Table of Contents

December 6, 2007
Volume 111, Issue 48
Pages 12057-12162

About the Cover: (P)-(4)Triangulane and helical ribbons depicting paradigmatic chiral molecules and the coupled-cluster chiroptical response equations. See page 12057. View the article.

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FEATURE ARTICLE

The Current State of Ab Initio Calculations of Optical Rotation and Electronic Circular Dichroism Spectra

T. Daniel Crawford and Mary C. TamMicah L. Abrams
pp 12057–12068
Publication Date (Web): November 7, 2007 (Feature Article)
DOI: 10.1021/jp075046u

ARTICLES
DYNAMICS, CLUSTERS, EXCITED STATES

Tetradecker Transition Metal Complexes Containing Double Planar Hexacoordinate Carbons and Double Planar Heptacoordinate Borons

Si-Dian Li, Chang-Qing Miao, and Jin-Chang Guo
pp 12069–12071
Publication Date (Web): November 8, 2007 (Article)
DOI: 10.1021/jp076006t

Excited-State Structure and Dynamics of cis- and trans-Azobenzene from Resonance Raman Intensity Analysis

Christina M. Stuart, Renee R. Frontiera, and Richard A. Mathies
pp 12072–12080
Publication Date (Web): November 7, 2007 (Article)
DOI: 10.1021/jp0751460

KINETICS, SPECTROSCOPY

Ternary Phase Diagram for the Belousov−Zhabotinsky Reaction-Induced Mechanical Oscillation of Intelligent PNIPAM Colloids

Jingyi Shen, Srinivasa Pullela, Manuel Marquez, and Zhengdong Cheng
pp 12081–12085
Publication Date (Web): November 10, 2007 (Article)
DOI: 10.1021/jp072574x

Charge-Transfer Interaction of Aromatic Thiols with 2,3-Dichloro-5,6-dicyano-p-benzoquinone:  Spectral and Quantum Mechanical Studies

Palanisamy Kalimuthu, A. Sivanesan, and S. Abraham John
pp 12086–12092
Publication Date (Web): November 10, 2007 (Article)
DOI: 10.1021/jp0741105

Suppression of Sonochemiluminescence Reduction at High Acoustic Amplitudes by the Addition of Particles

Toru Tuziuti, Kyuichi Yasui, Teruyuki Kozuka, Atsuya Towata, and Yasuo Iida
pp 12093–12098
Publication Date (Web): November 9, 2007 (Article)
DOI: 10.1021/jp077319r

ATMOSPHERIC, ENVIRONMENTAL AND GREEN CHEMISTRY

Atmospheric Reaction of OH Radicals with 1,3-Butadiene and 4-Hydroxy-2-butenal

Torsten Berndt and Olaf Böge
pp 12099–12105
Publication Date (Web): November 9, 2007 (Article)
DOI: 10.1021/jp075349o

Experimental Determination of the NH4NO3/(NH4)2SO4/H2O Phase Diagram

Jameson R. Bothe and Keith D. Beyer
pp 12106–12117
Publication Date (Web): November 10, 2007 (Article)
DOI: 10.1021/jp0760859

MOLECULAR STRUCTURE, QUANTUM CHEMISTRY, GENERAL THEORY

Kinetic Analysis of the Pyrolysis of Phenethyl Phenyl Ether:  Computational Prediction of α/β-Selectivities

Ariana Beste, A. C. Buchanan III, Phillip F. Britt, Bryan C. Hathorn, and Robert J. Harrison
pp 12118–12126
Publication Date (Web): November 09, 2007 (Article)
DOI: 10.1021/jp075861+

Ab Initio Calculations on Low-Energy Conformers of α-Cyclodextrin

Cleber P. A. Anconi, Clebio S. Nascimento, Jr., Juliana Fedoce-Lopes, Hélio F. Dos Santos, and Wagner B. De Almeida
pp 12127–12135
Publication Date (Web): November 13, 2007 (Article)
DOI: 10.1021/jp0762424

Switching Binding Sites:  Low-Temperature NMR Studies on Adenosine−Aspartic Acid Interactions

Eline M. Basílio Janke and Klaus Weisz
pp 12136–12140
Publication Date (Web): November 10, 2007 (Article)
DOI: 10.1021/jp076429v

Density Functional Theory Investigation of Novel Eu(III) Complexes with Asymmetric Bis(phosphine) Oxides

Fumihiko Aiga, Hiroki Iwanaga, and Akio Amano
pp 12141–12145
Publication Date (Web): November 10, 2007 (Article)
DOI: 10.1021/jp076820g

Comparison of Direct and Flow Integration Based Charge Density Population Analyses

E. Francisco, A. Martín Pendás, M. A. Blanco, and A. Costales
pp 12146–12151
Publication Date (Web): November 9, 2007 (Article)
DOI: 10.1021/jp0758263

Structure and Energetics of Fe2(CO)8 Singlet and Triplet Electronic States

Luca Bertini, Maurizio Bruschi, Luca De Gioia, and Piercarlo Fantucci
pp 12152–12162
Publication Date (Web): November 8, 2007 (Article)
DOI: 10.1021/jp075343z
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