Volume 110; Issue 23

Journal of Physical Chemistry A

Volume 110; Issue 23

1

Spin Dynamics of Photogenerated Triradicals in Fixed Distance Electron Donor−Chromophore−Acceptor−TEMPO Molecules

Mi, Qixi, Chernick, Erin T., McCamant, David W., Weiss, Emily A., Ratner, Mark A., Wasielewski, Michael R.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 346 KB

english, 2006

2

Equilibrium Structures for Butadiene and Ethylene: Compelling Evidence for Π-Electron Delocalization in Butadiene

Craig, Norman C., Groner, Peter, McKean, Donald C.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 86 KB

english, 2006

3

Accurate Inertias for Large-Amplitude Motions: Improvements on Prevailing Approximations

Wong, Bryan M., Thom, Ryan L., Field, Robert W.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 171 KB

english, 2006

4

Designing Ring-Current Patterns: [10,5]-Coronene, a Circulene with Inverted Rim and Hub Currents

Monaco, Guglielmo, Viglione, Rosario G., Zanasi, Riccardo, Fowler, Patrick W.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 335 KB

english, 2006

5

What Makes the Cylinder-Shaped N 72 Cage Stable?

Zhou, Hongwei, Wong, Ning-Bew, Zhou, Ge, Tian, Anmin

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 271 KB

english, 2006

6

Kinetic Study of the Gas-Phase Reactions of OH and NO 3 Radicals and O 3 with Selected Vinyl Ethers

Zhou, Shouming, Barnes, Ian, Zhu, Tong, Bejan, Iustinian, Benter, Thorsten

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 114 KB

english, 2006

7

Two-Photon Photosensitized Production of Singlet Oxygen: Optical and Optoacoustic Characterization of Absolute Two-Photon Absorption Cross Sections for Standard Sensitizers in Different Solvents

Arnbjerg, Jacob, Johnsen, Mette, Frederiksen, Peter K., Braslavsky, Silvia E., Ogilby, Peter R.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 173 KB

english, 2006

8

Influence of Microhydration on the Ionization Energy Thresholds of Thymine: Comparisons of Theoretical Calculations with Experimental Values

Close, David M., Crespo-Hernández, Carlos E., Gorb, Leonid, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 160 KB

english, 2006

9

Relativistic Computational Investigation: The Geometries and Electronic Properties of TaSi n + ( n = 1−13, 16) Clusters

Guo, Ping, Ren, Zhao-Yu, Yang, A-Ping, Han, Ju-Guang, Bian, Jiang, Wang, Guang-Hou

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 688 KB

english, 2006

10

Computational Study of the Conformational Space of Methyl 2,4-Diacetyl-β- d -xylopyranoside: 4 C 1 and 1 C 4 Chairs, Skew-Boats ( 2 S O , 1 S 3 ), and B 3,O Boat Forms

Karamat, Sajjad, Fabian, Walter M. F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 206 KB

english, 2006

11

Temperature and Pressure Dependence of the Rate Constants of the Reaction of NO 3 Radical with CH 3 SCH 3

Nakano, Yukio, Ishiwata, Takashi, Aloisio, Simone, Kawasaki, Masahiro

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 129 KB

english, 2006

12

Chemiluminescence Energy Transfer Reaction for the On-Line Preparation of Peroxymonocarbonate and Eu(II)−Dipicolinate Complex

Liu, Meilin, Zhao, Lixia, Lin, Jin-Ming

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 89 KB

english, 2006

13

Propagation of Photosensitive Chemical Waves on the Circular Routes

Kitahata, Hiroyuki, Yamada, Akiko, Nakata, Satoshi, Ichino, Takatoshi

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 12 KB

english, 2006

14

Proton and Sodium Cation Affinities of Harpagide: A Computational Study

Colas, Cyril, Bouchonnet, Stéphane, Rogalewicz-Gilard, Françoise, Popot, Marie-Agnès, Ohanessian, Gilles

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 334 KB

english, 2006

15

Studies on Photoinduced H-Atom and Electron Transfer Reactions of o -Naphthoquinones by Laser Flash Photolysis

Pan, Yang, Fu, Yao, Liu, Shaoxiong, Yu, Haizhu, Gao, Yuhe, Guo, Qingxiang, Yu, Shuqin

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 204 KB

english, 2006

16

Relating Hygroscopic Properties of Magnesium Nitrate to the Formation of Contact Ion Pairs

Zhang, Yun-Hong, Choi, Man Yee, Chan, Chak K.

