Photochemistry of Dithiocarbamate Cu(II) Complex in CCl4
Victor F. Plyusnin, Alexandr V. Kolomeets, Vyacheslav P. Grivin, Stanislav V. Larionov, and Helge Lemmetyinen
pp 1763–1773
Publication Date (Web): February 22, 2011 (Article)
Ab Initio Theory for Ultrafast Magnetic Local Spin Flip on the Newly Synthesized Homodinuclear Complex [NiII2(l-N4Me2)(emb)]
G. Lefkidis, C. Li, G. Pal, M. Blug, H. Kelm, H.-J. Krger, and W. Hbner
pp 1774–1780
Publication Date (Web): February 21, 2011 (Article)
Ion-Pair Dissociation Dynamics of H2S in the Photon Energy Range 15.26−15.55 eV
Shumin Gao and Yuxiang Mo
pp 1781–1786
Publication Date (Web): February 23, 2011 (Article)
Partial Proton Transfer in a Molecular Complex: Assessments From Both the Donor and Acceptor Points of View
Galen Sedo and Kenneth R. Leopold
pp 1787–1794
Publication Date (Web): February 22, 2011 (Article)
Theoretical Study of the Reaction of Carbon Monoxide with Oxygen Molecules in the Ground Triplet and Singlet Delta States
Alexander Sharipov and Alexander Starik
pp 1795–1803
Publication Date (Web): February 22, 2011 (Article)
Structural Dynamics in Floppy Systems: Ultrafast Conformeric Motions in Rydberg-Excited Triethylamine
Sanghamitra Deb, Brian A. Bayes, Michael P. Minitti, and Peter M. Weber
pp 1804–1809
Publication Date (Web): February 22, 2011 (Article)
Kinetics, Spectroscopy
Reaction Rate Constants and Mechanistic Detail of the Ni+ + Butanone Reaction
Ivanna E. Laboren, Otsmar J. Villarroel, S. Jason Dee, Vanessa A. Castleberry, Kevin Klausmeyer, and Darrin J. Bellert
pp 1810–1820
Publication Date (Web): February 22, 2011 (Article)
Hydrophobic Molecules Slow Down the Hydrogen-Bond Dynamics of Water
Artem A. Bakulin and Maxim S. Pshenichnikov , Huib J. Bakker and Christian Petersen
pp 1821–1829
Publication Date (Web): January 7, 2011 (Article)
Inhibition of Light-Induced Tautomerization of 7-Azaindole by Phenol: Indications of Proton-Coupled Electron/Energy Transfer Quenching
Moitrayee Mukherjee, Shreetama Karmakar, and Tapas Chakraborty
pp 1830–1836
Publication Date (Web): February 17, 2011 (Article)
Experimental Exploration of the Mulliken−Hush Relationship for Intramolecular Electron Transfer Reactions
Tamal Mukherjee, Naoki Ito, and Ian R. Gould
pp 1837–1843
Publication Date (Web): February 23, 2011 (Article)
Photochemistry of Pyrene with Water at Low Temperature: Study of Atmospherical and Astrochemical Interest
Zohra Guennoun, Christian Aupetit, and Jolle Mascetti
pp 1844–1852
Publication Date (Web): February 22, 2011 (Article)
High Performance Liquid Chromatography Study on the Kinetics and Mechanism of Chlorite−Thiosulfate Reaction in Slightly Alkaline Medium
Li Xu, Attila K. Horvth, Ying Hu, Chen Ji, Yuemin Zhao, and Qingyu Gao
pp 1853–1860
Publication Date (Web): February 23, 2011 (Article)
DOI: 10.1021/jp110909y
Relaxation Pathways of Excited N-(Triphenylmethyl)salicylidenimine in Solutions
Renata Karpicz, Vidmantas Gulbinas, Aleksandra Lewanowicz, Mindaugas Macernis, Juozas Sulskus, and Leonas Valkunas
pp 1861–1868
Publication Date (Web): February 22, 2011 (Article)
Low-Energy Vibrations of the Group 10 Metal Monocarbonyl MCO (M = Ni, Pd, and Pt): Rotational Spectroscopy and Force Field Analysis
Toshiaki Okabayashi, Takuya Yamamoto, Emi Y. Okabayashi, and Mitsutoshi Tanimoto
pp 1869–1877
Publication Date (Web): February 20, 2011 (Article)
Polarization Modulation Spectroscopy of Single Fluorescent Nanodiamonds with Multiple Nitrogen Vacancy Centers
Yuen Yung Hui, Yi-Ren Chang, Nitin Mohan, Tsong-Shin Lim, Yi-Ying Chen, and Huan-Cheng Chang
pp 1878–1884
Publication Date (Web): February 20, 2011 (Article)
HNC/HCN Ratio in Acetonitrile, Formamide, and BrCN Discharge
Martin Ferus, Petr Kubelk, Kentarou Kawaguchi, Kseniya Dryahina, Patrik panl, and Svatopluk Civi
pp 1885–1899
Publication Date (Web): February 23, 2011 (Article)
Photophysics of the 6H-Indolo[2,3-b]quinoline Molecule: The Excited-State Double-Proton-Transfer Process in Perspective
Juan Carlos del Valle and Javier Cataln
pp 1900–1907
Publication Date (Web): February 18, 2011 (Article)
Investigation of the Fe K-edge XANES Spectra from Fe1−xGaxSbO4: Local versus Nonlocal Excitations
Jessica A. Sigrist, Michael W. Gaultois, and Andrew P. Grosvenor
pp 1908–1912
Publication Date (Web): February 22, 2011 (Article)
Matrix Infrared Spectroscopic and Computational Investigations of the Lanthanide−Methylene Complexes CH2LnF2 with Single Ln−C Bonds
