Journal of Physical Chemistry A v.115 n.17 2011

ISSN 1089-5639 

DYNAMICS, CLUSTERS, EXCITED STATES

Theoretical Study of [Ni (H₂O)_n]²⁺(H₂O)_m (n ≤ 6, m ≤ 18)

Marc a Bustamante, Israel Valencia, and Miguel Castro

pp 4115–4134

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

DOI: 10.1021/jp108503e

Nonadiabatic Decomposition of Gas-Phase RDX through Conical Intersections: An ONIOM-CASSCF Study

A. Bhattacharya and E. R. Bernstein

pp 4135–4147

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

DOI: 10.1021/jp109152p

Infrared Predissociation Spectroscopy of M⁺(C₆H₆)₁₋₄(H₂O)₁₋₂Ar₀₋₁ Cluster Ions, M = Li, Na

Jordan P. Beck and James M. Lisy

pp 4148–4156

Publication Date (Web): April 12, 2011 (Article)

DOI: 10.1021/jp1107526

Synthesis, Optical Characterization, and Electrochemical Properties of Isomeric Tetraphenylbenzodifurans Containing Electron Acceptor Groups

Javier Santos-P rez, Carlos E. Crespo-Hern ndez, Christian Reichardt, Carlos R. Cabrera, Ileana Feliciano-Ramos, Lisandra Arroyo-Ram rez, and Michael A. Meador

pp 4157–4168

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

DOI: 10.1021/jp111174p

Equilibration of Vibrationally Excited OH in Atomic and Diatomic Bath Gases

Anthony J. McCaffery, Marisian Pritchard, John F. C. Turner, and Richard J. Marsh

pp 4169–4178

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

DOI: 10.1021/jp111829v

Unimolecular Chemistry of Doubly Protonated Zwitterionic Clusters

Ellie Jung-Hwa Yoo, Linda Feketeov , George N. Khairallah, and Richard A. J. O’Hair

pp 4179–4185

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

DOI: 10.1021/jp200921w

Formation of Molecular Halide Ions from Alkyl-Halide Clusters Irradiated by ps and fs Laser Pulses

G. Karras, S. Danakas, and C. Kosmidis

pp 4186–4194

Publication Date (Web): April 4, 2011 (Article)

DOI: 10.1021/jp2015947

Tautomerism in 7-Hydroxyquinoline: A Combined Experimental and Theoretical Study in Water

Najla Al-Lawatia, John Husband, Thomas Steinbrecher, and Osama K. Abou-Zied

pp 4195–4201

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

DOI: 10.1021/jp201649z

KINETICS, SPECTROSCOPY

Effects of Dynamical Couplings in IR Spectra of the Hydrogen Bond in N-Phenylacrylamide Crystals

Henryk T. Flakus, Anna Michta, Maria Nowak, and Joachim Kusz

pp 4202–4213

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

DOI: 10.1021/jp107114h

Raman Spectroscopic Study of Tungsten(VI) Oxosulfato Complexes in WO₃−K₂S₂O₇−K₂SO₄ Molten Mixtures: Stoichiometry, Vibrational Properties, and Molecular Structure

Andreas L. Paulsen, Angelos G. Kalampounias, Rolf W. Berg, and Soghomon Boghosian

pp 4214–4222

Publication Date (Web): April 4, 2011 (Article)

DOI: 10.1021/jp109339g

Mercury Ions Complexation with a Series of Heterocyclic Derivatives of 3-Hydroxychromone: Spectral Effects and Prospects for Ultrasensitive Hg²⁺ Probing

Denis Svechkarev, Bogdan Dereka, and Andrey Doroshenko

pp 4223–4230

Publication Date (Web): April 4, 2011 (Article)

DOI: 10.1021/jp110974n

Time-Resolved Gas-Phase Kinetic, Quantum Chemical, and RRKM Studies of Reactions of Silylene with Alcohols

Rosa Becerra , J. Pat Cannady , Robin Walsh

pp 4231–4240

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

DOI: 10.1021/jp111750v

Temperature Dependent Absorption Spectra of Br⁻, Br₂^•−, and Br₃⁻ in Aqueous Solutions

