–10800 DOI: 10.1021/jp802164d Supporting Info

Measurement of the Dielectric Relaxation Property of Water−Ion Loose Complex in Aqueous Solutions of Salt at Low Concentrations Takashi Miyazaki, George Mogami, Tetsuichi Wazawa, Takao Kodama and Makoto Suzuki pp 10801–10806 DOI: 10.1021/jp802757q

Reaction Mechanisms of C2Cl3 + NO2 via Nitro and Nitrite Adducts Kunhui Liu, Tiancheng Xiang, Weiqiang Wu, Shaolei Zhao and Hongmei Su pp 10807–10815 DOI: 10.1021/jp8031034

Photophysical Study of New Versatile Multichromophoric Diads and Triads with BODIPY and Polyphenylene Groups J. Bauelos, F. Lpez Arbeloa, T. Arbeloa, S. Salleres, F. Amat-Guerri, M. Liras and I. Lpez Arbeloa pp 10816–10822 DOI: 10.1021/jp8051592

Interactions of Mono- and Divalent Metal Ions with Aspartic and Glutamic Acid Investigated with IR Photodissociation Spectroscopy and Theory Jeremy T. O’Brien, James S. Prell, Jeff D. Steill, Jos Oomens and Evan R. Williams pp 10823–10830 DOI: 10.1021/jp805787e Supporting Info

FTIR Identification of the ν4(σu) and ν6(πu) Modes of Linear GeC3Ge Trapped in Solid Ar Eric Gonzalez, C. M. L. Rittby and W. R. M. Graham pp 10831–10837 DOI: 10.1021/jp806370r

Formation and Characterization of Two FeO3 Isomers in Solid Argon Yu Gong and Mingfei Zhou pp 10838–10842 DOI: 10.1021/jp806442y

An Experimental and Kinetic Modeling Study of the Oxidation of the Four Isomers of Butanol Jeffrey T. Moss, Andrew M. Berkowitz, Matthew A. Oehlschlaeger, Joffrey Biet, Valrie Warth, Pierre-Alexandre Glaude and Frdrique Battin-Leclerc pp 10843–10855 DOI: 10.1021/jp806464p Supporting Info

Competition of Hydrogen Bonds and Halogen Bonds in Complexes of Hypohalous Acids with Nitrogenated Bases Ibon Alkorta, Fernando Blanco, Mohammad Solimannejad and Jose Elguero pp 10856–10863 DOI: 10.1021/jp806101t Supporting Info

Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach Weijie Hua, Tao Fang, Wei Li, Jian-Guo Yu and Shuhua Li pp 10864–10872 DOI: 10.1021/jp8026385 Supporting Info

Density Functional Studies of the Hydrolysis of Aluminum (Chloro)Hydroxide in Water with CPMD and COSMO Jaakko J. Saukkoriipi and Kari Laasonen pp 10873–10880 DOI: 10.1021/jp804176v

Photostability via Sloped Conical Intersections: A Computational Study of the Pyrene Radical Cation Andrei M. Tokmachev, Martial Boggio-Pasqua, Michael J. Bearpark and Michael A. Robb pp 10881–10886 DOI: 10.1021/jp8044109 Supporting Info

Theoretical Analysis of the Intermolecular Interaction Effects on the Excitation Energy of Organic Pigments: Solid State Quinacridone Hiroo Fukunaga, Dmitri G. Fedorov, Mahito Chiba, Kazumi Nii and Kazuo Kitaura pp 10887–10894 DOI: 10.1021/jp804943m

Push−Pull vs Captodative Aromaticity Bagrat A. Shainyan, Anja Fettke and Erich Kleinpeter pp 10895–10903 DOI: 10.1021/jp804999m Supporting Info

Theoretical Study on Structural, Electronic, and Optical Properties of Ambipolar Diphenylamino End-capped Oligofluorenylthiophenes and Fluoroarene-thiophene as Light-emitting Materials Xue-Qin Ran, Ji-Kang Feng, Yan-Ling Liu, Ai-Min Ren, Lu-Yi Zou and Chia-Chung Sun pp 10904–10911 DOI: 10.1021/jp805553e

Binding Energies of the Silver Ion to Alcohols and Amides: A Theoretical and Experimental Study Vladimir Romanov, Chi-Kit Siu, Udo H. Verkerk, Houssain El Aribi, Alan C. Hopkinson and K. W. Michael Siu pp 10912–10920 DOI: 10.1021/jp8055653 Supporting Info

Theoretical Study of the Phototoxicity of Naproxen and the Active Form of Nabumetone Klefah A. K. Musa and Leif A. Eriksson pp 10921–10930 DOI: 10.1021/jp805614y Supporting Info

Theoretical Study of Structure, Electronic Properties, and Photophysics of Cyano-Substituted Thiophenes and Terthiophenes Roland olc, Vladimr Luke, Erik Klein, Markus Griesser and Anne-Marie Kelterer pp 10931–10938 DOI: 10.1021/jp805629u

Changes in Water Structure Induced by the Guanidinium Cation and Implications for Protein Denaturation J. Nathan Scott, Nathaniel V. Nucci and Jane M. Vanderkooi pp 10939–10948 DOI: 10.1021/jp8058239 Supporting Info

Two Modifications Formed by “Sulflower” C16S8 Molecules, Their Study by XRD and Optical Spectroscopy (Raman, IR, UV−Vis) Methods Sergey S. Bukalov, Larissa A. Leites, Konstantin A. Lyssenko, Rinat R. Aysin, Alexander A. Korlyukov, Jan V. Zubavichus, Konstantin Yu. Chernichenko, Elizabeth S. Balenkova, Valentine G. Nenajdenko and Mikhail Yu. Antipin pp 10949–10961 DOI: 10.1021/jp806134u Supporting Info

On the Electronic Structure and Chemical Bonding in the Tantalum Trimer Cluster Bin Wang, Hua-Jin Zhai, Xin Huang and Lai-Sheng Wang pp 10962–10967 DOI: 10.1021/jp806166h Supporting Info

Interactions in Large, Polyaromatic Hydrocarbon Dimers: Application of Density Functional Theory with Dispersion Corrections Iain D. Mackie and Gino A. DiLabio pp 10968–10976 DOI: 10.1021/jp806162t Supporting Info

Dissociative Photoionization Mechanism of 1,8-Dihydroxyanthraquinone: An Experimental and Theoretical Study Yang Pan, Lidong Zhang, Huijun Guo and Fei Qi pp 10977–10984 DOI: 10.1021/jp806171h Supporting Info

Theoretical Studies of Metallo (Li and Na)−Ene Reaction Mechanisms Shogo Sakai and Takahiro Hikida pp 10985–10992 DOI: 10.1021/jp806506g

Computational Study of Pharmacophores: β-Sultams Mathew Barwick, Tareq Abu-Izneid and Igor Novak pp 10993–10997 DOI: 10.1021/jp805024y Supporting Info

Molecular Structure and Benzene Ring Deformation of Three Cyanobenzenes from Gas-Phase Electron Diffraction and Quantum Chemical Calculations Anna Rita Campanelli, Aldo Domenicano and Fabio Ramondo, Istvn Hargittai pp 10998–11008 DOI: 10.1021/jp803425h Supporting Info

A Quantum Chemical Study of the Generation of a Potential Prebiotic Compound, Cyanoacetaldehyde, and Related Sulfur Containing Species Anne Horn, Harald Møllendal and Jean-Claude Guillemin pp 11009–11016 DOI: 10.1021/jp805357w

Issue 44

Basis Set Superposition Error Effects Cause the Apparent Nonexistence of the Ethene/Benzenium Ion Complex on the MP2 Potential Energy Surface Tanja van Mourik pp 11017–11020 DOI: 10.1021/jp806986t Supporting Info

Model Potential Approaches for Describing the Interaction of Excess Electrons with Water Clusters: Incorporation of Long-Range Correlation Effects Thomas Sommerfeld, Albert DeFusco and Kenneth D. Jordan pp 11021–11035 DOI: 10.1021/jp806077h

Ionization of Amino-, Thio- and Hydroxy-naphtalenes via Free (Unhindered) Electron Transfer Aliaksandr Baidak, Sergej Naumov, Ralf Hermann and Ortwin Brede pp 11036–11043 DOI: 10.1021/jp806711m

Excited States of Porphyrin Macrocycles Laura Moroni, Cristina Gellini and Pier Remigio Salvi , Agnese Marcelli, Paolo Foggi pp 11044–11051 DOI: 10.1021/jp803249d

Energetics, Structure, and Electron Detachment Spectra of Calcium and Zinc Neutral and Anion Clusters: A Density Functional Theory Study Yafei Dai and Estela Blaisten-Barojas pp 11052–11060 DOI: 10.1021/jp8034067

Experimental and Theoretical Studies of (CsI)nCs+ Cluster Ions Produced by 355 nm Laser Desorption Ionization F. A. Fernandez-Lima, C. Becker, K. Gillig, W. K. Russell, Marco Antonio Chaer Nascimento and D. H. Russell pp 11061–11066 DOI: 10.1021/jp8047086

Reactions of Sulfur Dioxide with Neutral Vanadium Oxide Clusters in the Gas Phase. II. Experimental Study Employing Single-Photon Ionization Sheng-Gui He, Yan Xie, Feng Dong, Scott Heinbuch, Elena Jakubikova, J. J. Rocca and Elliot R. Bernstein pp 11067–11077 DOI: 10.1021/jp805744g

Experimental and Theoretical Electron Momentum Spectroscopic Study of the Valence Electronic Structure of Tetrahydrofuran under Pseudorotation C. G. Ning, Y. R. Huang, S. F. Zhang, J. K. Deng, K. Liu, Z. H. Luo and F. Wang pp 11078–11087 DOI: 10.1021/jp8038658

Silver−Carbon Cluster AgC3: Structure and Infrared Frequencies Yun Wang, Jan Szczepanski and Martin Vala pp 11088–11092 DOI: 10.1021/jp805181m

2-Naphthyl(carbomethoxy)carbene Revisited: Combination of Ultrafast UV−vis and Infrared Spectroscopic Study Yunlong Zhang, Jacek Kubicki, Jin Wang and Matthew S. Platz pp 11093–11098 DOI: 10.1021/jp8053372 Supporting Info

13C, 18O, and D Fractionation Effects in the Reactions of CH3OH Isotopologues with Cl and OH Radicals Karen L. Feilberg, Margret Gruber-Stadler, Matthew S. Johnson, Max Mhlhuser and Claus J. Nielsen pp 11099–11114 DOI: 10.1021/jp805643x Supporting Info

Single Conformation Spectroscopy of a Flexible Bichromophore: 3-(4-Hydroxyphenyl)-N-benzylpropionamide Esteban E. Baquero, William H. James, III, Tae Hoon Choi, Kenneth D. Jordan and Timothy S. Zwier pp 11115–11123 DOI: 10.1021/jp806787p

Vibrational Spectra of Triiodomesitylene: Combination of DFT Calculations and Experimental Studies. Effects of the Environment Jean J. Meinnel, Ali Boudjada, Abdou Boucekkine, Fahima Boudjada, Alain Morac and Stewart F. Parker pp 11124–11141 DOI: 10.1021/jp802621w

Influence of Laser Pulse Parameters on Dynamical Processes during Azobenzene Photoisomerization Petra Sauer and Roland E. Allen pp 11142–11152 DOI: 10.1021/jp801347z

Photodissociation of Molecular Bromine in Solid H2 and D2: Spectroscopy of the Atomic Bromine Spin−Orbit Transition Sharon C. Kettwich, Leif O. Paulson, Paul L. Raston and David T. Anderson pp 11153–11158 DOI: 10.1021/jp8029314

Measurement of Carbon−Proton Dipolar Couplings in Liquid Crystals Using DAPT S. Jayanthi, P. K. Madhu and K. V. Ramanathan pp 11159–11164 DOI: 10.1021/jp804764q

First-Order Transverse Phonon Deformation Potentials of Tetragonal Perovskites Marco Deluca and Giuseppe Pezzotti pp 11165–11171 DOI: 10.1021/jp805278u

