Journal of Physical Chemistry A v.115 n.31 2011

ISSN 1089-5639

DYNAMICS, CLUSTERS, EXCITED STATES

 

Isolated and Solvated Thioxanthone: A Photophysical Study

Vidisha Rai-Constapel, Susanne Salzmann, and Christel M. Marian

pp 8589–8596

Publication Date (Web): June 28, 2011 (Article)

DOI: 10.1021/jp2022456

 

Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes

Morpholine-Phthalocyanine (Donor–Acceptor) Construct: Photoinduced Intramolecular Electron Transfer and Triplet Formation from its Charge Separation State

Xian-Fu Zhang and Jing Wang

pp 8597–8603

Publication Date (Web): July 11, 2011 (Article)

DOI: 10.1021/jp202997e

 

Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes

Determination of the Rotational Diffusion Tensor of Porphycene by ¹³C and ¹H Spin Relaxation Methods

Piotr Bernatowicz

pp 8604–8607

Publication Date (Web): July 1, 2011 (Article)

DOI: 10.1021/jp204950c

 

Physical Organic Chemistry

KINETICS, SPECTROSCOPY

2-Chloroethylisocyanate. Thermal Decomposition and Spectroscopic Properties

Gustavo A. Mart nez C rdoba, Luis A. Ramos, Sonia E. Ulic, Jorge L. Jios, Carlos O. DellaV dova, Julieta Pepino, Maxi A. Burgos Paci, Gustavo A. Arg ello, Maofa Ge, Helmut Beckers, and Helge Willner

pp 8608–8615

Publication Date (Web): June 30, 2011 (Article)

DOI: 10.1021/jp2036197

 

Physical Organic Chemistry

Kinetics of the Self Reaction of Cyclohexyl Radicals

Ksenia A. Loginova and Vadim D. Knyazev

pp 8616–8622

Publication Date (Web): June 26, 2011 (Article)

DOI: 10.1021/jp204012w

 

Physical Organic Chemistry

Matrix Isolation Infrared Spectroscopic and Theoretical Study of the Reactions of Tantalum Oxide Molecules with Methanol

Guanjun Wang, Jia Zhuang, and Mingfei Zhou

pp 8623–8629

Publication Date (Web): July 11, 2011 (Article)

DOI: 10.1021/jp204359a

 

Catalysis, Reaction Kinetics, and Inorganic Reaction Mechanisms

Probing Ultrafast Dynamics in Adenine With Mid-UV Four-Wave Mixing Spectroscopies

Brantley A. West, Jordan M. Womick, and Andrew M. Moran

pp 8630–8637

Publication Date (Web): July 15, 2011 (Article)

DOI: 10.1021/jp204416m

 

Optical, Electron, and Mass Spectroscopy and Other Related Properties

Matrix Infrared Spectra and Density Functional Calculations of the H₂CCN and H₂CNC Radicals Produced from CH₃CN

Han-Gook Cho and Lester Andrews

pp 8638–8642

Publication Date (Web): July 7, 2011 (Article)

DOI: 10.1021/jp204887y

 

Physical Organic Chemistry

Magnetic Circular Dichroism and Absorption Spectra of Methylidyne in a Krypton Matrix

Jeremy J. Harrison and Bryce E. Williamson

pp 8643–8649

Publication Date (Web): July 1, 2011 (Article)

DOI: 10.1021/jp2048986

 

Optical, Electron, and Mass Spectroscopy and Other Related Properties

Pure Rotational Spectrum and Ring Inversion Tunnelling of Silacyclobutane

Jennifer van Wijngaarden, Ziqiu Chen, Cody W. van Dijk, and John L. Sorensen

pp 8650–8655

Publication Date (Web): July 5, 2011 (Article)

DOI: 10.1021/jp205006v

 

Optical, Electron, and Mass Spectroscopy and Other Related Properties

ATMOSPHERIC, ENVIRONMENTAL AND GREEN CHEMISTRY

High-Accuracy Measurements of OH^• Reaction Rate Constants and IR and UV Absorption Spectra: Ethanol and Partially Fluorinated Ethyl Alcohols

Vladimir L. Orkin, Victor G. Khamaganov, Larissa E. Martynova, and Michael J. Kurylo

pp 8656–8668

Publication Date (Web): June 28, 2011 (Article)

DOI: 10.1021/jp202099t

 

