Journal of Physical Chemistry, 2003, V 107, N 44, November 6.


LETTERS

The Nonexistence of Repulsive 1,3-Diaxial Interactions in Monosubstituted Cyclohexanes Fernando Cortes-Guzman, Jesus Hernandez-Trujillo, and Gabriel Cuevas pp 9253 - 9256;
ARTICLES

DYNAMICS AND RELAXATION
Energy Requirements for Inverted CIDEP in Reactions between eaq- or Radical Anions and Phenoxyl Radicals Takatoshi Ichino and Richard W. Fessenden pp 9257 - 9268; Photoinduced Multistep Energy and Electron Transfer in an Oligoaniline-Oligo(p-phenylene vinylene)-Fullerene Triad Alicia Marcos Ramos, Stefan C. J. Meskers, Paul A. van Hal, Joop Knol, J. C. Hummelen, and Rene A. J. Janssen pp 9269 - 9283; Competition between C-C and C-H Activation in Reactions of Neutral Yttrium Atoms with Cyclopropane and Propene Ryan Z. Hinrichs, Jonathan J. Schroden, and H. Floyd Davis pp 9284 - 9294; Competition between C-C and C-H Activation in Reactions of Neutral Yttrium Atoms with Four Butene Isomers Jonathan J. Schroden, Chia C. Wang, and H. Floyd Davis pp 9295 - 9300; Vibronic Participation of the Bridging Ligand in Electron Transfer and Delocalization: New Application of a Three-State Model in Pyrazine-Bridged Mixed-Valence Complexes of Trinuclear Ruthenium Clusters Casey H. Londergan and Clifford P. Kubiak pp 9301 - 9311;
SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS
Strong Similarities in the Local Hydration Environments of the Bromide Ion and the Cl-·CCl3 Ion-Radical Complex: Factors Contributing to Intramolecular Distortions in the Primary Hydration Shell William H. Robertson, Gary H. Weddle, and Mark A. Johnson pp 9312 - 9318; Photoelectron Spectroscopy and ab Initio Study of B3- and B4- Anions and Their Neutrals Hua-Jin Zhai, Lai-Sheng Wang, Anastassia N. Alexandrova, Alexander I. Boldyrev, and Vyacheslav G. Zakrzewski pp 9319 - 9328; Infrared Study of Weakly Bound Hydrogen Bonds in Crystalline Sodium Sulfanilate Dihydrate Yun-Hwan Cha, Robert G. Snyder, and Herbert L. Strauss pp 9329 - 9334; An Infrared and Theoretical Study about the "XCN" Band Formation: Reactivity of HNCO with NH3 Astrophysical Ice Laboratory Analogues and the Spontaneous Production of OCN- Sebastien Raunier, Thierry Chiavassa, Francis Marinelli, Alain Allouche, and Jean-Pierre Aycard pp 9335 - 9343; Computational Study of the Geometry and Properties of the Metcars Ti8C12 and Mo8C12 Hua Hou, James T. Muckerman, Ping Liu, and Jose A. Rodriguez pp 9344 - 9356;
KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY
Rate Constants for Reaction of CH2FCH2F (HFC-152) and CH3CHF2 (HFC-152a) with Hydroxyl Radicals Edmond W. Wilson, Jr., Adam M. Jacoby, Sheila J. Kukta, Lauren E. Gilbert, and William B. DeMore pp 9357 - 9361; Infrared Multiphoton Si Isotope Selective Dissociation of Phenyltrifluorosilane under Free Electron Laser Irradiation Andrei V. Chernyshev, Keiji Nomaru, Alexander K. Petrov, Evgeni N. Chesnokov, Sergey R. Gorelik, Leonid V. Kuibida, Rustam R. Akberdin, and Haruo Kuroda pp 9362 - 9367; Vacuum Ultraviolet Laser-Induced Fluorescence Detection of O(1S) Atom Produced in the 193 nm Photolysis of Ozone Kenshi Takahashi, Tomoki Nakayama, and Yutaka Matsumi pp 9368 - 9373; Reaction of Propargyl with Oxygen Feng Dong, Sufan Wang, and Fanao Kong pp 9374 - 9379;
MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY
First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO-RS Reveal an Inconsistency in the Slope of the pKa Scale Andreas Klamt, Frank Eckert, Michael Diedenhofen, and Michael E. Beck pp 9380 - 9386; Sigma Bond Activation by Cooperative Interaction: B+ + CH4 + nH2 Gregory I. Gellene pp 9387 - 9392; Modeling a Carbonyl Group Taking into Account Back-Donation Effects through the Effective Group Potential Method Fabienne Bessac, Fabienne Alary, Romuald Poteau, Jean-Louis Heully, and Jean-Pierre Daudey pp 9393 - 9402; Analysis of Electron Spectra of Carbon Allotropes (Diamond, Graphite, Fullerene) by Density Functional Theory Calculations Using the Model Molecules K. Endo, S. Koizumi, T. Otsuka, T. Ida, T. Morohashi, J. Onoe, A. Nakao, E. Z. Kurmaev, A. Moewes, and D. P. Chong pp 9403 - 9408; DFT Studies on Schiff Base Formation of Vitamin B6 Analogues Antoni Salva, Josefa Donoso, Juan Frau, and Francisco Munoz pp 9409 - 9414; Theoretical Study of the Structure and Bonding of a Metal-DNA Base Complex: Al-Guanine Anastassiia Moussatova, Marco-Vinicio Vazquez, Ana Martinez, O. Dolgounitcheva, V. G. Zakrzewski, J. V. Ortiz, David B. Pedersen, and Benoit Simard pp 9415 - 9421; New Criterion of Aromaticity and Implications for the (4n + 2) Rule Shogo Sakai pp 9422 - 9427; Aromatic Systems as Charge Insulators: Their Simultaneous Interaction with Anions and Cations Ibon Alkorta and Jose Elguero pp 9428 - 9433; Creating Three Pentacoordinated Carbons in a Six-Membered Ring. An Atoms-in-Molecules and Electron-Localization Function Study on the Trishomocyclopropenyl Cation and Phosphorus, Sulfur, Arsenic, and Selenium Analogues Nick Henry Werstiuk and Yi-Gui Wang pp 9434 - 9446; Isoguanine: From Base Pair to Tetrad Jiande Gu and Jerzy Leszczynski pp 9447 - 9455; Mechanisms of Ligand Exchange Reactions, A Quantum Chemical Study of the Reaction UO22+(Aq) + HF(Aq) UO2F+(Aq) + H+(Aq) Takashi Toraishi, Timofei Privalov, Bernd Schimmelpfennig, Ulf Wahlgren, and Ingmar Grenthe pp 9456 - 9462; Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate Amity Andersen and Emily A. Carter pp 9463 - 9478; Energetics and Structures of Adamantane and the 1- and 2-Adamantyl Radicals, Cations, and Anions Ge Yan, Nicole R. Brinkmann, and Henry F. Schaefer III pp 9479 - 9485; Neutral Cobalt-Carbonyl Bond Energy by Combined Threshold Photoelectron Photoion Coincidence and He(I) Photoelectron Spectroscopy Balint Sztaray, Laszlo Szepes, and Tomas Baer pp 9486 - 9490;
GENERAL PHYSICAL CHEMISTRY
UV-Induced Degradation Rates of 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB) Darren L. Williams, James C. Timmons, James D. Woodyard, Ken A. Rainwater, James M. Lightfoot, Ben R. Richardson, Caroline E. Burgess, and John L. Heh pp 9491 - 9494;