ISSN 1089-5639
DYNAMICS, CLUSTERS, EXCITED STATES
Characterizing the Rovibrational Distribution of CD2CD2OH Radicals Produced via the Photodissociation of 2-Bromoethanol-d4
Caroline C. Womack, Ryan S. Booth, Matthew D. Brynteson, Laurie J. Butler, and David E. Szpunar
pp 14559–14569
Publication Date (Web): November 9, 2011 (Article)
DOI: 10.1021/jp2059694
Emission Mechanism of Polyatomic Ions Cs2Cl+ and Cs2BO2+ in Thermal Ionization Mass Spectrometry with Various Carbon Materials
Hai-Zhen Wei, Shao-Yong Jiang, Gary N. Hemming, Jing-Hong Yang, Ying-Kai Xiao, Tao Yang, Xiong Yan, and Yan Yan
pp 14570–14580
Publication Date (Web): November 14, 2011 (Article)
DOI: 10.1021/jp209013q
Reactions of Late Lanthanide Metal Atoms and Methanol in Solid Argon: A Matrix Isolation Infrared Spectroscopic and Theoretical Study
Yu Gong, Lester Andrews, Mingyang Chen, and David A. Dixon
pp 14581–14592
Publication Date (Web): November 6, 2011 (Article)
DOI: 10.1021/jp209135a
KINETICS, SPECTROSCOPY
Energy Relaxation Dynamics of the Hydration Complex of Hydroxide
Liyuan Liu, Johannes Hunger, and Huib J. Bakker
pp 14593–14598
Publication Date (Web): November 19, 2011 (Article)
DOI: 10.1021/jp2070248
Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 2. Accurate Thermal Rate Constants
I. M. Alecu and Donald G. Truhlar
pp 14599–14611
Publication Date (Web): November 7, 2011 (Article)
DOI: 10.1021/jp209029p
Coordination Numbers of Hydrated Divalent Transition Metal Ions Investigated with IRPD Spectroscopy
Jeremy T. O’Brien and Evan R. Williams
pp 14612–14619
Publication Date (Web): November 18, 2011 (Article)
DOI: 10.1021/jp210878s
MOLECULAR STRUCTURE, QUANTUM CHEMISTRY, GENERAL THEORY
Hemibonding of Hydroxyl Radical and Halide Anion in Aqueous Solution
Makoto Yamaguchi
pp 14620–14628
Publication Date (Web): December 5, 2011 (Article)
DOI: 10.1021/jp2063386
Skeletal Isomerization of Butene in Ferrierite: Assessing the Energetic and Structural Differences between Carbenium and Alkoxide Based Pathways
Duangkamol Gleeson
pp 14629–14636
Publication Date (Web): November 4, 2011 (Article)
DOI: 10.1021/jp207683p
Dithizone and Its Oxidation Products: A DFT, Spectroscopic, and X-ray Structural Study
Karel G. von Eschwege, Jeanet Conradie, and Annemarie Kuhn
pp 14637–14646
Publication Date (Web): November 21, 2011 (Article)
DOI: 10.1021/jp208212e
Optical Absorption and Emission Properties of Fluoranthene, Benzo[k]fluoranthene, and Their Derivatives. A DFT Study
G. Saranya, P. Kolandaivel, and K. Senthilkumar
pp 14647–14656
Publication Date (Web): November 11, 2011 (Article)
DOI: 10.1021/jp208617s
Charge-Displacement Analysis of the Interaction in the Ammonia–Noble Gas Complexes
Giovanni Bistoni, Leonardo Belpassi, Francesco Tarantelli, Fernando Pirani, and David Cappelletti
pp 14657–14666
Publication Date (Web): November 21, 2011 (Article)
DOI: 10.1021/jp208859x
Thermodynamic Properties of Arsenic Compounds and the Heat of Formation of the As Atom from High Level Electronic Structure Calculations
David Feller, Monica Vasiliu, Daniel J. Grant, and David A. Dixon
pp 14667–14676
Publication Date (Web): November 17, 2011 (Article)
DOI: 10.1021/jp209097x
Performance of Conventional and Range-Separated Hybrid Density Functionals in Calculations of Electronic Circular Dichroism Spectra of Transition Metal Complexes
Mark Rudolph and Jochen Autschbach
pp 14677–14686
Publication Date (Web): November 14, 2011 (Article)
DOI: 10.1021/jp2093725
Hammett Correlations in the Chemistry of 3-Phenylpropyl Radicals
James D. Modglin, II., Victoria K. Erdely, Ching Yeh Lin, Michelle L. Coote, and James S. Poole
pp 14687–14696
Publication Date (Web): December 7, 2011 (Article)
DOI: 10.1021/jp209394d
Modeling Molecular Acidity with Electronic Properties and Hammett Constants for Substituted Benzoic Acids
Ying Huang, Lianghong Liu, Wanhui Liu, Shaogang Liu, and Shubin Liu
pp 14697–14707
Publication Date (Web): November 14, 2011 (Article)
DOI: 10.1021/jp209540p
Bonding in Ammonia Borane: An Analysis Based on the Natural Orbitals for Chemical Valence and the Extended Transition State Method (ETS-NOCV)
Mariusz Paweł Mitoraj
pp 14708–14716
Publication Date (Web): November 15, 2011 (Article)
DOI: 10.1021/jp209712s
ADDITIONS AND CORRECTIONS
Correction to “Development of a Mechanism for Nitrate Photochemistry in Snow”
Hans-Werner Jacobi
pp 14717–14719
Publication Date (Web): November 3, 2011 (Addition/Correction)
DOI: 10.1021/jp209750d