Microwave-Assisted Rapid Photocatalytic Degradation of Malachite Green in TiO2 Suspensions: Mechanism and Pathways Yongming Ju, Shaogui Yang, Youchao Ding, Cheng Sun, Aiqian Zhang and Lianhong Wang pp 11172–11177 DOI: 10.1021/jp804439z Supporting Info

Matrix-Isolated Diglycolic Anhydride: Vibrational Spectra and Photochemical Reactivity S. Jarmelo, I. D. Reva, L. Lapinski, M. J. Nowak and R. Fausto pp 11178–11189 DOI: 10.1021/jp805603b Supporting Info

DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I) Pyridinybenzoimidazole Complexes Xiaona Li, Xiaojuan Liu, Zhijian Wu and Hongjie Zhang pp 11190–11197 DOI: 10.1021/jp805758n Supporting Info

Thermodynamic and Structural Features of Aqueous Ce(III) Adriana Dinescu and Aurora E. Clark pp 11198–11206 DOI: 10.1021/jp8076408 Supporting Info

Ionization Energies of the Nucleotides David M. Close, Kjell Tage Øhman pp 11207–11212 DOI: 10.1021/jp805308p

Possible Oxidative Polymerization Mechanism of 5,6-Dihydroxyindole from ab Initio Calculations Hidekazu Okuda, Kazumasa Wakamatsu and Shosuke Ito, Takayuki Sota pp 11213–11222 DOI: 10.1021/jp711025m Supporting Info

Time-Dependent DFT Studies of Metal Core-Electron Excitations in Mn Complexes Adrian R. Jaszewski, Rob Stranger and Ronald J. Pace pp 11223–11234 DOI: 10.1021/jp803286c Supporting Info

Ab initio Study of the Diatomic Fluorides FeF, CoF, NiF, and CuF Constantine Koukounas and Aristides Mavridis pp 11235–11250 DOI: 10.1021/jp805034w

Toward Modeling Phosphate Tellurate Glasses: The Devitrification and Addition of Gadolinium Ions Behavior S. Rada, M. Culea and E. Culea pp 11251–11255 DOI: 10.1021/jp807089m

Explicit Representation of Anisotropic Force Constants for Simulating Intermolecular Vibrations of Multiply Hydrogen-Bonded Systems Hirohiko Houjou and Ryota Koga pp 11256–11262 DOI: 10.1021/jp8057614

Predicting Boiling Points of Aliphatic Alcohols through Multivariate Image Analysis Applied to Quantitative Structure−Property Relationships Mohammad Goodarzi and Matheus P. Freitas pp 11263–11265 DOI: 10.1021/jp8059085

Noniterative Density Functional Response Approach: Application to Nonlinear Optical Properties of p-Nitroaniline and Its Methyl-Substituted Derivatives K. B. Sophy, Sapana V. Shedge and Sourav Pal pp 11266–11272 DOI: 10.1021/jp806204q

Thermochemistry of Ionic Liquid-Catalyzed Reactions. Experimental and Theoretical Study of Chemical Equilibria of Isomerization and Transalkylation of tert-Butylbenzenes Sergey P. Verevkin, Svetlana A. Kozlova, Vladimir N. Emel’yanenko, Peter Goodrich and Christopher Hardacre pp 11273–11282 DOI: 10.1021/jp806410x Supporting Info

Theoretical Spectroscopy of the N2HAr+ Complex Vincent Brites, Otto Dopfer and Majdi Hochlaf pp 11283–11290 DOI: 10.1021/jp806452w Supporting Info

Issue 45

Vibrational Relaxation of OH and CH Fundamentals of Polar and Nonpolar Molecules in the Condensed Phase Edwin L. Sibert, III, Sai G. Ramesh and Tolga S. Gulmen pp 11291–11305 DOI: 10.1021/jp8068442

Photodecomposition Profiles of β-Bond Cleavage of Phenylphenacyl Derivatives in the Higher Triplet Excited States during Stepwise Two-Color Two-Laser Flash Photolysis Minoru Yamaji, Xichen Cai, Masanori Sakamoto, Mamoru Fujitsuka and Tetsuro Majima pp 11306–11311 DOI: 10.1021/jp805593m Supporting Info

Properties of Excited Radical Cations of Substituted Oligothiophenes Shingo Samori, Mamoru Fujitsuka and Tetsuro Majima pp 11312–11318 DOI: 10.1021/jp804369e Supporting Info

Initial Polymerization Reactions in Particle-Forming Ar/He/C2H2 Plasmas Studied via Quantitative Mass Spectrometry A. Consoli, J. Benedikt and A. von Keudell pp 11319–11329 DOI: 10.1021/jp8042413

Influence of Stoichiometry and Charge State on the Structure and Reactivity of Cobalt Oxide Clusters with CO Grant E. Johnson, J. Ulises Reveles, Nelly M. Reilly, Eric C. Tyo, Shiv N. Khanna and A. W. Castleman, Jr. pp 11330–11340 DOI: 10.1021/jp805186r

A Comparative Study on the Thermal Decomposition Behaviors between β-Cyclodextrin and Its Inclusion Complexes of Organic Amines Le Xin Song and Peng Xu pp 11341–11348 DOI: 10.1021/jp806026q

Role of the Geometry, Restricted Rotations and Solvents on the Computed 2,2′-Diphenyl-1-picrylhydrazyl Hyperfine Tensors Saba M. Mattar and Jacob Sanford pp 11349–11354 DOI: 10.1021/jp806919k

Unraveling the 1B1 ← 1A1 Spectrum of CCl2: The Renner−Teller Effect, Barrier to Linearity, and Vibrational Analysis Using an Effective Polyad Hamiltonian Craig Richmond, Chong Tao, Calvin Mukarakate, Haiyan Fan, Klaas Nauta, Timothy W. Schmidt, Scott H. Kable and Scott A. Reid pp 11355–11362 DOI: 10.1021/jp806944q Supporting Info

Cryptophane-Xenon Complexes in Organic Solvents Observed through NMR Spectroscopy Gaspard Huber, Lætitia Beguin, Herv Desvaux, Thierry Brotin, Heather A. Fogarty, Jean-Pierre Dutasta and Patrick Berthault pp 11363–11372 DOI: 10.1021/jp807425t Supporting Info

Gas-Phase Oxidation of Cm+ and Cm2+ − Thermodynamics of Neutral and Ionized CmO John K. Gibson, Richard G. Haire, Marta Santos, Antnio Pires de Matos and Joaquim Maralo pp 11373–11381 DOI: 10.1021/jp8047899

1H NMR Study on the Self-Association of Quinacridone Derivatives in Solution Hui Sun, Yunfeng Zhao, Zhaowei Huang, Yue Wang and Fei Li pp 11382–11390 DOI: 10.1021/jp804846n Supporting Info

Indirect Photolysis of Organic Compounds: Prediction of OH Reaction Rate Constants through Molecular Orbital Calculations Anna Bhnhardt, Ralph Khne, Ralf-Uwe Ebert and Gerrit Schrmann pp 11391–11399 DOI: 10.1021/jp8052218 Supporting Info

Solvent Effects on the Vibrational Frequencies of the Phenolate Anion, the para-Cresolate Anion, and Their Radicals William J. McDonald and lf Einarsdttir pp 11400–11413 DOI: 10.1021/jp800169w Supporting Info

ReaxFF Reactive Force Field for the Y-Doped BaZrO3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems Adri C. T. van Duin, Boris V. Merinov, Sang Soo Han, Claudio O. Dorso and William A. Goddard, III pp 11414–11422 DOI: 10.1021/jp801082q Supporting Info

Microsolvation of HCl within Cold NH3 Clusters Paweł Siuda, Nevin Uras-Aytemiz and Joanna Sadlej pp 11423–11430 DOI: 10.1021/jp802687u Supporting Info

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3 Bjrn O. Roos, Roland Lindh, Per-Åke Malmqvist, Valera Veryazov and Per-Olof Widmark, Antonio Carlos Borin pp 11431–11435 DOI: 10.1021/jp803213j

Studies of Carbon Incorporation on the Diamond {100} Surface during Chemical Vapor Deposition using Density Functional Theory Andrew Cheesman, Jeremy N. Harvey and Michael N. R. Ashfold pp 11436–11448 DOI: 10.1021/jp8034538

Probing Multiple Core−Hole Interactions in the Nitrogen K-Edge of DNA Base Pairs by Multidimensional Attosecond X-ray Spectroscopy. A Simulation Study Daniel M. Healion, Igor V. Schweigert and Shaul Mukamel pp 11449–11461 DOI: 10.1021/jp803824a Supporting Info

Lithium Salt Electride with an Excess Electron PairA Class of Nonlinear Optical Molecules for Extraordinary First Hyperpolarizability Fang Ma, Zhi-Ru Li, Hong-Liang Xu, Zong-Jun Li, Ze-Sheng Li, Yuriko Aoki and Feng Long Gu pp 11462–11467 DOI: 10.1021/jp8040023 Supporting Info

Topological Insights into the Nature of the Halogen−Carbon Bonds in Dimethylhalonium Ylides and Their Cations Alicia Jubert, Nora Okulik, Maria del Carmen Michelini and Claudio J. A. Mota pp 11468–11480 DOI: 10.1021/jp805699x Supporting Info

Aromaticity: an ab Initio Evaluation of the Properly Cyclic Delocalization Energy and the π-Delocalization Energy Distortivity of Benzene Celestino Angeli and Jean-Paul Malrieu pp 11481–11486 DOI: 10.1021/jp805870r

Theoretical Study of Cytosine Deamination from the Perspective of the Reaction Force Analysis Vanessa Labet, Christophe Morell, Andr Grand and Alejandro Toro-Labb pp 11487–11494 DOI: 10.1021/jp8059097

Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes Matthew D. Wodrich, Daniel F. Jana, Paul von Ragu Schleyer and Clmence Corminboeuf pp 11495–11500 DOI: 10.1021/jp806619z Supporting Info

High-Pressure Studies of 1,3,5,7-Cyclooctatetraene: Experiment and Theory Sergey N. Tkachev, Michael Pravica, Eunja Kim, Edward Romano and Philippe F. Weck pp 11501–11507 DOI: 10.1021/jp806968c Supporting Info

Issue 46

Density Functional Study of Methyl Radical Association Kinetics Jingjing Zheng, Shuxia Zhang and Donald G. Truhlar pp 11509–11513 DOI: 10.1021/jp806617m

Monitoring Reaction Intermediates in the FeCl3-Catalyzed Michael Reaction by Nuclear Inelastic Scattering T. Asthalter, S. Rajagopalan, Th. Kauf, V. Rabe and J. Christoffers pp 11514–11518 DOI: 10.1021/jp806878x

Estimation of Dissociation Energy in Donor−Acceptor Complex AuCl·PPh3 via Topological Analysis of the Experimental Electron Density Distribution Function Alexandra O. Borissova, Alexander A. Korlyukov, Mikhail Yu. Antipin and Konstantin A. Lyssenko pp 11519–11522 DOI: 10.1021/jp807258d Supporting Info

Molecular Reorientation of Liquid Water Studied with Femtosecond Midinfrared Spectroscopy H. J. Bakker, Y. L. A. Rezus and R. L. A. Timmer pp 11523–11534 DOI: 10.1021/jp8012943

Solvation Dynamics of Coumarin 153 in Alcohols Confined in Silica Nanochannels Toshio Kamijo, Akira Yamaguchi, Shintaro Suzuki, Norio Teramae, Tetsuji Itoh and Takuji Ikeda pp 11535–11542 DOI: 10.1021/jp8034743 Supporting Info

Atomic Alignment Effect on the Branching to ArCl* and CCl2* Formation in the Reaction of Oriented Ar(3P2,MJ=2) + CCl4 K. Yasuda, H. Ohoyama and T. Kasai pp 11543–11546 DOI: 10.1021/jp8068688

Luminescence Quenching by Reversible Ionization or Exciplex Formation/Dissociation Anatoly I. Ivanov and Anatoly I. Burshtein pp 11547–11558 DOI: 10.1021/jp803493d

