The Journal of Physical Chemistry A: Volume 112, Issue 5 (ACS Publications)

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February 7, 2008

Volume 112, Issue 5

Pages 783-1094

About the Cover: Two crystal structures of bromine clathrate hydrate compound consisting of bromine molecules trapped in a lattice of polyhedral water cages, revealed through resonance Raman microscopy. Shown are the experimental spectra and cage structures of the single crystals: tetragonal (upper panel) and cubic (lower panel). D, T, P, H are standard notations for the convex polyhedra formed by hydrogen- bonded water molecules. See page 787. View the article.

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LETTERS

Patterns of the Ferrocyanide−Iodate−Sulfite Reaction Revisited: The Role of Immobilized Carboxylic Functions

István Szalai and Patrick De Kepper

pp 783–786

Publication Date (Web): January 16, 2008 (Letter)

DOI: 10.1021/jp711849m

Abstract | Supporting Info

Polymorphism in Br₂ Clathrate Hydrates

I. U. Goldschleger, G. Kerenskaya, K. C. Janda, and V. A. Apkarian

pp 787–789

Publication Date (Web): January 09, 2008 (Letter)

DOI: 10.1021/jp077562q

Resonance Hyper-Raman Scattering of Fullerene C₆₀ Microcrystals

Katsuyoshi Ikeda and Kohei Uosaki

pp 790–793

Publication Date (Web): January 11, 2008 (Letter)

DOI: 10.1021/jp710147g

Fast and Reliable Theoretical Determination of pK_a* for Photoacids

Denis Jacquemin, Eric A. Perpète, Ilaria Ciofini, and Carlo Adamo

pp 794–796

Publication Date (Web): January 16, 2008 (Letter)

DOI: 10.1021/jp7105814

ARTICLES
DYNAMICS, CLUSTERS, EXCITED STATES

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

Publication Date (Web): January 15, 2008 (Article)

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

Publication Date (Web): January 16, 2008 (Article)

DOI: 10.1021/jp075855d

Abstract | 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

Publication Date (Web): January 15, 2008 (Article)

DOI: 10.1021/jp076513a

Abstract | 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

Publication Date (Web): January 12, 2008 (Article)

DOI: 10.1021/jp076581x

KINETICS, SPECTROSCOPY

Response Dynamics to Pulsed Perturbations of the Hydrogen Peroxide−Thiosulfate−Cu²⁺ Reaction

Oldřich Pešek, Vlasta Kofránková, Lenka Schreiberová, and Igor Schreiber

pp 826–832

Publication Date (Web): January 16, 2008 (Article)

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

Publication Date (Web): January 12, 2008 (Article)

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

Publication Date (Web): January 11, 2008 (Article)

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

Publication Date (Web): January 15, 2008 (Article)

DOI: 10.1021/jp710740a

Abstract | 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

Publication Date (Web): January 11, 2008 (Article)

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

Publication Date (Web): January 16, 2008 (Article)

DOI: 10.1021/jp077475y

Abstract | 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

Publication Date (Web): January 10, 2008 (Article)

DOI: 10.1021/jp077542o

Abstract | 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

Publication Date (Web): January 16, 2008 (Article)

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

Publication Date (Web): January 16, 2008 (Article)

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

Publication Date (Web): January 15, 2008 (Article)

DOI: 10.1021/jp076228r

Abstract | 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

Publication Date (Web): January 16, 2008 (Article)

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

Publication Date (Web): January 12, 2008 (Article)

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

Publication Date (Web): January 11, 2008 (Article)

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

Publication Date (Web): January 12, 2008 (Article)

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

Publication Date (Web): January 15, 2008 (Article)

DOI: 10.1021/jp7098587

Abstract | Supporting Info

ATMOSPHERIC, ENVIRONMENTAL AND GREEN CHEMISTRY

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

Publication Date (Web): January 15, 2008 (Article)

DOI: 10.1021/jp075419r

Sticking Coefficient and Processing of Water Vapor on Organic-Coated Nanoaerosols

Purnendu Chakraborty and Michael R. Zachariah

pp 966–972

Publication Date (Web): January 15, 2008 (Article)

DOI: 10.1021/jp076442f

MOLECULAR STRUCTURE, QUANTUM CHEMISTRY, GENERAL THEORY

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

Publication Date (Web): January 16, 2008 (Article)

DOI: 10.1021/jp075487d

Abstract | Supporting Info

Sigma Stellation: A Design Strategy for Electron Boxes

Karl K. Irikura

pp 983–988

Publication Date (Web): January 10, 2008 (Article)

DOI: 10.1021/jp710372p

Abstract | 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

Publication Date (Web): January 12, 2008 (Article)

DOI: 10.1021/jp075777u

Abstract | 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

Publication Date (Web): January 16, 2008 (Article)

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

Publication Date (Web): January 16, 2008 (Article)

DOI: 10.1021/jp076404w

Abstract | Supporting Info

Identification of the Matrix Shift: A Fingerprint for Neutral Neon Complex?

Yuriko Taketsugu, Takeshi Noro, and Tetsuya Taketsugu

pp 1018–1023

Publication Date (Web): January 15, 2008 (Article)

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

Publication Date (Web): January 15, 2008 (Article)

DOI: 10.1021/jp077558e

Abstract | 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

Publication Date (Web): January 15, 2008 (Article)

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

Publication Date (Web): January 16, 2008 (Article)

DOI: 10.1021/jp709896w

Abstract | 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

Publication Date (Web): January 15, 2008 (Article)

DOI: 10.1021/jp075814h

Abstract | Supporting Info

Multicoefficient Density Functional Theory (MC−DFT)

Jien-Lian Chen, Yi-Lun Sun, Kuo-Jui Wu, and Wei-Ping Hu

pp 1064–1070

Publication Date (Web): January 16, 2008 (Article)

DOI: 10.1021/jp0758871

Abstract | 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

Publication Date (Web): January 16, 2008 (Article)

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 Ko

a

pp 1076–1084

Publication Date (Web): January 09, 2008 (Article)

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

Publication Date (Web): January 16, 2008 (Article)

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

Publication Date (Web): January 15, 2008 (Article)

DOI: 10.1021/jp7103165

Abstract | Supporting Info

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