Journal of Physical Chemistry A v.116 no.13 2012

 

 

DYNAMICS, CLUSTERS, EXCITED STATES

Analysis of Some Reaction Pathways Active during Cyclopentadiene Pyrolysis

Carlo Cavallotti, Daniela Polino, Alessio Frassoldati, and Eliseo Ranzi

pp 3313–3324

Publication Date (Web): March 6, 2012 (Article)

DOI: 10.1021/jp212151p

Section:

Physical Organic Chemistry

KINETICS, SPECTROSCOPY

Role of O₂ + QOOH in Low-Temperature Ignition of Propane. 1. Temperature and Pressure Dependent Rate Coefficients

C. Franklin Goldsmith, William H. Green, and Stephen J. Klippenstein

pp 3325–3346

Publication Date (Web): January 17, 2012 (Article)

DOI: 10.1021/jp210722w

Section:

Physical Organic Chemistry

Hydrogen-Bond Strengthening upon Photoinduced Electron Transfer in Ruthenium–Anthraquinone Dyads Interacting with Hexafluoroisopropanol or Water

Jihane Hankache, David Hanss, and Oliver S. Wenger

pp 3347–3358

Publication Date (Web): March 21, 2012 (Article)

DOI: 10.1021/jp300090n

Section:

Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes

Restricted Photochemistry in the Molecular Solid State: Structural Changes on Photoexcitation of Cu(I) Phenanthroline Metal-to-Ligand Charge Transfer (MLCT) Complexes by Time-Resolved Diffraction

Anna Makal, Jason Benedict, Elzbieta Trzop, Jesse Sokolow, Bertrand Fournier, Yang Chen, Jarosław A. Kalinowski, Tim Graber, Robert Henning, and Philip Coppens

pp 3359–3365

Publication Date (Web): March 5, 2012 (Article)

DOI: 10.1021/jp300313s

Section:

Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes

Theoretical Characterization of Absorption and Emission Spectra of an Asymmetric Porphycene

Zhenggang Lan, Santi Nonell, and Mario Barbatti

pp 3366–3376

Publication Date (Web): March 6, 2012 (Article)

DOI: 10.1021/jp300888a

Section:

Physical Organic Chemistry

Radiation Products at 77 K in Trehalose Single Crystals: EMR and DFT Analysis

Mihaela Adeluta Tarpan, Hendrik De Cooman, Eli Olaug Hole, Michel Waroquier, and Freddy Callens

pp 3377–3387

Publication Date (Web): March 5, 2012 (Article)

DOI: 10.1021/jp300979g

Section:

Physical Organic Chemistry

Matrix Isolation Spectroscopic and Theoretical Study of Carbon Dioxide Activation by Titanium Oxide Molecules

Jia Zhuang, Zhen Hua Li, Kangnian Fan, and Mingfei Zhou

pp 3388–3395

Publication Date (Web): March 15, 2012 (Article)

DOI: 10.1021/jp301025n

Section:

Catalysis, Reaction Kinetics, and Inorganic Reaction Mechanisms

Generation, Spectroscopy, and Structure of Cyanoformyl Chloride and Cyanoformyl Bromide, XC(O)CN

Tibor Pasinszki, Gábor Vass, Dieter Klapstein, and Nicholas P. C. Westwood

pp 3396–3403

Publication Date (Web): March 12, 2012 (Article)

DOI: 10.1021/jp301528q

Section:

Optical, Electron, and Mass Spectroscopy and Other Related Properties

ATMOSPHERIC, ENVIRONMENTAL AND GREEN CHEMISTRY

Electro-Fenton and Photoelectro-Fenton Degradation of Sulfanilic Acid Using a Boron-Doped Diamond Anode and an Air Diffusion Cathode

Abdellatif El-Ghenymy, José Antonio Garrido, Francesc Centellas, Conchita Arias, Pere Lluís Cabot, Rosa María Rodríguez, and Enric Brillas

pp 3404–3412

Publication Date (Web): March 12, 2012 (Article)

DOI: 10.1021/jp300442y

Section:

Electrochemistry

MOLECULAR STRUCTURE, QUANTUM CHEMISTRY, GENERAL THEORY

Modifying the Fullerene Surface Using Endohedral Noble Gas Atoms: Density Functional Theory Based Molecular Dynamics Study of C₇₀O₃

Andrzej Bil and Carole A. Morrison

pp 3413–3419

Publication Date (Web): March 12, 2012 (Article)

DOI: 10.1021/jp210529y

Section:

General Physical Chemistry

Experimental and Theoretical Charge Density Studies of 8-Hydroxyquinoline Cocrystallized with Salicylic Acid

Thanh Ha Nguyen, Paul W. Groundwater, James A. Platts, and David E. Hibbs

pp 3420–3427

Publication Date (Web): February 13, 2012 (Article)

DOI: 10.1021/jp2108076

Section:

Physical Organic Chemistry

Tautomeric and Conformational Properties of Benzoylacetone, CH₃–C(O)–CH₂–C(O)–C₆H₅: Gas-Phase Electron Diffraction and Quantum Chemical Study

Natalya V. Belova, Georgiy V. Girichev, Heinz Oberhammer, Trang Nguen Hoang, and Sergey A. Shlykov

pp 3428–3435

Publication Date (Web): March 5, 2012 (Article)

DOI: 10.1021/jp2118967

Section:

Physical Organic Chemistry

Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme

Matthew D. Wodrich, Clémence Corminboeuf, and Steven E. Wheeler

pp 3436–3447

Publication Date (Web): March 2, 2012 (Article)

DOI: 10.1021/jp212209q

Section:

Thermodynamics, Thermochemistry, and Thermal Properties

Fulvenallenyl Cation (C₇H₅⁺) and Its Complex with an Argon Atom: Results of High-Level Quantum-Chemical Calculations

Peter Botschwina and Rainer Oswald

pp 3448–3453

Publication Date (Web): March 1, 2012 (Article)

DOI: 10.1021/jp212376j

Section:

Physical Organic Chemistry

On the Equivalence of Conformational and Enantiomeric Changes of Atomic Configuration for Vibrational Circular Dichroism Signs

Mojgan Heshmat, Valentin Paul Nicu, and Evert Jan Baerends

pp 3454–3464

Publication Date (Web): March 1, 2012 (Article)

DOI: 10.1021/jp212545z

Section:

Physical Organic Chemistry

Calculation of Magnetic Couplings in Hydrogen-Bonded Cu(II) Complexes Using Density Functional Theory

Nuno A. G. Bandeira and Boris Le Guennic

pp 3465–3473

Publication Date (Web): March 8, 2012 (Article)

DOI: 10.1021/jp300618v

Section:

General Physical Chemistry

Structure and Bonding in Coinage Metal Halide Clusters M_nX_n, M = Cu, Ag, Au; X = Br, I; n = 1–6

F. Rabilloud

pp 3474–3480

Publication Date (Web): March 20, 2012 (Article)

DOI: 10.1021/jp300756h

Section:

General Physical Chemistry

Analytic Calculation of Isotropic Hyperfine Structure Constants Using the Normalized Elimination of the Small Component Formalism

Michael Filatov, Wenli Zou, and Dieter Cremer

pp 3481–3486

Publication Date (Web): March 16, 2012 (Article)

DOI: 10.1021/jp301224u

Section:

General Physical Chemistry

Substituent Effects on Cl···N, S···N, and P···N Noncovalent Bonds

Upendra Adhikari and Steve Scheiner

pp 3487–3497

Publication Date (Web): March 6, 2012 (Article)

DOI: 10.1021/jp301288e

Section:

General Physical Chemistry

Antioxidant Properties of β-Carotene Isomers and Their Role in Photosystems: Insights from Ab Initio Simulations

Javier Cerezo, José Zúñiga, Adolfo Bastida, and Alberto Requena , José Pedro Cerón-Carrasco , Leif A. Eriksson

pp 3498–3506

Publication Date (Web): March 9, 2012 (Article)

DOI: 10.1021/jp301485k