Size-Restricted Proton Transfer within Toluene-Methanol Cluster Ions Chi-Tung Chiang, Kevin S. Shores, Marek Freindorf, Thomas Furlani, Robert L. DeLeon and James F. Garvey pp 11559–11565 DOI: 10.1021/jp8041186 Supporting Info

Photoelectron Spectroscopic and Theoretical Study of Aromatics−Pbm Anionic Complexes (Aromatics = C6H5, C5H4N, C4H3O, and C4H4N; m = 1−4): A Comparative Study Zhang Sun, Shutao Sun, Hongtao Liu, Qihe Zhu and Zhen Gao, Zichao Tang pp 11566–11574 DOI: 10.1021/jp805837b

Ab Initio Molecular Dynamics Study on the Electron Capture Processes of Protonated Methane (CH5+) Hiroto Tachikawa and Andrew J. Orr-Ewing pp 11575–11581 DOI: 10.1021/jp806114y Supporting Info

Reaction of the 4-Biphenylnitrenium Ion with 4-Biphenyl Azide to Produce a 4,4′-Azobisbiphenyl Stable Product: A Time-Resolved Resonance Raman and Density Functional Theory Study Jiadan Xue, Yong Du, Xiangguo Guan, Zhen Guo and David Lee Phillips pp 11582–11589 DOI: 10.1021/jp805353q Supporting Info

Unimolecular Dissociation Reactions of Methyl Benzoate Radical Cation Yiqun Huang, Scott Peterman, Shane E. Tichy, Simon W. North and David H. Russell pp 11590–11597 DOI: 10.1021/jp7108048

Theoretical Kinetic Study of Thermal Unimolecular Decomposition of Cyclic Alkyl Radicals B. Sirjean, P. A. Glaude, M. F. Ruiz-Lopèz and R. Fournet pp 11598–11610 DOI: 10.1021/jp805640s Supporting Info

Photophysical and Electrochemical Properties of meso-Substituted Thien-2-yl Zn(II) Porphyrins Jonathan Rochford, Stanley Botchway, John J. McGarvey, A. Denise Rooney and Mary T. Pryce pp 11611–11618 DOI: 10.1021/jp805809p Supporting Info

Photoreaction of Thioxanthone with Indolic and Phenolic Derivatives of Biological Relevance: Magnetic Field Effect Study Doyel Das and Deb Narayan Nath pp 11619–11626 DOI: 10.1021/jp806880s

Photophysical and Theoretical Investigations on Fullerene/Phthalocyanine Supramolecular Complexes Anamika Ray, Dibakar Goswami, Subrata Chattopadhyay and Sumanta Bhattacharya pp 11627–11640 DOI: 10.1021/jp807123v Supporting Info

Matrix Isolation FTIR Spectroscopic and Theoretical Study of 3,3-Dichloro-1,1,1-Trifluoropropane (HCFC-243) J. R. Lucena, Jr., A. Sharma, I. D. Reva, R. M. C. U. Arajo, E. Ventura, S. A. do Monte, C. F. Braga, M. N. Ramos and R. Fausto pp 11641–11648 DOI: 10.1021/jp807388a Supporting Info

I(+1) Transfer from Diiodomalonic Acid to Malonic Acid and a Complete Inhibition of the CO and CO2 Evolution in the Briggs−Rauscher Reaction by Resorcinol Lavinia Onel, Gelu Bourceanu, Maria Wittmann, Zoltn Noszticzius and Gabriella Szab pp 11649–11655 DOI: 10.1021/jp8064163

Transferable Specific Scaling Factors for Interpretation of Infrared Spectra of Biomolecules from Density Functional Theory Yves Bouteiller, Jean-Christophe Gillet, Gilles Grgoire and Jean Pierre Schermann pp 11656–11660 DOI: 10.1021/jp805854q Supporting Info

Infrared Optical Constants of Highly Diluted Sulfuric Acid Solution Droplets at Cirrus Temperatures Robert Wagner, Stefan Benz, Helmut Bunz, Ottmar Mhler, Harald Saathoff, Martin Schnaiter and Thomas Leisner, Volker Ebert pp 11661–11676 DOI: 10.1021/jp8066102 Supporting Info

Thermodynamics of Heterogeneous Crystal Nucleation in Contact and Immersion Modes Y. S. Djikaev and E. Ruckenstein pp 11677–11687 DOI: 10.1021/jp803155f

Heterogeneous Ozone Oxidation Reactions of 1-Pentene, Cyclopentene, Cyclohexene, and a Menthenol Derivative Studied by Sum Frequency Generation Grace Y. Stokes, Avram M. Buchbinder, Julianne M. Gibbs-Davis, Karl A. Scheidt and Franz M. Geiger pp 11688–11698 DOI: 10.1021/jp803277s Supporting Info

Clustering of Nonpolar Organic Compounds in Lipid Media: Evidence and Implications Edward Wild, Ana Cabrerizo, Jordi Dachs and Kevin C. Jones pp 11699–11703 DOI: 10.1021/jp804751f

Phase Diagrams and Water Activities of Aqueous Dicarboxylic Acid Systems of Atmospheric Importance Keith D. Beyer, Katherine Friesen, Jameson R. Bothe and Benjamin Palet pp 11704–11713 DOI: 10.1021/jp805985t Supporting Info

Complexation of Phenols and Thiophenol by Phosphine Oxides and Phosphates. Extraction, Isothermal Titration Calorimetry, and ab Initio Calculations Ruud Cuypers, Bernhard Burghoff, Antonius T. M. Marcelis, Ernst J. R. Sudhlter, Andr B. de Haan and Han Zuilhof pp 11714–11723 DOI: 10.1021/jp801605y Supporting Info

Structure and Relative Stability of Drum-like C4nN2n (n = 3−8) Cages and Their Hydrogenated Products C4nH4nN2n (n = 3−8) Cages Liang-Wei Shi, Bin Chen, Jun-Hong Zhou, Tao Zhang, Qiang Kang and Min-Bo Chen pp 11724–11730 DOI: 10.1021/jp801501g Supporting Info

The Nature of the Interactions between Pt4 Cluster and the Adsorbates ·H, ·OH, and H2O Renato L. T. Parreira, Giovanni F. Caramori, Srgio E. Galembeck and Fritz Huguenin pp 11731–11743 DOI: 10.1021/jp8033177 Supporting Info

Structural Properties of l-X-l-Met-l-Ala Phosphonate Tripeptides: A Combined FT-IR, FT-RS, and SERS Spectroscopy Studies and DFT Calculations Edyta Podstawka, Paweł Kafarski and Leonard M. Proniewicz pp 11744–11755 DOI: 10.1021/jp803674q

Acido-Base Behavior of Hydroxamic Acids: Experimental and Ab Initio Studies on Hydroxyureas Ivana Vinkovi Vrek, Ivan Kos, Tin Weitner and Mladen Biru pp 11756–11768 DOI: 10.1021/jp804925b Supporting Info

A New Yardstick for Benzenoid Polycyclic Aromatic Hydrocarbons Matevz Pompe, Milan Randi, Alexandru T. Balaban pp 11769–11776 DOI: 10.1021/jp805020h

Study of Potassium O,O′-Dibutyldithiophosphate Combining DFT, 31P CP/MAS NMR and Infrared Spectroscopy Pr Hellstrm, Anna-Carin Larsson, Andreas Fredriksson, Allan Holmgren and Sven berg pp 11777–11783 DOI: 10.1021/jp805058a

A Computational Study of Tetrafluoro-[2.2]Cyclophanes Giovanni F. Caramori and Srgio E. Galembeck pp 11784–11800 DOI: 10.1021/jp805125r Supporting Info

Reaction Electronic Flux: A New Concept To Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions Eleonora Echegaray and Alejandro Toro-Labb pp 11801–11807 DOI: 10.1021/jp805225e

Covalent Bond Fragmentation Suitable To Describe Solids in the Fragment Molecular Orbital Method Dmitri G. Fedorov, Jan H. Jensen, Ramesh C. Deka and Kazuo Kitaura pp 11808–11816 DOI: 10.1021/jp805435n

Excess Electrons Bound to Small Ammonia Clusters Thomas Sommerfeld pp 11817–11823 DOI: 10.1021/jp8057004

Binding of CO, NO, and O2 to Heme by Density Functional and Multireference ab Initio Calculations Mariusz Rado, Kristine Pierloot pp 11824–11832 DOI: 10.1021/jp806075b Supporting Info

A Coupled Molecular Dynamics and XANES Data Analysis Investigation of Aqueous Cadmium(II) Paola D’Angelo, Valentina Migliorati, Giordano Mancini and Giovanni Chillemi pp 11833–11841 DOI: 10.1021/jp806098r Supporting Info

Theoretical Modeling of the Doping Process in Polypyrrole by Calculating UV/Vis Absorption Spectra of Neutral and Charged Oligomers Serife Okur and Ulrike Salzner pp 11842–11853 DOI: 10.1021/jp8063257

Spectroscopic and Structural Signature of the CH−O Hydrogen Bond Steve Scheiner and Tapas Kar pp 11854–11860 DOI: 10.1021/jp806984g

First- and Second-Order Polarizabilities of Simple Merocyanines. An Experimental and Theoretical Reassessment of the Two-Level Model Fabio Momicchioli, Glauco Ponterini and Davide Vanossi pp 11861–11872 DOI: 10.1021/jp8080854 Supporting Info

Breaking Bonds of Open-Shell Species with the Restricted Open-Shell Size Extensive Left Eigenstate Completely Renormalized Coupled-Cluster Method Yingbin Ge and Mark S. Gordon, Piotr Piecuch, Marta Włoch and Jeffrey R. Gour pp 11873–11884 DOI: 10.1021/jp806029z

Combined Crystallographic and Solution Molecular Dynamics Study of Allosteric Effects in Ester and Ketone p-tert-Butylcalix[4]arene Derivatives and Their Complexes with Acetonitrile, Cd(II), and Pb(II) Alexandre S. de Araujo, Oscar E. Piro, Eduardo E. Castellano and Angela F. Danil de Namor pp 11885–11894 DOI: 10.1021/jp804198c Supporting Info

Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals Ondej Demel, K. R. Shamasundar, Liguo Kong and Marcel Nooijen pp 11895–11902 DOI: 10.1021/jp800577q

The Important Role of Lone-Pairs in Force Field (MM4) Calculations on Hydrogen Bonding in Alcohols Jenn-Huei Lii and Norman L. Allinger pp 11903–11913 DOI: 10.1021/jp804581h

Predicting Solid-State Heats of Formation of Newly Synthesized Polynitrogen Materials by Using Quantum Mechanical Calculations H. Abou-Rachid, Y. Song, A. Hu, S. Dudiy, S. V. Zybin and W. A. Goddard, III pp 11914–11920 DOI: 10.1021/jp8026644

OH Formation from O and H Atoms Physisorbed on a Graphitic Surface through the Langmuir−Hinshelwood Mechanism: A Quasi-Classical Approach H. Bergeron, N. Rougeau, V. Sidis, M. Sizun, D. Teillet-Billy and F. Aguillon pp 11921–11930 DOI: 10.1021/jp8050966

Mixed Quantum-Classical Reaction Path Dynamics of C2H5F → C2H4 + HF Christopher J. Stopera, Landon L. Bladow, W. David Thweatt and Michael Page pp 11931–11941 DOI: 10.1021/jp806071g

Analytic Calculations of Vibrational Hyperpolarizabilities in the Atomic Orbital Basis Andreas J. Thorvaldsen and Kenneth Ruud, Michał Jaszuski pp 11942–11950 DOI: 10.1021/jp806197p

C60 Buckminsterfullerene High Yields Unraveled R. F. Curl, Mi Kyung Lee and G. E. Scuseria pp 11951–11955 DOI: 10.1021/jp806951v Supporting Info

Analysis of the Electronic Origin of the 1JCH Spin−Spin Coupling Trend in 1-X-Cyclopropanes: Experimental and DFT Study lvaro Cunha Neto, Francisco P. dos Santos, Rubn H. Contreras, Roberto Rittner and Cludio F. Tormena pp 11956–11959 DOI: 10.1021/jp8069805

