Table of Contents

August 17, 2000
Volume 104, Issue 32
Pages 7409-7710
For Selected Content:

ARTICLES
DYNAMICS AND RELAXATION

Simulation of a Liquid State Photoinduced Enol-Keto Tautomerization Involving Long-Range Proton Transfer

J. D. Geerlings, C. A. G. O. Varma, and M. C. van Hemert
pp 7409–7419
Publication Date (Web): July 20, 2000 (Article)
DOI: 10.1021/jp000664v

Water−Ethanol Mixtures at Different Compositions and Temperatures. A Dieletric Relaxation Study

P. Petong, R. Pottel, and U. Kaatze
pp 7420–7428
Publication Date (Web): July 26, 2000 (Article)
DOI: 10.1021/jp001393r

Role of Hydrogen-Bonded Adducts in Excited-State Proton-Transfer Processes

J. Carlos Penedo, Manuel Mosquera, and Flor Rodríguez-Prieto
pp 7429–7441
Publication Date (Web): July 25, 2000 (Article)
DOI: 10.1021/jp001473v

SPECTROSCOPY, GASEOUS CLUSTERS, AND MOLECULAR BEAMS

The Electronic Spectroscopy of 2,2‘-Binaphthyl in Solution, Cryogenic Matrix and Supersonic Jet

Joanne L. Del Riccio, Fangtong Zhang, Anthony R. Lacey, and Scott H. Kable
pp 7442–7451
Publication Date (Web): July 26, 2000 (Article)
DOI: 10.1021/jp000166m

Mechanisms of Solvent Shifts, Pressure Shifts, and Inhomogeneous Broadening of the Optical Spectra of Dyes in Liquids and Low-Temperature Glasses

Indrek Renge
pp 7452–7463
Publication Date (Web): July 22, 2000 (Article)
DOI: 10.1021/jp000176n

A Hole-Burning Study of the Zero-Field Splitting of the Triplet Ground and Excited States of 2,2-Dinaphthylcarbene in n-Heptane and n-Hexane at 1.7 K

B. Kozankiewicz and M. AloshynaM. Orrit and Ph. TamaratA. D. Gudmundsdottir and M. S. Platz
pp 7464–7468
Publication Date (Web): July 20, 2000 (Article)
DOI: 10.1021/jp000453q

Hydrogen Bonds and Hydrogen-Bonded Chains in Complexes of 3-(Hydroxymethyl)-2,2‘-biphenol with N-Bases. FTIR and 1H NMR Studies

Grzegorz Wojciechowski, Grzegorz Schroeder, Georg Zundel, and Bogumil Brzezinski
pp 7469–7472
Publication Date (Web): July 21, 2000 (Article)
DOI: 10.1021/jp0008804

Colors of Ag+-Exchanged Zeolite A

Roland Seifert, Ruedi Rytz, and Gion Calzaferri
pp 7473–7483
Publication Date (Web): July 21, 2000 (Article)
DOI: 10.1021/jp000905z

Electronic Absorption Spectra of Neutral Pentacene (C22H14) and Its Positive and Negative Ions in Ne, Ar, and Kr Matrices

Thomas M. Halasinski, Douglas M. Hudgins, Farid Salama, and Louis J. AllamandolaThomas Bally
pp 7484–7491
Publication Date (Web): July 19, 2000 (Article)
DOI: 10.1021/jp0011544

KINETICS; ATMOSPHERIC AND ENVIRONMENTAL PHYSICAL CHEMISTRY

Stepwise and Concerted Pathways in Thermal and Photoinduced Electron-Transfer/Bond-Breaking Reactions

Cyrille Costentin, Marc Robert, and Jean-Michel Savéant
pp 7492–7501
Publication Date (Web): July 21, 2000 (Article)
DOI: 10.1021/jp994426f

Uptake of Gas-Phase SO2, H2S, and CO2 by Aqueous Solutions

J. Boniface, Q. Shi, Y. Q. Li, J. L. Cheung, O. V. Rattigan, and P. DavidovitsD. R. Worsnop, J. T. Jayne, and C. E. Kolb
pp 7502–7510
Publication Date (Web): July 20, 2000 (Article)
DOI: 10.1021/jp000479h