Xuefeng Wang, Han-Gook Cho, Lester Andrews, Mingyang Chen, David A. Dixon, Han-Shi Hu, and Jun Li
pp 1913–1921
Publication Date (Web): February 18, 2011 (Article)
Theoretical Study of the Crystal-Field Energy Levels and Two-Photon Absorption Intensities of Tb3+ in Cubic Host Lattices
Chang-Kui Duan and Peter A. Tanner
pp 1922–1932
Publication Date (Web): February 22, 2011 (Article)
Spectroscopic Properties and Hydration of the Cm(III) Aqua Ion from 10 to 85 °C
Guoxin Tian, Norman M. Edelstein, and Linfeng Rao
pp 1933–1938
Publication Date (Web): February 22, 2011 (Article)
EPR and ENDOR Study of the Frozen Ammoniated Electron at Low Alkali-Metal Concentrations
Andreas Meyer and Maurice van Gastel
pp 1939–1945
Publication Date (Web): February 23, 2011 (Article)
Atmospheric, Environmental and Green Chemistry
Theoretical Methodology for Prediction of Tropospheric Oxidation of Dimethyl Phosphonate and Dimethyl Methylphosphonate
Marshall G. Cory, DeCarlos E. Taylor, Steven W. Bunte, Keith Runge, Joseph L. Vasey, and Douglas S. Burns
pp 1946–1954
Publication Date (Web): February 22, 2011 (Article)
Molecular Structure, Quantum Chemistry, General Theory
Structure, Bonding, and Energetic Properties of Nitrile−Borane Complexes: RCN−BH3
Elizabeth L. Smith, Daniel Sadowsky, Christopher J. Cramer, and James A. Phillips
pp 1955–1963
Publication Date (Web): February 22, 2011 (Article)
Influence of the Solvent on the Charge Distribution of Anomeric Compounds
Antonio Vila, Laura Estvez, and Ricardo A. Mosquera
pp 1964–1970
Publication Date (Web): February 15, 2011 (Article)
Effect of Solvation on Ion Binding to Imidazole and Methylimidazole
Bhaskar Sharma, J. Srinivasa Rao, and G. Narahari Sastry
pp 1971–1984
Publication Date (Web): February 21, 2011 (Article)
Theoretical Understanding of Ruthenium(II) Based Fluoride Sensor Derived from 4,5-Bis(benzimidazol-2-yl)imidazole (H3ImBzim) and Bipyridine: Electronic Structure and Binding Nature
Jian Wang, Fu-Quan Bai, Bao-Hui Xia, Lei Sun, and Hong-Xing Zhang
pp 1985–1991
Publication Date (Web): February 22, 2011 (Article)
Thermodynamic Analysis of Strain in the Five-Membered Oxygen and Nitrogen Heterocyclic Compounds
Sergey P. Verevkin and Vladimir N. Emel’yanenko , Andrey A. Pimerzin and Elena E. Vishnevskaya
pp 1992–2004
Publication Date (Web): February 21, 2011 (Article)
Structural and Electronic Properties of Sin, Gen, and SinGen Clusters
Habib ur Rehman, Michael Springborg, and Yi Dong
pp 2005–2015
Publication Date (Web): February 22, 2011 (Article)
Anion-π Aromatic Neutral Tweezers Complexes: Are They Stable in Polar Solvents?
Marta Snchez-Lozano, Nicols Otero, Jose M. Hermida-Ramn, Carlos M. Estvez, and Marcos Mandado
pp 2016–2025
Publication Date (Web): February 18, 2011 (Article)
Solid-State Tautomerism in 2-Carboxyindan-1,3-dione
Venelin Enchev, Silvia Angelova, Marin Rogojerov, Valentin Monev, Iwona Wawer, Michał Tkaczyk, and Kalina Kostova
pp 2026–2034
Publication Date (Web): February 21, 2011 (Article)
Quantum Chemical Research on Structures, Linear and Nonlinear Optical Properties of the Li@n-Acenes Salt (n = 1, 2, 3, and 4)
Cui-Cui Zhang, Hong-Liang Xu, Yang-Yang Hu, Shi-Ling Sun, and Zhong-Min Su
pp 2035–2040
Publication Date (Web): February 21, 2011 (Article)
Ab Initio Investigation on a New Class of Binuclear Superalkali Cations M2Li2k+1+ (F2Li3+, O2Li5+, N2Li7+, and C2Li9+)
Jing Tong, Ying Li, Di Wu, Zhi-Ru Li, and Xu-Ri Huang
pp 2041–2046
Publication Date (Web): February 21, 2011 (Article)
On the Unexpected Stability of the Dianion of Perylene Diimide in Water—A Computational Study
Mark A. Iron, Revital Cohen, and Boris Rybtchinski
pp 2047–2056
Publication Date (Web): February 21, 2011 (Article)
Structure of Neutral Molecules and Monoanions of Selected Oxopurines in Aqueous Solutions As Studied by NMR Spectroscopy and Theoretical Calculations
Katarzyna Dybiec, Sergey Molchanov, and Adam Gryff-Keller
pp 2057–2064
Publication Date (Web): February 22, 2011 (Article)
Mechanistic Study of the Deamination Reaction of Guanine: A Computational Study
Kabir M. Uddin, Mansour H. Almatarneh, Dawn M. Shaw, and Raymond A. Poirier
pp 2065–2076
Publication Date (Web): February 22, 2011 (Article)
Theoretical Search for Alternative Nine-Electron Ligands Suitable for Superhalogen Anions
Celina Sikorska, Sylwia Freza, Piotr Skurski, and Iwona Anusiewicz
pp 2077–2085
Publication Date (Web): February 22, 2011 (Article)