Environment Effects on the CO Vibrational Shifts in Erbium Complexes: A Quantum Chemical Study Massimo Ottonelli, Gianfranco Musso and Giovanna Dellepiane pp 11960–11964 DOI: 10.1021/jp807203n Supporting Info

Issue 47

Nonradiative Decay Mechanisms of the Biologically Relevant Tautomer of Guanine Shohei Yamazaki, Wolfgang Domcke and Andrzej L. Sobolewski pp 11965–11968 DOI: 10.1021/jp806622m Supporting Info

How Important are Temperature Effects for Cluster Polarizabilities? Gabriel U. Gamboa, Patrizia Calaminici, Gerald Geudtner and Andreas M. Kster pp 11969–11971 DOI: 10.1021/jp808020f

Infrared Multiple Photon Dissociation Spectroscopy of Potassiated Proline Miriam K. Drayss, Dirk Blunk, Jos Oomens and Mathias Schfer pp 11972–11974 DOI: 10.1021/jp809111b Supporting Info

Resonance Raman and Resonance Hyper-Raman Intensities: Structure and Dynamics of Molecular Excited States in Solution Anne Myers Kelley pp 11975–11991 DOI: 10.1021/jp805530y

Boolean and Fuzzy Logic Gates Based on the Interaction of Flindersine with Bovine Serum Albumin and Tryptophan Pier Luigi Gentili pp 11992–11997 DOI: 10.1021/jp806772m

Theoretical Investigation of Molecular Properties of the First Excited State of the Thiophenoxyl Radical Chi-Wen Cheng, Yuan-Pern Lee and Henryk A. Witek pp 11998–12006 DOI: 10.1021/jp805045s

Temperature-Induced Route to Chaos in the H2O2−HSO3−−S2O32− Flow Reaction System Gyula Rbai, Tibor G. Sznt and Klra Kovcs pp 12007–12010 DOI: 10.1021/jp805509b

Structure of Molybdenum and Tungsten Sulfide MxSy+ Clusters: Experiment and DFT Calculations Melissa J. Patterson, James M. Lightstone and Michael G. White pp 12011–12021 DOI: 10.1021/jp807318c

Intermolecular Proton Binding in the Presence of a Large Electric Dipole: Ar-Tagged Vibrational Predissociation Spectroscopy of the CH3CN·H+·OH2 and CH3CN·D+·OD2 Complexes George H. Gardenier, Joseph R. Roscioli and Mark A. Johnson pp 12022–12026 DOI: 10.1021/jp800948s

Molecular Motions and Ion Diffusions of the Room-Temperature Ionic Liquid 1,2-Dimethyl-3-propylimidazolium Bis(trifluoromethylsulfonyl)amide (DMPImTFSA) Studied by 1H, 13C, and 19F NMR Kikuko Hayamizu, Seiji Tsuzuki and Shiro Seki pp 12027–12036 DOI: 10.1021/jp802392t

Vibrational Analysis of I2•−.nCO2 Clusters (n = 1−10): A First Principle Study on Microsolvation A. K. Pathak, T. Mukherjee and D. K. Maity pp 12037–12044 DOI: 10.1021/jp805348q

Laser Flash Photolysis and Magnetic Field Effect Studies on the Interaction of Uracil and Its Derivatives with Menadione and 9,10-Anthraquinone Adity Bose and Samita Basu pp 12045–12053 DOI: 10.1021/jp805632j

Photoinduced Processes in Riboflavin: Superposition of ππ*−nπ* States by Vibronic Coupling, Transfer of Vibrational Coherence, and Population Dynamics under Solvent Control Alexander Weigel, Alexander L. Dobryakov, Manoel Veiga and J. Luis Prez Lustres pp 12054–12065 DOI: 10.1021/jp805962u Supporting Info

Reaction Kinetics Study of Short DNA Strands Using a Maximum Entropy Method and Nonlinear Curve Fitting Taegon Kim, Ja Eun Lee, Sangwook Lee, Soo Yong Kim and Sok Won Kim pp 12066–12070 DOI: 10.1021/jp8059695

Infrared Spectra of Metallacyclopropane, Insertion, and Dihydrido Complex Products in Reactions of Laser-Ablated Group 6 Metal Atoms with Ethylene Molecules Han-Gook Cho and Lester Andrews pp 12071–12080 DOI: 10.1021/jp806110h Supporting Info

Time-Resolved Studies of CN Radical Reactions and the Role of Complexes in Solution Andrew C. Crowther, Stacey L. Carrier, Thomas J. Preston and F. Fleming Crim pp 12081–12089 DOI: 10.1021/jp8064079

Terahertz Absorption of DNA Decamer Duplex Xiaowei Li, Tatiana Globus, Boris Gelmont, Luiz C. Salay and Alexei Bykhovski pp 12090–12096 DOI: 10.1021/jp806630w Supporting Info

Generation and Dissociation Pathways of Singly and Doubly Protonated Bisguanidines in the Gas Phase Aura Tintaru, Jana Roithov, Detlef Schrder, Laurence Charles, Iva Juinski, Zoran Glasovac and Mirjana Eckert-Maksi pp 12097–12103 DOI: 10.1021/jp805897f

Isoelectronic Series of Oxygen Deficient Centers in Silica: Experimental Estimation of Homogeneous and Inhomogeneous Spectral Widths Michele D’Amico, Fabrizio Messina, Marco Cannas, Maurizio Leone and Roberto Boscaino pp 12104–12108 DOI: 10.1021/jp805372u

FTIR Analysis of Dimethyl Ether Decomposition Products Following Charge Transfer Ionization with Ar+ under Matrix Isolation Conditions Matthew G. K. Thompson and J. Mark Parnis pp 12109–12116 DOI: 10.1021/jp806689j

Unimolecular Reactions of CF2ClCFClCH2F and CF2ClCF2CH2Cl: Observation of ClF Interchange Oksana Zaluzhna, Jay G. Simmons, Jr., D. W. Setser and Bert E. Holmes pp 12117–12124 DOI: 10.1021/jp806732e Supporting Info

Theoretical Studies on Low-Lying Electronic States of Cyanocarbene HCCN and Its Ionic States Zeng-Xia Zhao, Hong-Xing Zhang and Chia-Chung Sun pp 12125–12131 DOI: 10.1021/jp8070663 Supporting Info

Structure Revision of Hassananes with Use of Quantum Mechanical 13C NMR Chemical Shifts and UV−Vis Absorption Spectra Jing Yang, Sheng-Xiong Huang and Qin-Shi Zhao pp 12132–12139 DOI: 10.1021/jp8072415

Kinetics and Mechanisms of the Homogeneous, Unimolecular Gas-Phase Elimination of Trimethyl Orthoacetate and Trimethyl Orthobutyrate Edgar Mrquez, Rosa Dominguez, Mara Tosta and Gabriel Chuchani pp 12140–12142 DOI: 10.1021/jp8074942

Uptake of Gas-Phase Nitrous Acid by pH-Controlled Aqueous Solution Studied by a Wetted Wall Flow Tube Jun Hirokawa, Takehiro Kato and Fumitaka Mafun pp 12143–12150 DOI: 10.1021/jp8051483

Toward a Consistent Treatment of Polarization in Model QM/MM Calculations Christopher J. R. Illingworth, Kevin E. B. Parkes, Christopher R. Snell, Gyrgy G. Ferenczy and Christopher A. Reynolds pp 12151–12156 DOI: 10.1021/jp710168q Supporting Info

Assessing the Role of Polarization in Docking Christopher J. R. Illingworth, Garrett M. Morris, Kevin E. B. Parkes, Christopher R. Snell and Christopher A. Reynolds pp 12157–12163 DOI: 10.1021/jp710169m Supporting Info

Intrinsic Nucleofugality Scale within the Framework of Density Functional Reactivity Theory Lies Broeckaert, Jan Moens, Goedele Roos, Frank De Proft and Paul Geerlings pp 12164–12171 DOI: 10.1021/jp802846q

Theoretical Study on Photophysical Properties of Multifunctional Electroluminescent Molecules with Different π-Conjugated Bridges Lu Yi Zou, Ai Min Ren, Ji Kang Feng, Yan Ling Liu, Xue Qin Ran and Chia Chung Sun pp 12172–12178 DOI: 10.1021/jp8032462 Supporting Info

New Insights into the Chemical and Electronic Properties of C69M [M = In−, Tl−, Sb+, Bi+] Species Tomekia Simeon, Krishnan Balasubramanian and Jerzy Leszczynski pp 12179–12186 DOI: 10.1021/jp804718s

Electronic Structure of Germanium Monohydrides GenH, n = 1−3 G. Gopakumar, Vu Thi Ngan, Peter Lievens and Minh Tho Nguyen pp 12187–12195 DOI: 10.1021/jp805173n Supporting Info

A DFT Study on the Radical Scavenging Activity of Maritimetin and Related Aurones Nikolaos Nenadis and Michael P. Sigalas pp 12196–12202 DOI: 10.1021/jp8058905 Supporting Info

Molecular Design of Porphyrin-Based Nonlinear Optical Materials Shahar Keinan, Michael J. Therien, David N. Beratan and Weitao Yang pp 12203–12207 DOI: 10.1021/jp806351d Supporting Info

DFT Analysis of g and 13C Hyperfine Coupling Tensors for Model NiI(CO)nLm (n = 1−4, L = H2O, OH−) Complexes Epitomizing Surface Nickel(I) Carbonyls Piotr Pietrzyk, Katarzyna Podolska and Zbigniew Sojka pp 12208–12219 DOI: 10.1021/jp8067848 Supporting Info

Conformation-Specific Raman Bands and Electronic Conjugation in Substituted Thioanisoles Yoshihiro Yamakita, Tomohiro Okazaki and Koichi Ohno pp 12220–12227 DOI: 10.1021/jp807027q Supporting Info

Density Functional Theory Calculations of Pressure Effects on the Vibrational Structure of α-RDX M. S. Miao, Z. A. Dreger, J. M. Winey and Y. M. Gupta pp 12228–12234 DOI: 10.1021/jp807285u

First Principles Based Group Additive Values for the Gas Phase Standard Entropy and Heat Capacity of Hydrocarbons and Hydrocarbon Radicals Maarten K. Sabbe, Freija De Vleeschouwer, Marie-Franoise Reyniers, Michel Waroquier and Guy B. Marin pp 12235–12251 DOI: 10.1021/jp807526n Supporting Info

Reaction Mechanism of HCN+ + C2H4: A Theoretical Study Yan Li, Hui-ling Liu, Xu-ri Huang, Dequan Wang, Chia-chung Sun and Au-chin Tang pp 12252–12262 DOI: 10.1021/jp805285p

Experimental and Computational Study on the Molecular Energetics of Indoline and Indole Manuel A. V. Ribeiro da Silva, Joana I. T. A. Cabral and Jos R. B. Gomes pp 12263–12269 DOI: 10.1021/jp8065212

Electronic Structure Studies on Deprotonation of Dithiophosphinic Acids in Water Clusters Adriana Dinescu and Michael T. Benson pp 12270–12280 DOI: 10.1021/jp806568k Supporting Info

Structure and Electronic Characteristics of Coronoid Polycyclic Aromatic Hydrocarbons as Potential Models of Graphite Layers with Hole Defects Jerry Ray Dias pp 12281–12292 DOI: 10.1021/jp806987f

Issue 48

Infrared Spectrum of the CH3−PtH Complex in Solid Argon Prepared in the Oxidative C−H Insertion of Methane by Laser-Ablated Pt Atoms Han-Gook Cho and Lester Andrews pp 12293–12295 DOI: 10.1021/jp8088325 Supporting Info

Resonant Vibrational Excitation and De-Excitation of CO(v) by Low Energy Electrons G. B. Popari, M. Risti and D. S. Beli pp 12296–12302 DOI: 10.1021/jp8054922