Molecular Orbital Model for Ion Polar-Molecule Capture Collisions

Ming Xu, Stephanie Dillon, J. Daniel Kimel, and Ralph C. Dougherty
pp 7511–7517
Publication Date (Web): July 21, 2000 (Article)
DOI: 10.1021/jp0005266

Kinetic Study of the External Heavy-Atom Quenching of Fluorescence in Liquid Solution under High Pressure

Masami Okamoto
pp 7518–7524
Publication Date (Web): July 21, 2000 (Article)
DOI: 10.1021/jp000535e

A Theoretical Analysis of the Reaction between Vinyl and Acetylene:  Quantum Chemistry and Solution of the Master Equation

James A. MillerStephen J. KlippensteinStruan H. Robertson
pp 7525–7536
Publication Date (Web): July 20, 2000 (Article)
DOI: 10.1021/jp000687+

Reaction-Path Dynamics Calculations of the NH3 + O(3P) Hydrogen Abstraction Reaction

J. Espinosa-García
pp 7537–7544
Publication Date (Web): July 20, 2000 (Article)
DOI: 10.1021/jp000908b

Determination of the Second-Order Rate Constant for the Reduction of Dopamine Quinone with Ascorbic Acid

David Sopchak and Barry Miller
pp 7545–7548
Publication Date (Web): July 20, 2000 (Article)
DOI: 10.1021/jp0010738

In-Phase Synchronization of Chemical and Mechanical Oscillations in Self-Oscillating Gels

Ryo Yoshida, Masami Tanaka, Satoko Onodera, Tomohiko Yamaguchi, and Etsuo Kokufuta
pp 7549–7555
Publication Date (Web): July 20, 2000 (Article)
DOI: 10.1021/jp0011600

Cavity Ring-Down Spectroscopy and Relative Rate Study of Reactions of HCO Radicals with O2, NO, NO2, and Cl2 at 295 K

Yuki Ninomiya, Masashi Goto, Satoshi Hashimoto, Yoshihisa Kagawa, Kazunari Yoshizawa, and Masahiro KawasakiTimothy J. Wallington and Michael D. Hurley
pp 7556–7564
Publication Date (Web): July 20, 2000 (Article)
DOI: 10.1021/jp001188b

Heterogeneous Interaction of SO2 on H2O2-Ice Films at 190−210 K

Liang Chu, Guowang Diao, and Liang T. Chu
pp 7565–7573
Publication Date (Web): July 15, 2000 (Article)
DOI: 10.1021/jp001323k

Reactivity of Gaseous XeF+ Ions with Acetonitrile. A Joint Mass Spectrometric and Theoretical Study of Isomeric C2H3NF+ and C2H3NXe+ Cations

Marina Attinà, Fulvio Cacace, Antonella Cartoni, and Marzio Rosi
pp 7574–7579
Publication Date (Web): July 20, 2000 (Article)
DOI: 10.1021/jp001823d

MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY

Ab Initio Gas-Phase Acidities of NaH, MgH2, and AlH3

Robert J. Hinde
pp 7580–7585
Publication Date (Web): July 21, 2000 (Article)
DOI: 10.1021/jp994138j

Ab Initio Topological Analysis of the Electronic Density in Proponium Cations

Nora Okulik, Nélida Peruchena, Pierre M. Esteves, Claudio Mota, and Alicia H. Jubert
pp 7586–7592
Publication Date (Web): July 20, 2000 (Article)
DOI: 10.1021/jp9941662

The Nature of Tunnel Splitting Mediated by Stacked Aromatics

Mikyung Lee, Michael J. Shephard, Steven M. Risser, Satyam Priyadarshy, Michael N. Paddon-Row, and David N. Beratan
pp 7593–7599
Publication Date (Web): July 20, 2000 (Article)
DOI: 10.1021/jp994372+

Heats of Formation of Hydrofluorocarbons Obtained by Gaussian-3 and Related Quantum Chemical Computations

Naomi L. Haworth, Michael H. Smith, George B. Bacskay, and John C. Mackie
pp 7600–7611
Publication Date (Web): July 21, 2000 (Article)
DOI: 10.1021/jp000475c