Physical Organic Chemistry

A Computational Study of the Oxidation of SO₂ to SO₃ by Gas-Phase Organic Oxidants

Theo Kurt n, Joseph R. Lane, Solvejg Jørgensen, and Henrik G. Kjaergaard

pp 8669–8681

Publication Date (Web): June 24, 2011 (Article)

DOI: 10.1021/jp203907d

 

Catalysis, Reaction Kinetics, and Inorganic Reaction Mechanisms

MOLECULAR STRUCTURE, QUANTUM CHEMISTRY, GENERAL THEORY

Theoretical Investigation into the Structural, Thermochemical, and Electronic Properties of the Decathio[10]circulene

Brian Napolion, Frank Hagelberg, Ming-Ju Huang, John D. Watts, T. M. Simeon, Derricka Vereen, Wilbur L. Walters, and Quinton L. Williams

pp 8682–8690

Publication Date (Web): June 27, 2011 (Article)

DOI: 10.1021/jp1122773

 

Physical Organic Chemistry

Computational Chemical Analysis of [FeFe] Hydrogenase H-Cluster Analogues To Discern Catalytically Relevant Features of the Natural Diatomic Ligand Configuration

Christopher H. Chang

pp 8691–8704

Publication Date (Web): June 17, 2011 (Article)

DOI: 10.1021/jp112296d

 

Enzymes

Theoretical Investigation of Adsorption of Molecular Oxygen on Small Copper Clusters

Xiuxiang Yuan, Liuxia Liu, Xin Wang, and Mingli Yang , Koblar Alan Jackson , Julius Jellinek

pp 8705–8712

Publication Date (Web): July 6, 2011 (Article)

DOI: 10.1021/jp200125t

 

Surface Chemistry and Colloids

About the Barriers to Reaction of CCl₄ with HFeOH and FeCl₂

Bojana Ginovska-Pangovska, Donald M. Camaioni, and Michel Dupuis

pp 8713–8720

Publication Date (Web): June 27, 2011 (Article)

DOI: 10.1021/jp2019928

 

Physical Organic Chemistry

Relativistic Effect on ⁷⁷Se NMR Chemical Shifts of Various Selenium Species in the Framework of Zeroth-Order Regular Approximation

Waro Nakanishi, Satoko Hayashi, Yoshifumi Katsura, and Masahiko Hada

pp 8721–8730

Publication Date (Web): June 28, 2011 (Article)

DOI: 10.1021/jp202278f

 

Magnetic Phenomena

New Way of Describing Static and Dynamic Deformations of the Jahn–Teller Type in Ring Molecules

Wenli Zou, Dmitry Izotov, and Dieter Cremer

pp 8731–8742

Publication Date (Web): July 8, 2011 (Article)

DOI: 10.1021/jp2041907

 

General Physical Chemistry

Charge Saturation and Neutral Substitutions in Halomethanes and Their Group 14 Analogues

Bernard K. Wittmaack, Chad Crigger, Matthew Guarino, and Kelling J. Donald

pp 8743–8753

Publication Date (Web): June 9, 2011 (Article)

DOI: 10.1021/jp204316h

 

General Physical Chemistry

Theoretical Study of 1,2-Hydride Shift Associated with the Isomerization of Glyceraldehyde to Dihydroxy Acetone by Lewis Acid Active Site Models

Rajeev S. Assary and Larry A. Curtiss

pp 8754–8760

Publication Date (Web): June 27, 2011 (Article)

DOI: 10.1021/jp204371g

 

Physical Organic Chemistry

Physical Properties of Thallium–Tellurium Based Thermoelectric Compounds Using First-Principles Simulations

Xiaoma Tao, Philippe Jund, Romain Viennois, and Jean-Claude T denac

pp 8761–8766

Publication Date (Web): July 7, 2011 (Article)

DOI: 10.1021/jp204592e

 

Electric Phenomena

Third-Order Nonlinear Optical Properties of Open-Shell Supermolecular Systems Composed of Acetylene Linked Phenalenyl Radicals

Masayoshi Nakano, Ryohei Kishi, Kyohei Yoneda, Yudai Inoue, Tomoya Inui, and Yasuteru Shigeta , Takashi Kubo , Beno t Champagne

pp 8767–8777

Publication Date (Web): July 7, 2011 (Article)

DOI: 10.1021/jp205259p