Ab Initio Studies of Properties of Small Potassium Clusters Arup Banerjee, Tapan K. Ghanty and Aparna Chakrabarti pp 12303–12311 DOI: 10.1021/jp807571a

Structure and Electric Properties of SnN Clusters (N = 6−20) from Combined Electric Deflection Experiments and Quantum Theoretical Studies Sascha Schfer, Behnam Assadollahzadeh, Max Mehring, Peter Schwerdtfeger and Rolf Schfer pp 12312–12319 DOI: 10.1021/jp8030754 Supporting Info

First-Principles Study of Electronic and Magnetic Properties of ConMnm and ConVm (m + n ≤ 6) Clusters Pan Wu, Lan-Feng Yuan and Jinlong Yang pp 12320–12325 DOI: 10.1021/jp804188u

Formation and Evolution of Metastable bcc Phase during Solidification of Liquid Ag: A Molecular Dynamics Simulation Study Ze-An Tian, Rang-Su Liu, Cai-Xing Zheng, Hai-Rong Liu, Zhao-Yang Hou and Ping Peng pp 12326–12336 DOI: 10.1021/jp804836b

Vibrationally Induced Proton Transfer in F−(H2O) and F−(D2O) Samantha Horvath and Anne B. McCoy, Joseph R. Roscioli and Mark A. Johnson pp 12337–12344 DOI: 10.1021/jp805616m

Conical for Stepwise, Glancing for Concerted: The Role of the Excited-State Topology in the Three-Body Dissociation of sym-Triazine Vadim A. Mozhayskiy, John D. Savee, Jennifer E. Mann, Robert E. Continetti and Anna I. Krylov pp 12345–12354 DOI: 10.1021/jp806369s

Photodissociation of Noble Metal-Doped Carbon Clusters B. W. Ticknor, B. Bandyopadhyay and M. A. Duncan pp 12355–12366 DOI: 10.1021/jp807867r Supporting Info

Determination of the Dihedral Angle of the Monoanion of Succinic Acid in Aprotic Media Albert A. Smith, Michael D. Drake, Andreas K. Rahim and John D. Roberts pp 12367–12371 DOI: 10.1021/jp801644a

Multiple Transmission−Reflection Infrared Spectroscopy for High-Sensitivity Measurement of Molecular Monolayers on Silicon Surfaces Hong-Bo Liu, Nagaiyanallur V. Venkataraman, Tobias E. Bauert, Marcus Textor and Shou-Jun Xiao pp 12372–12377 DOI: 10.1021/jp804553x Supporting Info

Ion Partitioning at the Liquid/Vapor Interface of a Multicomponent Alkali Halide Solution: A Model for Aqueous Sea Salt Aerosols Sutapa Ghosal, Matthew A. Brown, Hendrik Bluhm, Maria J. Krisch, Miquel Salmeron, Pavel Jungwirth and John C. Hemminger pp 12378–12384 DOI: 10.1021/jp805490f Supporting Info

Coordination Properties of Lysine Interacting with Co(I) and Co(II). A Theoretical and Mass Spectrometry Study E. Constantino, J. Tortajada, M. Sodupe and L. Rodrguez-Santiago pp 12385–12392 DOI: 10.1021/jp805764y Supporting Info

Tautomerism of Uracil Probed via Infrared Spectroscopy of Singly Hydrated Protonated Uracil Joost M. Bakker, Rajeev K. Sinha, Thierry Besson, Maurizio Brugnara, Paolo Tosi, Jean-Yves Salpin and Philippe Matre pp 12393–12400 DOI: 10.1021/jp806396t

Vibronically Resolved Electronic Circular Dichroism Spectra of (R)-(+)-3-Methylcyclopentanone: A Theoretical Study Na Lin, Fabrizio Santoro, Xian Zhao, Antonio Rizzo and Vincenzo Barone pp 12401–12411 DOI: 10.1021/jp8064695

Time Evolution of the Activation Energy in a Batch Chemical Oscillator Paulo A. Nogueira, Hyrla C. L. Oliveira and Hamilton Varela pp 12412–12415 DOI: 10.1021/jp808901r

Experimental and Theoretical Study of the Carbon-13 and Deuterium Kinetic Isotope Effects in the Cl and OH Reactions of CH3F Marina Marinkovic, Margret Gruber-Stadler, J. Michael Nicovich, Raenell Soller, Max Mlhuser, Paul H. Wine, Lihn Bache-Andreassen and Claus J. Nielsen pp 12416–12429 DOI: 10.1021/jp807609d Supporting Info

Reactions of Hydrated Electrons with Pyridinium Salts in Aqueous Solutions Kazuyuki Enomoto and Jay A. LaVerne pp 12430–12436 DOI: 10.1021/jp8074332

Ultraviolet Photolysis of HCHO: Absolute HCO Quantum Yields by Direct Detection of the HCO Radical Photoproduct Paula Gorrotxategi Carbajo, Shona C. Smith, Anne-Louise Holloway, Carina A. Smith, Francis D. Pope, Dudley E. Shallcross and Andrew J. Orr-Ewing pp 12437–12448 DOI: 10.1021/jp8070508 Supporting Info

Synthesis, Molecular Structure, and EPR Analysis of the Three-Coordinate Ni(I) Complex [Ni(PPh3)3][BF4] V. V. Saraev, P. B. Kraikivskii, I. Svoboda, A. S. Kuzakov and R. F. Jordan pp 12449–12455 DOI: 10.1021/jp802462x Supporting Info

Density Functional Theory Study of CsCn− (n = 1−10) Clusters J. Y. Qi, L. Dang, M. D. Chen, W. Wu and Q. E. Zhang, C. T. Au pp 12456–12462 DOI: 10.1021/jp807039j

One-Electron Metal−Metal Bond Stabilized in Dinuclear Metallocenes: Theoretical Prediction of DBe-LiCp (D = C5H5 or C5Me5) Ning He, Hong-bin Xie and Yi-hong Ding pp 12463–12468 DOI: 10.1021/jp804801w Supporting Info

On the Importance of Electron Correlation Effects for the Intramolecular Stacking Geometry of a Bis-Thiophene Derivative Kristna Pluhkov, Stefan Grimme and Pavel Hobza pp 12469–12474 DOI: 10.1021/jp8051664

Complexation of Lead(II) by Chlorogenic Acid: Experimental and Theoretical Study Jean-Paul Cornard, Christine Lapouge, Laetitia Dangleterre and Cyrille Allet-Bodelot pp 12475–12484 DOI: 10.1021/jp805463p

An Ab Initio Study of Substituent Effects on the Excited States of Purine Derivatives Elizabeth Mburu and Spiridoula Matsika pp 12485–12491 DOI: 10.1021/jp807145c

Computational Study of the Reaction of CH2(X3B1) with CH3OH Jicun Li, Xinli Song, Zhe Peng, Hua Hou and Baoshan Wang pp 12492–12497 DOI: 10.1021/jp807598w Supporting Info

Reactivity of Superoxide Radical Anion and Hydroperoxyl Radical with α-Phenyl-N-tert-butylnitrone (PBN) Derivatives Grgory Durand, Fanny Choteau, Bernard Pucci and Frederick A. Villamena pp 12498–12509 DOI: 10.1021/jp804929d Supporting Info

Microsolvation of Protonated Methane: Structures and Energetics of CH5+(H2)n Alexander Witt, Sergei D. Ivanov, Harald Forbert and Dominik Marx pp 12510–12517 DOI: 10.1021/jp8054069

Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for the Prediction of Activation Barriers, Spectroscopic Constants in Diatomic Molecules, and Singlet−Triplet Gaps in Diradicals Jun Shen, Tao Fang, Shuhua Li and Yuansheng Jiang pp 12518–12525 DOI: 10.1021/jp807183m Supporting Info

Issue 49

35Cl Solid-State NMR of Halide Ionic Liquids at Ultrahigh Fields Peter G. Gordon, Darren H. Brouwer and John A. Ripmeester pp 12527–12529 DOI: 10.1021/jp808524h

Range Separation and Local Hybridization in Density Functional Theory Thomas M. Henderson, Benjamin G. Janesko and Gustavo E. Scuseria pp 12530–12542 DOI: 10.1021/jp806573k

Effect of Surfactant-Perturbed Nanocaging on the Ground and Excited State Proton Transfer Reaction M. Mukhopadhyay, A. Mandal, D. Banerjee, S. P. Bhattacharyya and S. Mukherjee pp 12543–12549 DOI: 10.1021/jp806211v

Intrinsic Gas-Phase Reactivity toward Methanol of Trinuclear Tungsten W3S4 Complexes Bearing W−X (X = Br, OH) Groups Cristian Vicent, Marta Feliz and Rosa Llusar pp 12550–12558 DOI: 10.1021/jp804263q Supporting Info

On the Extent and Connectivity of Conical Intersection Seams and the Effects of Three-State Intersections Joshua D. Coe, Mitchell T. Ong, Benjamin G. Levine and Todd J. Martnez pp 12559–12567 DOI: 10.1021/jp806072k

Photothermal Initiation of Hybrid Organic/Inorganic Metastable Interstitial Composites: Synergistic Effects on the Dynamics of Energy Release Melissa L. Mileham, Chi-Dong Park, Lambertus J. van de Burgt, Michael P. Kramer and A. E. Stiegman pp 12568–12571 DOI: 10.1021/jp8064344

Photodissociation Dynamics of 2-Nitropropane and 2-Methyl-2-nitropropane at 248 and 193 nm Sumana Sengupta, Yogesh Indulkar, Awadhesh Kumar, Suresh Dhanya, Prakash Dattatray Naik and Parma Nand Bajaj pp 12572–12581 DOI: 10.1021/jp806965p

Low-Frequency Phonon Modes and Negative Thermal Expansion in A(MO4)2 (A = Zr, Hf and M = W, Mo) by Raman and Terahertz Time-Domain Spectroscopy E. J. Liang, Yuan Liang, Yan Zhao, Jie Liu and Yijian Jiang pp 12582–12587 DOI: 10.1021/jp805256d

Quantum Mechanical Capture/Phase Space Theory Calculation of the Rate Constants for the Complex-Forming CH + H2 Reaction Amaia Saracibar, Evelyn M. Goldfield and Stephen K. Gray pp 12588–12596 DOI: 10.1021/jp805875p

Push−Pull Molecules in the Gas Phase: Stark-Effect Measurements of the Permanent Dipole Moments of p-Aminobenzoic Acid in Its Ground and Electronically Excited States D. M. Mitchell, P. J. Morgan and D. W. Pratt pp 12597–12601 DOI: 10.1021/jp806950m

Quasi-Free Methyl Rotation in Zeolitic Imidazolate Framework-8 Wei Zhou, Hui Wu, Terrence J. Udovic, John J. Rush and Taner Yildirim pp 12602–12606 DOI: 10.1021/jp807033m Supporting Info

Superoxide Radical Anion Adduct of 5,5-Dimethyl-1-pyrroline N-Oxide. 4. Conformational Effects on the EPR Hyperfine Splitting Constants Frederick A. Villamena, Yangping Liu and Jay L. Zweier pp 12607–12615 DOI: 10.1021/jp8070579 Supporting Info

Dimers of Fluorinated Methanes with Carbonyl Sulfide: The Rotational Spectrum and Structure of Difluoromethane−OCS Michal M. Serafin and Sean A. Peebles pp 12616–12621 DOI: 10.1021/jp8072393 Supporting Info

Interpretation of Mixed-Valence Compound Optical Spectra Near the Class II/III Border: Dinitrobiphenyl and Dinitrophenanthrene Radical Anions Stephen F. Nelsen, Kevin P. Schultz and Joo P. Telo pp 12622–12628 DOI: 10.1021/jp807602k Supporting Info

Energies of Low-Lying Excited States of Linear Polyenes Ronald L. Christensen, Mary Grace I. Galinato, Emily F. Chu, Jason N. Howard, Richard D. Broene and Harry A. Frank pp 12629–12636 DOI: 10.1021/jp8060202

An Investigation of the Rotamers of Butadiene by High-Resolution Infrared Spectroscopy Norman C. Craig and Robert L. Sams pp 12637–12646 DOI: 10.1021/jp807677y Supporting Info