A Conformational Study of the α-l-Aspartate-Containing Dipeptide

Carlos Alemán
pp 7612–7616
Publication Date (Web): July 21, 2000 (Article)
DOI: 10.1021/jp000590n

Structures and Bonding in Silane Derivatives with One Alkali Atom

L. F. Pacios, O. Gálvez, and P. C. Gómez
pp 7617–7624
Publication Date (Web): July 19, 2000 (Article)
DOI: 10.1021/jp0008896

Origin of the Inversion of the Acidity Order for Haloacetic Acids on Going from the Gas Phase to Solution

Kenneth B. Wiberg, Simon Clifford, William L. Jorgensen, and Michael J. Frisch
pp 7625–7628
Publication Date (Web): July 20, 2000 (Article)
DOI: 10.1021/jp000944a

A Magnetic Resonance Study of Complex Formation between the Neutral Phenalenyl Radical and Alkali Metal Ions in Dilute Alcohol Solutions

David W. Dwyer, Michael F. Ciraolo, David C. Gilbert, and David C. Doetschman
pp 7629–7634
Publication Date (Web): July 20, 2000 (Article)
DOI: 10.1021/jp0009857

The Electron Localization Function Signature of the Amide Bond Exhibits Nitrogen Lone Pair Character

D. B. Chesnut
pp 7635–7638
Publication Date (Web): July 20, 2000 (Article)
DOI: 10.1021/jp000998k

Intermolecular Reactivity Trends Using the Concept of Group Softness

Sailaja Krishnamurty and Sourav Pal
pp 7639–7645
Publication Date (Web): July 21, 2000 (Article)
DOI: 10.1021/jp0010280

Theoretical Study on the Reaction Mechanism of CO2 with Mg

Der-Yan Hwang and Alexander M. Mebel
pp 7646–7650
Publication Date (Web): July 26, 2000 (Article)
DOI: 10.1021/jp0010839

Energetics of Br−H−Br- Formation from HBr Dimer Anion:  An ab Initio Study

A. Rauk and D. A. Armstrong
pp 7651–7658
Publication Date (Web): July 22, 2000 (Article)
DOI: 10.1021/jp001151r

M3+ Lanthanide Cation Solvation by Acetonitrile:  The Role of Cation Size, Counterions, and Polarization Effects Investigated by Molecular Dynamics and Quantum Mechanical Simulations

M. Baaden, F. Berny, C. Madic, and G. Wipff
pp 7659–7671
Publication Date (Web): July 25, 2000 (Article)
DOI: 10.1021/jp001352v

Energy Barriers for Alkaline Hydrolysis of Carboxylic Acid Esters in Aqueous Solution by Reaction Field Calculations

Chang-Guo Zhan, Donald W. Landry, and Rick L. Ornstein
pp 7672–7678
Publication Date (Web): July 21, 2000 (Article)
DOI: 10.1021/jp001459i

Molecular Geometries at Sixth Order Møller−Plesset Perturbation Theory. At What Order Does MP Theory Give Exact Geometries?

Yuan He and Dieter Cremer
pp 7679–7688
Publication Date (Web): July 26, 2000 (Article)
DOI: 10.1021/jp0014770

Gas-Phase Molecular Structure of Corannulene, C20H10. An Electron-Diffraction Study Augmented by ab Initio and Normal Coordinate Calculations

Lise Hedberg, Kenneth Hedberg, Pei-chao Cheng, and Lawrence T. Scott
pp 7689–7694
Publication Date (Web): July 22, 2000 (Article)
DOI: 10.1021/jp0015527

GENERAL PHYSICAL CHEMISTRY

Bifurcation Structure in the Hydrogen Peroxide−Sulfite System

Ichiro Hanazaki, Nobuko Ishibashi, Hiroko Mori, and Yoshifumi Tanimoto
pp 7695–7699
Publication Date (Web): July 19, 2000 (Article)
DOI: 10.1021/jp0012045

Dipolar-Chemical Shift and Rotational Resonance 13C NMR Studies of the Carboxyl−Methylene Carbon Spin Pair in Solid Phenylacetic Acid and Potassium Hydrogen Bisphenylacetate

David L. Bryce and Roderick E. Wasylishen
pp 7700–7710
Publication Date (Web): July 21, 2000 (Article)
DOI: 10.1021/jp0013661
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