Mingzhang Lin, Pierre Archirel, Nguyen Thi Van-Oanh, Yusa Muroya, Haiying Fu, Yu Yan, Ryuji Nagaishi, Yuta Kumagai, Yosuke Katsumura, and Mehran Mostafavi

pp 4241–4247

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

DOI: 10.1021/jp1123103

Vacuum Ultraviolet Negative Photoion Spectroscopy of Chloroform

Liu-Li Chen, Yun-Feng Xu, Qiang Feng, Shan Xi Tian, Fu-Yi Liu, Xiao-Bin Shan, and Liu-Si Sheng

pp 4248–4254

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

DOI: 10.1021/jp2000927

Relation between Two-Photon Absorption and Dipolar Properties in a Series of Fluorenyl-Based Chromophores with Electron Donating or Electron Withdrawing Substituents

Aleksander Rebane, Mikhail Drobizhev, Nikolay S. Makarov, Erich Beuerman, Joy E. Haley, Douglas, M. Krein, Aaron R. Burke, Jonathan L. Flikkema, and Thomas M. Cooper

pp 4255–4262

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

DOI: 10.1021/jp200129h

Quantum Chemical and Theoretical Kinetics Study of the O(³P) + CS₂ Reaction

Vahid Saheb

pp 4263–4269

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

DOI: 10.1021/jp200216b

Long-Term γ-Radiolysis Kinetics of NO₃⁻ and NO₂⁻ Solutions

Pamela A. Yakabuskie, Jiju M. Joseph, Craig R. Stuart, and J. Clara Wren

pp 4270–4278

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

DOI: 10.1021/jp200262c

Solid State and Solution Nitrate Photochemistry: Photochemical Evolution of the Solid State Lattice

Sanford A. Asher, David D. Tuschel, Todd A. Vargson, Luling Wang, and Steven J. Geib

pp 4279–4287

Publication Date (Web): April 4, 2011 (Article)

DOI: 10.1021/jp200406q

Synthesis and Photopysical Properties of a Polioxo Ethylene Chain Alkaline Earth Metal Fluorescent Sensor with 2-Aminoanthracene As Terminal Group

Chan Xu, Weisheng Liu, and Wenwu Qin

pp 4288–4298

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

DOI: 10.1021/jp200514u

Analytical Expression of Non-Steady-State Concentrations and Current Pertaining to Compounds Present in the Enzyme Membrane of Biosensor

Anitha Shanmugarajan, Subbiah Alwarappan, and Lakshmanan Rajendran

pp 4299–4306

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

DOI: 10.1021/jp200520s

Measuring Molecular Dynamics and Activation Energies for Quaternary Acyclic Ammonium and Cyclic Pyrrolidinium Ionic Liquids Using ¹⁴N NMR Spectroscopy

Todd M. Alam, Daniel R. Dreyer, Christopher W. Bielwaski, and Rodney S. Ruoff

pp 4307–4316

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

DOI: 10.1021/jp200630k

Electron Recombination in Ionized Liquid Argon: A Computational Approach Based on Realistic Models of Electron Transport and Reactions

Michal Jaskolski and Mariusz Wojcik

pp 4317–4325

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

DOI: 10.1021/jp201149w

Direct and Indirect Radiolytic Effects in Highly Concentrated Aqueous Solutions of Bromide

Anna Balcerzyk, Jay LaVerne, and Mehran Mostafavi

pp 4326–4333

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

DOI: 10.1021/jp2012528

Microwave Spectrum, Conformational Composition, and Intramolecular Hydrogen Bonding of (2-Chloroethyl)amine (ClCH₂CH₂NH₂)

Harald Møllendal, Svein Samdal, and Jean-Claude Guillemin

pp 4334–4341

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

DOI: 10.1021/jp201263c

Comparative Matrix Isolation Infrared Spectroscopy Study of 1,3- and 1,4-Diene Monoterpenes (α-Phellandrene and γ-Terpinene)

K. M. Marzec, I. Reva, R. Fausto, and L. M. Proniewicz

pp 4342–4353

Publication Date (Web): April 4, 2011 (Article)

DOI: 10.1021/jp2013122

Kinetics of the Wurtzite-to-Rock-Salt Phase Transformation in ZnO at High Pressure