Gas-Phase Reactions of Doubly Charged Lanthanide Cations with Alkanes and Alkenes. Trends in Metal(2+) Reactivity Joaquim Maralo, Marta Santos, Antnio Pires de Matos, John K. Gibson and Richard G. Haire pp 12647–12656 DOI: 10.1021/jp808077b

Experimental and Theoretical Study of the Atmospheric Chemistry and Global Warming Potential of SO2F2 Vassileios C. Papadimitriou, R. W. Portmann, David W. Fahey, Jens Mhle, Ray F. Weiss and James B. Burkholder pp 12657–12666 DOI: 10.1021/jp806368u Supporting Info

Spectroscopically Determined Force Field for Water Dimer: Physically Enhanced Treatment of Hydrogen Bonding in Molecular Mechanics Energy Functions Berit Mannfors, Kim Palmo and Samuel Krimm pp 12667–12678 DOI: 10.1021/jp806948w Supporting Info

Electronic Structure, Molecular Electrostatic Potential, and NMR Chemical Shifts in Cucurbit[n]urils (n = 5−8), Ferrocene, and Their Complexes Rahul V. Pinjari and Shridhar P. Gejji pp 12679–12686 DOI: 10.1021/jp807268v Supporting Info

Theoretical Prediction of pKa Values for Methacrylic Acid Oligomers Using Combined Quantum Mechanical and Continuum Solvation Methods Haitao Dong, Hongbo Du and Xianghong Qian pp 12687–12694 DOI: 10.1021/jp807315p

Atom-Based Thermochemistry: Predictions of the Sublimation Enthalpies of Group 12 Chalcogenides and the Formation Enthalpies of their Polonides Lszl von Szentply pp 12695–12701 DOI: 10.1021/jp807311j

Ionization Energy Thresholds of Microhydrated Adenine and Its Tautomers David M. Close, Carlos E. Crespo-Hernndez, Leonid Gorb and Jerzy Leszczynski pp 12702–12706 DOI: 10.1021/jp807265y Supporting Info

Aromaticity and Antiaromaticity in the Low-Lying Electronic States of Cyclooctatetraene Peter B. Karadakov pp 12707–12713 DOI: 10.1021/jp8067365

A Theoretical Study of the Cyclization Processes of Energized CCCSi and CCCP Micheal J. Maclean, Peter C. H. Eichinger, Tianfang Wang, Mark Fitzgerald and John H. Bowie pp 12714–12720 DOI: 10.1021/jp807403s Supporting Info

Issue 50

A Tribute to Sason Shaik Sam P. de Visser, Etienne Derat, Devesh Kumar pp 12721–12723 DOI: 10.1021/jp8063454

Autobiography of Sason Shaik Sason Shaik pp 12724–12736 DOI: 10.1021/jp806625w

List of Colleagues and Co-workers of Sason Shaik pp 12737–12738 DOI: 10.1021/jp806615y

Curriculum Vitae of Sason Shaik pp 12739–12740 DOI: 10.1021/jp806623v

Publications of Sason Shaik pp 12741–12753 DOI: 10.1021/jp806628j

Modified Carbon Pseudopotential for Use in ONIOM Calculations of Alkyl-Substituted Metallocenes John L. Lewin and Christopher J. Cramer pp 12754–12760 DOI: 10.1021/jp711830a

VBSM: A Solvation Model Based on Valence Bond Theory Peifeng Su, Wei Wu, Casey P. Kelly, Christopher J. Cramer and Donald G. Truhlar pp 12761–12768 DOI: 10.1021/jp711655k

Reduction of Ethylene by NiI(cyclam)+ in Aqueous Solutions Hava Rasnoshik, Alexandra Masarwa, Haim Cohen and Dan Meyerstein pp 12769–12771 DOI: 10.1021/jp801630u

Proton Pumping Mechanism in Cytochrome c Oxidase Per E. M. Siegbahn and Margareta R. A. Blomberg pp 12772–12780 DOI: 10.1021/jp801635c

Theoretical Analysis of Core Size Effect in Metalloporphyrins Pawel M. Kozlowski, Jason R. Bingham and Andrzej A. Jarzecki pp 12781–12788 DOI: 10.1021/jp801696c Supporting Info

A Density Functional Theory for Symmetric Radical Cations from Bonding to Dissociation Ester Livshits and Roi Baer pp 12789–12791 DOI: 10.1021/jp803606n

Mapping the d−d Excited-State Manifolds of Transition Metal β-Diiminato−Imido Complexes. Comparison of Density Functional Theory and CASPT2 Energetics Abhik Ghosh, Emmanuel Gonzalez, Espen Tangen and Björn O. Roos pp 12792–12798 DOI: 10.1021/jp711159h Supporting Info

Properties of Stable Organic Bond-Stretched Non-Lewis Molecules Shmuel Zilberg, Ehud Tsivion and Yehuda Haas pp 12799–12805 DOI: 10.1021/jp711705v Supporting Info

A Valence Bond Study of Three-Center Four-Electron π Bonding: Electronegativity vs Electroneutrality Andrew DeBlase, Megan Licata and John Morrison Galbraith pp 12806–12811 DOI: 10.1021/jp800010h Supporting Info

Conjugation in Polyyne Rods: To What Extent Is Charge Delocalization Coupled to Geometrical Changes? Lior Itzhaki, Esther Rozental, Eli Altus, Harold Basch and Shmaryahu Hoz pp 12812–12815 DOI: 10.1021/jp800467g Supporting Info

Aromaticity and Antiaromaticity in 4-, 6-, 8-, and 10-Membered Conjugated Hydrocarbon Rings Simon C. A. H. Pierrefixe and F. Matthias Bickelhaupt pp 12816–12822 DOI: 10.1021/jp800514n Supporting Info

Spin-Coupled Description of Aromaticity in the Retro Diels−Alder Reaction of Norbornene J. Grant Hill, David L. Cooper and Peter B. Karadakov pp 12823–12828 DOI: 10.1021/jp800969k Supporting Info

Computational Chemistry of Modified [MFe3S4] and [M2Fe2S4] Clusters: Assessment of Trends in Electronic Structure and Properties Kasper P. Jensen, Bee-Lean Ooi and Hans E. M. Christensen pp 12829–12841 DOI: 10.1021/jp8014782 Supporting Info

Electronic State of the Molecular Oxygen Released by Catalase Mercedes Alfonso-Prieto, Pietro Vidossich, Antonio Rodrguez-Fortea, Xavi Carpena, Ignacio Fita, Peter C. Loewen and Carme Rovira pp 12842–12848 DOI: 10.1021/jp801512h Supporting Info

The Different Aromatic Characters of Some Localized Benzene Derivatives Amnon Stanger pp 12849–12854 DOI: 10.1021/jp801634x Supporting Info

Alkane Hydroxylation by Peroxy Acids: A Comparison with the Cytochrome P450 Hydroxylation Andr R. Groenhof, Andreas W. Ehlers and Koop Lammertsma pp 12855–12861 DOI: 10.1021/jp801720s Supporting Info

On the Nature of the Intermediates and the Role of Chloride Ions in Pd-Catalyzed Allylic Alkylations: Added Insight from Density Functional Theory Peter Fristrup, Mårten Ahlquist, David Tanner and Per-Ola Norrby pp 12862–12867 DOI: 10.1021/jp801759z Supporting Info

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics Amir Karton, Alex Tarnopolsky, Jean-Franois Lamre, George C. Schatz and Jan M. L. Martin pp 12868–12886 DOI: 10.1021/jp801805p Supporting Info

The Effect and Influence of cis-Ligands on the Electronic and Oxidizing Properties of Nonheme Oxoiron Biomimetics. A Density Functional Study Sam P. de Visser and Wonwoo Nam pp 12887–12895 DOI: 10.1021/jp8018556 Supporting Info

Pd-Catalyzed Homocoupling Reaction of Arylboronic Acid: Insights from Density Functional Theory H. Lakmini, I. Ciofini, A. Jutand, C. Amatore and C. Adamo pp 12896–12903 DOI: 10.1021/jp801948u Supporting Info

Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450cam Ahmet Altun, Devesh Kumar, Frank Neese and Walter Thiel pp 12904–12910 DOI: 10.1021/jp802092w

How Do Azoles Inhibit Cytochrome P450 Enzymes? A Density Functional Study Philip R. Balding, Cristina S. Porro, Kirsty J. McLean, Michael J. Sutcliffe, Jean-Didier Marchal, Andrew W. Munro and Sam P. de Visser pp 12911–12918 DOI: 10.1021/jp802087w Supporting Info

Further Shortening of the C−C Single Bond in Substituted Tetrahedranyl Tetrahedrane Systems: An Energy Decomposition Analysis Gaddamanugu Gayatri, Yarasi Soujanya, Israel Fernández, Gernot Frenking and G. Narahari Sastry pp 12919–12924 DOI: 10.1021/jp802886g Supporting Info

On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory Lingchun Song and Jiali Gao pp 12925–12935 DOI: 10.1021/jp803050e

Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory Serena DeBeer George, Taras Petrenko and Frank Neese pp 12936–12943 DOI: 10.1021/jp803174m

Comprehensive Study on the Solvation of Mono- and Divalent Metal Cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+ J. Srinivasa Rao, T. C. Dinadayalane, Jerzy Leszczynski and G. Narahari Sastry pp 12944–12953 DOI: 10.1021/jp8032325 Supporting Info

Role of Short-Range Electrostatics in Torsional Potentials Michael G. Darley and Paul L. A. Popelier pp 12954–12965 DOI: 10.1021/jp803271w Supporting Info

Topological Analysis of the Reaction of Uranium Ions (U+, U2+) with N2O in the Gas Phase Mohammad Esmail Alikhani, Maria del Carmen Michelini, Nino Russo and Bernard Silvi pp 12966–12974 DOI: 10.1021/jp803269j Supporting Info

Ab Initio Study of Intriguing Coordination Complexes: A Metal Field Theory Picture Nathalie Guihry, Vincent Robert and Frank Neese pp 12975–12979 DOI: 10.1021/jp803313x

Excitation Energies from Spin-Restricted Ensemble-Referenced Kohn−Sham Method: A State-Average Approach Andranik Kazaryan, Jeroen Heuver and Michael Filatov pp 12980–12988 DOI: 10.1021/jp8033837

Electron Transfer in the P450cam/PDX Complex. The QM/MM e-Pathway Frank Wallrapp, Diego Masone and Victor Guallar pp 12989–12994 DOI: 10.1021/jp803538u Supporting Info

No-Pair Bonding in Coinage Metal Dimers David Danovich, Michael Filatov pp 12995–13001 DOI: 10.1021/jp803667n

Water Dissociation on α1-Hafnium and Ytterbium Substituted Dawson Polyoxotungstates: A Density Functional Theory Study Etienne Derat, Emmanuel Lacte, Bernold Hasenknopf, Serge Thorimbert and Max Malacria pp 13002–13005 DOI: 10.1021/jp8038362 Supporting Info

Origins of Stereoselectivity in the Diels−Alder Addition of Chiral Hydroxyalkyl Vinyl Ketones to Cyclopentadiene: A Quantitative Computational Study Snezhana M. Bakalova and Jose Kaneti pp 13006–13016 DOI: 10.1021/jp803701y Supporting Info

Controlling S1/S0 Decay and the Balance between Photochemistry and Photostability in Benzene: A Direct Quantum Dynamics Study Benjamin Lasorne, Michael J. Bearpark, Michael A. Robb and Graham A. Worth pp 13017–13027 DOI: 10.1021/jp803740a Supporting Info

Oxidation of Cyclohexane by a High-Valent Iron Bispidine Complex: A Combined Experimental and Computational Mechanistic Study Peter Comba, Martin Maurer and Prabha Vadivelu pp 13028–13036 DOI: 10.1021/jp8037895 Supporting Info