Journal:

Journal of Physical Chemistry A

Year:

2006

File:

PDF, 3 KB

2006

17

Vibrational Overtone Spectroscopy of Phenol and Its Deuterated Isotopomers

Ishiuchi, Shun-ichi, Fujii, Masaaki, Robinson, Timothy W., Miller, Benjamin J., Kjaergaard, Henrik G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 255 KB

english, 2006

18

Systematic ab Initio Study of 15 N− 15 N and 15 N− 1 H Spin−Spin Coupling Constants Across N−H + −N Hydrogen Bonds: Predicting N−N and N−H Coupling Constants and Relating Them to Hydrogen Bond Type

Del Bene, Janet E., Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 78 KB

english, 2006

19

Electronic Structure and Spectroscopic Studies of D 3 d -C 60 Cl 30 , a Chlorofullerene with a [18]Trannulene Ring, and Its Relation to Other [18]Trannulenes

Popov, Alexey A., Senyavin, Vladimir M., Troyanov, Sergey I.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 221 KB

english, 2006

20

Molecular Structure and Conformation of Chloronitromethane as Determined by Gas-Phase Electron Diffraction and Theoretical Calculations

Shen, Quang, Brown, Jeffrey W., Malona, John A., Cochran, John C., Richardson, Alan D.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 71 KB

english, 2006

21

Hybrid Organic Semiconductors Including Chalcogen Atoms in π-Conjugated Skeletons. Tuning of Optical, Redox, and Vibrational Properties by Heavy Atom Conjugation

Casado, Juan, Moreno Oliva, María, Ruiz Delgado, Mari C., Ponce Ortiz, Rocío, Joaquín Quirante, J., López Navarrete, Juan T., Takimiya, Kazuo, Otsubo, Tetsuo

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 308 KB

english, 2006

22

Evidence of Conformational Exchange Averaging in the Thermal Rotational Spectrum of Ethyl Cyanoformate

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 187 KB

english, 2006

23

Photoinduced Electron Transfer to Triplet Flavins. Correlation between the Volume Change-Normalized Entropic Term and the Marcus Reorganization Energy †

Crovetto, Luis, Braslavsky, Silvia E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 197 KB

english, 2006

24

Temperature-Dependent Rate Constants for the Gas-Phase Reactions of OH Radicals with 1,3,5-Trimethylbenzene, Triethyl Phosphate, and a Series of Alkylphosphonates

Aschmann, Sara M., Long, William D., Atkinson, Roger

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 108 KB

english, 2006

25

Gas Phase Hydration and Deprotonation of the Cyclic C 3 H 3+ Cation. Solvation by Acetonitrile, and Comparison with the Benzene Radical Cation

Mabrouki, Ridha, Ibrahim, Yehia, Xie, Enli, Meot-Ner, Michael, El-Shall, M. Samy

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 274 KB

english, 2006

26

Transition State Spectroscopy of the Photoinduced Ca + CH 3 F Reaction. 2. Experimental and Ab Initio Studies of the Free Ca···FCH 3 Complex

Mestdagh, J.-M., Spiegelman, F., Gloaguen, E., Collier, M., Lepetit, F., Gaveau, M.-A., Sanz,, Soep, B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 155 KB

english, 2006

27

Imidazo[1,2- a ]pyrazine-3,6-diones Derived from α-Amino Acids: A Theoretical Mechanistic Study of Their Formation via Pyrolysis and Silica-Catalyzed Process

Contreras-Torres, Flavio F., Basiuk, Vladimir A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 578 KB

english, 2006

28

Characteristics of Antiaromatic Ring π Multi-Hydrogen Bonds in (H 2 O) n −C 4 H 4 ( n = 1, 2) Complexes

Jing, Ying-Qi, Li, Zhi-Ru, Wu, Di, Li, Ying, Wang, Bing-Qiang, Sun, Chia-Chung

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 320 KB

english, 2006