Vladimir L. Solozhenko, Oleksandr O. Kurakevych, Petr S. Sokolov, and Andrey N. Baranov

pp 4354–4358

Publication Date (Web): April 13, 2011 (Article)

DOI: 10.1021/jp201544f

ATMOSPHERIC, ENVIRONMENTAL AND GREEN CHEMISTRY

²H NMR Study of Dynamics of Benzene-d₆ Interacting with Humic and Fulvic Acids

Margaret A. Eastman, Lucinda A. Brothers, and Mark A. Nanny

pp 4359–4372

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

DOI: 10.1021/jp111079s

Spectroscopic Evidence of Keto−Enol Tautomerism in Deliquesced Malonic Acid Particles

Suman Ghorai, Alexander Laskin, and Alexei V. Tivanski

pp 4373–4380

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

DOI: 10.1021/jp112360x

Pressure Dependence of Stabilized Criegee Intermediate Formation from a Sequence of Alkenes

Greg T. Drozd and Neil M. Donahue

pp 4381–4387

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

DOI: 10.1021/jp2001089

Solubility of Acetic Acid and Trifluoroacetic Acid in Low-Temperature (207−245 K) Sulfuric Acid Solutions: Implications for the Upper Troposphere and Lower Stratosphere

Mads P. Sulbaek Andersen, Jessica L. Axson, Rebecca R. H. Michelsen, Ole John Nielsen, and Laura T. Iraci

pp 4388–4396

Publication Date (Web): April 4, 2011 (Article)

DOI: 10.1021/jp200118g

MOLECULAR STRUCTURE, QUANTUM CHEMISTRY, GENERAL THEORY

A Computationally Efficient and Reliable Bond Order Measure

Ra l Mera-Adasme, Fernando Mendiz bal, Claudio Olea-Azar, Sebasti n Miranda-Rojas, and Patricio Fuentealba

pp 4397–4405

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

DOI: 10.1021/jp107498h

Fisher Information and Steric Effect: Study of the Internal Rotation Barrier of Ethane

Rodolfo O. Esquivel, Shubin Liu, Juan Carlos Angulo, Jes s S. Dehesa, Juan Antol n, and Moyocoyani Molina-Esp ritu

pp 4406–4415

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

DOI: 10.1021/jp1095272

[CuCl₃]⁻ and [CuCl₄]²⁻ Hydrates in Concentrated Aqueous Solution: A Density Functional Theory and ab Initio Study

Hai-Bo Yi, Fei-Fei Xia, Quanbao Zhou, and Dewen Zeng

pp 4416–4426

Publication Date (Web): April 4, 2011 (Article)

DOI: 10.1021/jp109723v

Molecular Dynamics and Ion Mobility Spectrometry Study of Model β-Hairpin Peptide, Trpzip1

Liuxi Chen, Qiang Shao, Yi-Qin Gao, and David H. Russell

pp 4427–4435

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

DOI: 10.1021/jp110014j

First-Principles Calculations of the Electronic and Geometrical Structures of Neutral [Sc,O,H] Molecules and the Monocations, ScOH^0,+ and HScO^0,+

Evangelos Miliordos and Katharine L. C. Hunt

pp 4436–4447

Publication Date (Web): April 13, 2011 (Article)

DOI: 10.1021/jp110378d

Infrared Electroabsorption Spectroscopy of N,N-Dimethyl-p-nitroaniline in Acetonitrile/C₂Cl₄: Solvation of the Solute and Self-Association of Acetonitrile

Wei-Chieh Wang and Shinsuke Shigeto

pp 4448–4456

Publication Date (Web): April 12, 2011 (Article)

DOI: 10.1021/jp110539k

Halogen−Hydride Interaction between Z−X (Z = CN, NC; X = F, Cl, Br) and H−Mg−Y (Y = H, F, Cl, Br, CH₃)

Afshan Mohajeri, Mojtaba Alipour, and Mahboubeh Mousaee

pp 4457–4466

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

DOI: 10.1021/jp200689b

How Does Halogen Bonding Behave in Solution? A Theoretical Study Using Implicit Solvation Model