Spectroscopic and Computational Studies of (μ-Oxo)(μ-1,2-peroxo)diiron(III) Complexes of Relevance to Nonheme Diiron Oxygenase Intermediates Adam T. Fiedler, Xiaopeng Shan, Mark P. Mehn, Jzsef Kaizer, Stphane Torelli, Jonathan R. Frisch, Masahito Kodera and Lawrence Que, Jr. pp 13037–13044 DOI: 10.1021/jp8038225 Supporting Info

Application of the Valence Bond Mixing Configuration Diagrams to Hypervalency in Trihalide Anions: A Challenge to the Rundle−Pimentel Model Benot Braïda and Philippe C. Hiberty pp 13045–13052 DOI: 10.1021/jp803808e

Calculating Chemically Accurate Redox Potentials for Engineered Flavoproteins from Classical Molecular Dynamics Free Energy Simulations Benedict M. Sattelle and Michael J. Sutcliffe pp 13053–13057 DOI: 10.1021/jp803859j

Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450 Patrik Rydberg, Ulf Ryde and Lars Olsen pp 13058–13065 DOI: 10.1021/jp803854v Supporting Info

Silabutadienes. Internal Rotations and π-Conjugation. A Density Functional Theory Study Hong-Wei Xi, Miriam Karni and Yitzhak Apeloig pp 13066–13079 DOI: 10.1021/jp803837h Supporting Info

Structure and Bonding in Cyclic Isomers of B2AlHnm (n = 3−6, m = −2 to +1): A Comparative Study with B3Hnm, BAl2Hnm and Al3Hnm Dibyendu Mallick, Pattiyil Parameswaran and Eluvathingal D. Jemmis pp 13080–13087 DOI: 10.1021/jp803894t Supporting Info

Bonded Exciplex Formation: Electronic and Stereoelectronic Effects Yingsheng Wang, Olesya Haze, Joseph P. Dinnocenzo, Samir Farid, Ramy S. Farid and Ian R. Gould pp 13088–13094 DOI: 10.1021/jp8041445 Supporting Info

Interpretation of the Electronic Spectra of Four Disilanes Mari Carmen Piqueras, Ral Crespo and Josef Michl pp 13095–13101 DOI: 10.1021/jp804677v

Combined Experimental and Theoretical Approach To Understand the Reactivity of a Mononuclear Cu(II)−Hydroperoxo Complex in Oxygenation Reactions Takashi Kamachi, Yong-Min Lee, Tomonori Nishimi, Jaeheung Cho, Kazunari Yoshizawa and Wonwoo Nam pp 13102–13108 DOI: 10.1021/jp804804j Supporting Info

Correction of Pre-Steady-State KIEs for Isotopic Impurities and the Consequences of Kinetic Isotope Fractionation Sam Hay, Christopher R. Pudney, Parvinder Hothi and Nigel S. Scrutton pp 13109–13115 DOI: 10.1021/jp805107n Supporting Info

Importance Sampling as an Efficient Strategy for the Conformational Analysis of Flexible Molecules Noham Weinberg, Manjinder Dhaliwal, Christopher Reilly, Essex Edwards and Saul Wolfe pp 13116–13120 DOI: 10.1021/jp805417k

Dissociation of Acetone Radical Cation (CH3COCH3+· → CH3CO+ + CH3·): An Ab Initio Direct Classical Trajectory Study of the Energy Dependence of the Branching Ratio Jia Zhou and H. Bernhard Schlegel pp 13121–13127 DOI: 10.1021/jp8057492

Compound I in Heme Thiolate Enzymes: A Comparative QM/MM Study Kyung-Bin Cho, Hajime Hirao, Hui Chen, Maria Angels Carvajal, Shimrit Cohen, Etienne Derat, Walter Thiel and Sason Shaik pp 13128–13138 DOI: 10.1021/jp806770y Supporting Info

Influence of Ligands on the Dynamics of Hydrogen Elimination in Cationic Complexes of Co and Rh Rong Xu, Maik Bittner, Gnter Klatt and Horst Kppel pp 13139–13148 DOI: 10.1021/jp807676n

QM/MM Modeling of Benzene Hydroxylation in Human Cytochrome P450 2C9 Christine M. Bathelt, Adrian J. Mulholland and Jeremy N. Harvey pp 13149–13156 DOI: 10.1021/jp8016908

A VB/MM View of the Identity SN2 Valence-Bond State Correlation Diagram in Aqueous Solution Avital Sharir-Ivry and Avital Shurki pp 13157–13163 DOI: 10.1021/jp801722e Supporting Info

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) Andrew T. B. Gilbert, Nicholas A. Besley and Peter M. W. Gill pp 13164–13171 DOI: 10.1021/jp801738f

Resonance Raman Characterization of the Peroxo and Hydroperoxo Intermediates in Cytochrome P450 Ilia G. Denisov, Piotr J. Mak, Thomas M. Makris, Stephen G. Sligar and James R. Kincaid pp 13172–13179 DOI: 10.1021/jp8017875 Supporting Info

Theoretical Studies of [MYR2]n Isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3): Structures and Energetics of Monomeric and Dimeric Compounds (n = 1, 2) Alexey Y. Timoshkin, Henry F. Schaefer,, III pp 13180–13196 DOI: 10.1021/jp801799f Supporting Info

Spin Coupling and Resonance Marcin Zielinski and Joop H. van Lenthe pp 13197–13202 DOI: 10.1021/jp801780u

Direct Evaluation of Cyclic Contributions to the π Energy of Conjugated Hydrocarbons from Strongly Localized Zero-Order Pictures Jean-Paul Malrieu, Mickal Gicquel, Patrick W. Fowler, Christine Lepetit, Jean-Louis Heully and Remi Chauvin pp 13203–13214 DOI: 10.1021/jp802839n Supporting Info

Gaseous Rust: Thermochemistry of Neutral and Ionic Iron Oxides and Hydroxides in the Gas Phase Detlef Schrder pp 13215–13224 DOI: 10.1021/jp8030804

Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree−Fock and Møller−Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches Ambili S. Menon and Leo Radom pp 13225–13230 DOI: 10.1021/jp803064k Supporting Info

Analysis of Hckel’s [4n + 2] Rule through Electronic Delocalization Measures Ferran Feixas, Eduard Matito, Miquel Sol and Jordi Poater pp 13231–13238 DOI: 10.1021/jp803745f Supporting Info

Inertial Effects on the Intramolecular Vibrational Energy Redistribution and Nonadiabatic Photoisomerization of a 2,3-Substituted 1,3-Butadiene: A Quasi-Classical CASSCF Dynamics Study Tony Montagnese, Franois Ogliaro, Sarah Wilsey and Michael J. Bearpark pp 13239–13243 DOI: 10.1021/jp803751b Supporting Info

Prototypical Triplet Alkyl Phosphonatocarbenes Adelina Nemirowski, Hans Peter Reisenauer, Jaroslaw Romanski, Grzegorz Mloston and Peter R. Schreiner pp 13244–13248 DOI: 10.1021/jp803811s Supporting Info

The Nature of Resonance in Allyl Ions and Radical Mathieu Linares, Stphane Humbel and Benot Brada pp 13249–13255 DOI: 10.1021/jp8038169

Hckel-Lewis Projection Method: A “Weights Watcher” for Mesomeric Structures Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Goudard and Stphane Humbel pp 13256–13262 DOI: 10.1021/jp803813e

Issue 51

Solute−Solvent Interactions Determine the Effect of External Electric Field on the Intensity of Molecular Absorption Spectra Oleg V. Prezhdo, Wojciech Boszczyk, Valentyna V. Zubkova and Victor V. Prezhdo pp 13263–13266 DOI: 10.1021/jp807857m Supporting Info

Photodissociation Dynamics of Formaldehyde Initiated at the T1/S0 Minimum Energy Crossing Configurations Benjamin C. Shepler, Evgeny Epifanovsky, Peng Zhang, Joel M. Bowman, Anna I. Krylov and Keiji Morokuma pp 13267–13270 DOI: 10.1021/jp808410p

Observation of H2 Aggregation onto a Doubly Charged Anion in a Temperature-Controlled Ion Trap Xue-Bin Wang, Xiao-Peng Xing and Lai-Sheng Wang pp 13271–13274 DOI: 10.1021/jp808769m

310 nm Irradiation of Atmospherically Relevant Concentrated Aqueous Nitrate Solutions: Nitrite Production and Quantum Yields Maryuri Roca, James Zahardis, Jason Bone, Mohamed El-Maazawi and Vicki H. Grassian pp 13275–13281 DOI: 10.1021/jp809017b

EDOT-Type Materials: Planar but Not Rigid Begoa Milin Medina, Dorothee Wasserberg, Stefan C. J. Meskers, Elena Mena-Osteritz, Peter Buerle and Johannes Gierschner pp 13282–13286 DOI: 10.1021/jp809632z

Slow Electron Velocity-Map Imaging of Negative Ions: Applications to Spectroscopy and Dynamics Daniel M. Neumark pp 13287–13301 DOI: 10.1021/jp807182q

An Examination of the Expectation Value Profiles for Average Stretch and Momentum in O−H and O−D Bonds of the HOD Molecule To Determine Their Role in Selective Photodissociation Manabendra Sarma, S. Adhikari and Manoj K. Mishra pp 13302–13307 DOI: 10.1021/jp803690r

Excited State Characteristics of 6-Azauracil in Acetonitrile: Drastically Different Relaxation Mechanism from Uracil Takashi Kobayashi, Yosuke Harada, Tadashi Suzuki and Teijiro Ichimura pp 13308–13315 DOI: 10.1021/jp803096j

AlnBi Clusters: Transitions Between Aromatic and Jellium Stability Charles E. Jones, Jr., Pene A. Clayborne, J. Ulises Reveles, Joshua J. Melko, Ujjwal Gupta, Shiv N. Khanna and A. W. Castleman, Jr. pp 13316–13325 DOI: 10.1021/jp804667d Supporting Info

Why Does trans-Azobenzene Have a Smaller Isomerization Yield for ππ* Excitation Than for nπ* Excitation? Shuai Yuan, Yusheng Dou, Weifeng Wu, Yun Hu and Jianshe Zhao pp 13326–13334 DOI: 10.1021/jp806227x Supporting Info

Application of the Moving Boundary Truncation Method to Reactive Scattering: H + H2, O + H2, O + HD Lucas R. Pettey and Robert E. Wyatt pp 13335–13342 DOI: 10.1021/jp8067014

Reversible Exciplex Formation Followed Charge Separation M. V. Petrova, A. I. Burshtein pp 13343–13351 DOI: 10.1021/jp807523h

Charge Separation in the Aerodynamic Breakup of Micrometer-Sized Water Droplets Lloyd W. Zilch, Joshua T. Maze, John W. Smith, George E. Ewing and Martin F. Jarrold pp 13352–13363 DOI: 10.1021/jp806995h

Accelerated and Efficient Photochemistry from Higher Excited Electronic States in Fulgide Molecules Thorben Cordes, Stephan Malkmus, Jessica A. DiGirolamo, Watson J. Lees, Artur Nenov, Regina de Vivie-Riedle, Markus Braun and Wolfgang Zinth pp 13364–13371 DOI: 10.1021/jp807097w Supporting Info

Absorption Spectrum of OH Radical in Water Daniel M. Chipman pp 13372–13381 DOI: 10.1021/jp807399b

Theoretical Investigation on the Stability of Ionic Formic Acid Clusters Leonardo Baptista, Diana P. P. Andrade, Alexandre Braga Rocha, Maria Luiza M. Rocco, Heloisa Maria Boechat-Roberty, Enio F. da Silveira, Edlson Clemente da Silva and Graciela Arbilla pp 13382–13392 DOI: 10.1021/jp807792s Supporting Info

Spectroscopic Identification of Higher-Order Rare Gas−Dihalogen Complexes with Different Geometries: He2,3···Br2 and He2,3···ICl David S. Boucher, Joshua P. Darr, David B. Strasfeld and Richard A. Loomis pp 13393–13401 DOI: 10.1021/jp808368j

Spectral Heterogeneity of PRODAN Fluorescence in Isotropic Solvents Revealed by Multivariate Photokinetic Analysis Brad A. Rowe, Carol A. Roach, Joanna Lin, Vincent Asiago, Olga Dmitrenko and Sharon L. Neal pp 13402–13412 DOI: 10.1021/jp802260y Supporting Info

11Bu (S2) and 21Ag (S1) Fluorescence and the 21Ag State of α,ω-Dithienylbutadiene and α,ω-Dithienylethylene Takao Itoh and Minoru Yamaji pp 13413–13418 DOI: 10.1021/jp804592m

Spectroscopy, Metastability, and Single and Double Ionization of AlCl V. Brites, D. Hammoutne and M. Hochlaf pp 13419–13426 DOI: 10.1021/jp805508f

Spectroscopic Evidence of Jet-Cooled o-Chloro-α-Methylbenzyl Radical in Corona Excitation Hyeon Geun Ahn, Gi Woo Lee and Sang Kuk Lee pp 13427–13431 DOI: 10.1021/jp8081134

Determination of the Rate Constant for the NH2(X2B1) + NH2(X2B1) Reaction at Low Pressure and 293 K Mi-Kyung Bahng and R. Glen Macdonald pp 13432–13443 DOI: 10.1021/jp8083524

Enol Formation and Ring-Opening in OH-Initiated Oxidation of Cycloalkenes Giovanni Meloni, Talitha M. Selby, David L. Osborn and Craig A. Taatjes pp 13444–13451 DOI: 10.1021/jp808015f

Stoichiometric Network Analysis and Associated Dimensionless Kinetic Equations. Application to a Model of the Bray−Liebhafsky Reaction Guy Schmitz, Ljiljana Z. Kolar-Ani, Slobodan R. Ani and eljko D. upi pp 13452–13457 DOI: 10.1021/jp8056674 Supporting Info

Coherent Anti-Stokes Raman Scattering Microscopy of Samples Probed with Gaussian Volumes Michele Marrocco pp 13458–13462 DOI: 10.1021/jp805869s Supporting Info

Vibrational Signature of the Conformers in Tyramine Studied by IR Dip and Dispersed Fluorescence Spectroscopies Koji Makara, Kentaro Misawa, Mitsuhiko Miyazaki, Haruhiko Mitsuda, Shun-ichi Ishiuchi and Masaaki Fujii pp 13463–13469 DOI: 10.1021/jp806232x

Kinetic Modeling of Methyl Butanoate in Shock Tube Lam K. Huynh, Kuang C. Lin and Angela Violi pp 13470–13480 DOI: 10.1021/jp804358r

Deuterium NMR Study of Molecular Dynamics and Phase Transition in Acetonitrile Crystal You Suzuki, Masato Sato, Kazuyoshi Takanohashi, Tomonori Ida and Motohiro Mizuno pp 13481–13486 DOI: 10.1021/jp806445v

Origin of the OH Vibrational Blue Shift in the LiOH Crystal Kersti Hermansson, Grzegorz Gajewski and Pavlin D. Mitev pp 13487–13494 DOI: 10.1021/jp802426d

Reactions of Gold Atoms with Nitrous Oxide in Excess Argon: A Matrix Infrared Spectroscopic and Theoretical Study Ling Jiang, Masanori Kohyama, Masatake Haruta and Qiang Xu pp 13495–13499 DOI: 10.1021/jp8083925

Optical Emission Study of Radio-Frequency Excited Toluene Plasma Szetsen Lee, Shiao-Jun Liu and Rui-Ji Liang pp 13500–13506 DOI: 10.1021/jp807139x Supporting Info

Alanine Polypeptide Structural Fingerprints at Room Temperature: What Can Be Gained from Non-Harmonic Car−Parrinello Molecular Dynamics Simulations M.-P. Gaigeot pp 13507–13517 DOI: 10.1021/jp807550j

Vibrational Spectral Diffusion in Supercritical D2O from First Principles: An Interplay between the Dynamics of Hydrogen Bonds, Dangling OD Groups, and Inertial Rotation Bhabani S. Mallik and Amalendu Chandra pp 13518–13527 DOI: 10.1021/jp808089q

Metal−Metal Bonding and Structures of Metal String Complexes Cr3(dpa)4Cl2, Cr3(dpa)4(NCS)2, and [Cr3(dpa)4Cl2](PF6) from IR, Raman, and Surface-Enhanced Raman Spectra Chung-Jen Hsiao, Szu-Hsueh Lai, I-Chia Chen, Wen-Zhen Wang and Shie-Ming Peng pp 13528–13534 DOI: 10.1021/jp8081326

The Kinetics of Tetramethylethene Ozonolysis: Decomposition of the Primary Ozonide and Subsequent Product Formation in the Condensed Phase Scott A. Epstein and Neil M. Donahue pp 13535–13541 DOI: 10.1021/jp807682y Supporting Info

Atmospheric Chemistry of 4:2 Fluorotelomer Iodide (n-C4F9CH2CH2I): Kinetics and Products of Photolysis and Reaction with OH Radicals and Cl Atoms Cora J. Young, Michael D. Hurley, Timothy J. Wallington and Scott A. Mabury pp 13542–13548 DOI: 10.1021/jp807322x Supporting Info

Identification of Combustion Intermediates in Low-Pressure Premixed Pyridine/Oxygen/Argon Flames Zhenyu Tian, Yuyang Li, Taichang Zhang, Aiguo Zhu and Fei Qi pp 13549–13555 DOI: 10.1021/jp8066537

Kinetics of the Gas-Phase Reactions of OH and NO3 Radicals and O3 with 1,4-Thioxane and 1,4-Dithiane Sara M. Aschmann, William D. Long and Roger Atkinson pp 13556–13565 DOI: 10.1021/jp8074018

Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals Karen Hemelsoet, Veronique Van Speybroeck and Michel Waroquier pp 13566–13573 DOI: 10.1021/jp801551c

Effect of Chlorin Structure on Theoretical Electronic Absorption Spectra and on the Energy Released by Porphyrin-Based Photosensitizers Marcela Palma, Gloria I. Crdenas-Jirn and M. Isabel Menndez Rodrguez pp 13574–13583 DOI: 10.1021/jp804350n Supporting Info

Calculation of Magnetically Induced Currents in Hydrocarbon Nanorings Stefan Taubert, Dage Sundholm, Jonas Juslius, Wim Klopper and Heike Fliegl pp 13584–13592 DOI: 10.1021/jp805086q Supporting Info

Atoms-in-Molecules Dual Parameter Analysis of Weak to Strong Interactions: Behaviors of Electronic Energy Densities versus Laplacian of Electron Densities at Bond Critical Points Waro Nakanishi, Satoko Hayashi and Kenji Narahara pp 13593–13599 DOI: 10.1021/jp8054763 Supporting Info

Complex Formation between Anisole and Boron Trifluoride: Structural and Binding Properties Tao Lin, Weijiang Zhang and Lichang Wang pp 13600–13608 DOI: 10.1021/jp805748b Supporting Info

Solvent Stokes’ Shifts Revisited: Application and Comparison of Thompson−Schweizer−Chandler−Song−Marcus Theories with Ooshika−Bakshiev−Lippert Theories William Kirk pp 13609–13621 DOI: 10.1021/jp806208w

First-Principles Prediction of Rate Coefficients for Free-Radical Cyclization Reactions at Selenium Sofia Lobachevsky, Carl H. Schiesser, Ching Yeh Lin and Michelle L. Coote pp 13622–13627 DOI: 10.1021/jp806535z Supporting Info

Proton Dynamics in Strong (Short) Intramolecular H-Bond. DFT Study of the KH Maleate Crystal Mikhail V. Vener, Alexey V. Manaev and Vladimir G. Tsirelson pp 13628–13632 DOI: 10.1021/jp806616q Supporting Info

DFT Study on the Selectivity of Complexation of Metal Cations with a Dioxadithia Crown Ether Ligand Jacek Korchowiec, Beata Korchowiec, Waldemar Priebe and Ewa Rogalska pp 13633–13640 DOI: 10.1021/jp8066052

Is the FeO2− Anion Bent or Linear? Zhen Hua Li, Yu Gong, Kangnian Fan and Mingfei Zhou pp 13641–13649 DOI: 10.1021/jp806990k

Density Functional Theory Study of Magnetic Coupling in the Gd12O18 Cluster Lixin Ning, Yongfan Zhang, Zhifeng Cui, Mario Italo Trioni and Gian Paolo Brivio pp 13650–13654 DOI: 10.1021/jp807015b

A Computational Study on the Mechanism of Intramolecular Oxo−Hydroxy Phototautomerism Driven by Repulsive πσ* State Bartosz Chmura, Michal F. Rode, Andrzej L. Sobolewski, Leszek Lapinski and Maciej J. Nowak pp 13655–13661 DOI: 10.1021/jp8070986 Supporting Info

Electric Dipole (Hyper)polarizabilities of Selected X2Y2 and X3Y3 (X = Al, Ga, In and Y = P, As): III−V Semiconductor Clusters. An ab Initio Comparative Study Panaghiotis Karamanis, Claude Pouchan and Jerzy Leszczynski pp 13662–13671 DOI: 10.1021/jp8071603

Proton Effects on Diazafluorene Derivatives with Sulfur-Rich Substituents, a Structural, Spectroscopic and Theoretical Study Lei Yu, Qin-Yu Zhu, Yong Zhang, Zhi-Xin Lei, Gai-Yan Niu and Jie Dai pp 13672–13678 DOI: 10.1021/jp8073283 Supporting Info

The Boron Buckyball and Its Precursors: An Electronic Structure Study Arta Sadrzadeh, Olga V. Pupysheva, Abhishek K. Singh and Boris I. Yakobson pp 13679–13683 DOI: 10.1021/jp807406x

Energy Barriers in the Conversion of Bicyclobutane to gauche-1,3-Butadiene from the Anti-Hermitian Contracted Schrdinger Equation David A. Mazziotti pp 13684–13690 DOI: 10.1021/jp807978a

New Insights into the Use of (TD-)DFT for Geometries and Electronic Structures of Constrained π-Stacked Systems: [n.n]Paracyclophanes Petrina R. N. Kamya and Heidi M. Muchall pp 13691–13698 DOI: 10.1021/jp808144e Supporting Info

Graphene Terahertz Generators for Molecular Circuits and Sensors Norma L. Rangel and Jorge M. Seminario pp 13699–13705 DOI: 10.1021/jp808181n

Enhanced Enthalpies of Formation from Density Functional Theory through Molecular Reference States Edward N. Brothers and Gustavo E. Scuseria pp 13706–13711 DOI: 10.1021/jp8061652 Supporting Info

Atomic Properties of Element 113 and Its Adsorption on Inert Surfaces from ab Initio Dirac−Coulomb Calculations V. Pershina, A. Borschevsky, E. Eliav and U. Kaldor pp 13712–13716 DOI: 10.1021/jp8061306

Nearsightedness of Electronic Matter As Seen by a Physicist and a Chemist Richard F. W. Bader pp 13717–13728 DOI: 10.1021/jp806282j

Ab Initio Anharmonic Force Field and Rotational Analyses of Infrared Bands of Perchloryl Fluoride Elisabetta Can, Luciano Fusina, Manuele Lamarra, Riccardo Tarroni and Klaus Burczyk pp 13729–13736 DOI: 10.1021/jp806710q Supporting Info

Vibronic Effects in the 11Bu(11B2) Excited Singlet States of Oligothiophenes. Fluorescence Study of the 11Ag(11A1) ← 11Bu(11B2) Transition in Terms of DFT, TDDFT, and CASSCF Methods Marcin Andrzejak and Marek T. Pawlikowski pp 13737–13744 DOI: 10.1021/jp807752k

A Combined High-Resolution X-ray Powder Diffraction, Computational, and XPS Study of the Local Structure of Extra-Framework Copper Ions in Over-Exchanged Cu-MCM22 Zeolite Marco Milanesio, Gianluca Croce, Davide Viterbo, Heloise O. Pastore, Artur J. dos Santos Mascarenhas, Erica C. de Oliveira Munsignatti and Laura Meda p 13745 DOI: 10.1021/jp809906s Supporting Info