Yunxiang Lu, Haiying Li, Xiang Zhu, Weiliang Zhu, and Honglai Liu

pp 4467–4475

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

DOI: 10.1021/jp111616x

Kinetics of Al + H₂O Reaction: Theoretical Study

Alexander Sharipov, Nataliya Titova, and Alexander Starik

pp 4476–4481

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

DOI: 10.1021/jp111826y

Joint Experimental and Theoretical Analysis of Order−Disorder Effects in Cubic BaZrO₃ Assembled Nanoparticles under Decaoctahedral Shape

M rio L cio Moreira, Prescila Glaucia Cristianine Buzolin, Valeria Moraes Longo, Nelio Henrique Nicoleti, Julio Ricardo Sambrano, Maximu S. Li, Jos  Arana Varela, and Elson Longo

pp 4482–4490

Publication Date (Web): April 12, 2011 (Article)

DOI: 10.1021/jp1119124

Mononuclear Homoleptic Allyl Complexes of the First Row Transition Metals: Species with Unusual Metal Electronic Configurations

Mao Ping Pu, Qian-shu Li, Yaoming Xie, R. Bruce King, and Henry F. Schaefer, III

pp 4491–4504

Publication Date (Web): April 4, 2011 (Article)

DOI: 10.1021/jp1119712

The 1:1 Host−Guest Complexation between Cucurbit[7]uril and Styryl Dye

Denis A. Ivanov, Nikolai Kh. Petrov, Ekaterina A. Nikitina, Mikhail V. Basilevsky, Artem I. Vedernikov, Sergey P. Gromov, and Michael V. Alfimov

pp 4505–4510

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

DOI: 10.1021/jp1123579

Structures, Energies, and Spin−Spin Coupling Constants of Fluoro-Substituted 1,3-Diborata-2,4-diphosphoniocyclobutanes: Four-Member B−P−B−P Rings B₂P₂F_nH_8−n with n = 0, 1, 2, 4

Janet E. Del Bene, Ibon Alkorta, and Jos  Elguero

pp 4511–4520

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

DOI: 10.1021/jp200535g

High-Pressure Study of Lithium Azide from Density-Functional Calculations

K. Ramesh Babu, Ch. Bheema Lingam, Surya P. Tewari, and G. Vaitheeswaran

pp 4521–4529

Publication Date (Web): April 12, 2011 (Article)

DOI: 10.1021/jp200907q

Origin of the Unusual Ultraviolet Absorption of Arsenicin A

Sundaram Arulmozhiraja, Michelle L. Coote, Di Lu, Geoffrey Salem, and S. Bruce Wild

pp 4530–4534

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

DOI: 10.1021/jp200956b

Theoretical Studies of Electron Transport in Thiophene Dimer: Effects of Substituent Group and Heteroatom

Shundong Yuan, Chunlei Dai, Jiena Weng, Qunbo Mei, Qidan Ling, Lianhui Wang, and Wei Huang

pp 4535–4546

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

DOI: 10.1021/jp201038f

d−d Spectra of Transition-Metal Carbodiimides and Hydrocyanamides as Derived from Many-Particle Effective Hamiltonian Calculations

Andrei L. Tchougr eff and Richard Dronskowski

pp 4547–4552

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

DOI: 10.1021/jp201070w

Correlation between the out-of-Plane Components of Magnetizability and Central Magnetic Shielding in Unsaturated Cyclic Molecules

Stefano Pelloni and Paolo Lazzeretti

pp 4553–4557

Publication Date (Web): April 4, 2011 (Article)

DOI: 10.1021/jp201272a

Structural and Vibrational Properties of Arsenic Sulfides: Alacranite (As₈S₉)

Marco Pagliai, Paola Bonazzi, Luca Bindi, Maurizio Muniz-Miranda, and Gianni Cardini

pp 4558–4562

Publication Date (Web): March 31, 2011 (Article)

DOI: 10.1021/jp201097k

ADDITIONS AND CORRECTIONS

Correction to “From Water Clustering to Osmotic Coefficients”

Mia Frosch, Merete Bilde, and Ole F. Nielsen

p 4563

Publication Date (Web): April 7, 2011 (Addition/Correction)

DOI: 10.1021/jp202148v