Volume 111; Issue 39

Journal of Physical Chemistry A

Volume 111; Issue 39

1

Density Functional Theory Study of the Platinum-Catalyzed Cyclopropanation Reaction with Olefin

Geng, Zhiyuan, Yan, Penji, Wang, Yongcheng, Yao, Xiaoqiang, Han, Yanxia, Liang, Junxi

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 672 KB

english, 2007

2

Theoretical and Spectroscopic Study of 2-Substituted Indan-1,3-diones: A Coherent Picture of the Tautomeric Equilibrium

Angelova, Silvia, Enchev, Venelin, Kostova, Kalina, Rogojerov, Marin, Ivanova, Galya

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 380 KB

english, 2007

3

Is Nucleus-Independent Chemical Shift Scan a Reliable Aromaticity Index for Planar Heteroatomic Ring Systems?

Seal, Prasenjit, Chakrabarti, Swapan

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 316 KB

english, 2007

4

Rate Constants of Hydroperoxyl Radical Addition to Cyclic Nitrones: A DFT Study

Villamena, Frederick A., Merle, John K., Hadad, Christopher M., Zweier, Jay L.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 204 KB

english, 2007

5

Ab Initio Investigation on the Second-Order Nonlinear Optical Responses in Keto−Enol Equilibria of Salicylideneanilines

Guillaume, Maxime, Champagne, Benoît, Markova, Nadezhda, Enchev, Venelin, Castet, Frédéric

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 246 KB

english, 2007

6

Probing the Intramolecular Hydrogen Bond of 2-(2-Hydroxyphenyl)benzotriazoles in Polar Environment: A Photophysical Study of UV Absorber Efficiency

Fluegge, Anja P., Waiblinger, Frank, Stein, Martin, Keck, Juergen, Kramer, Horst E. A., Fischer, Peter, Wood, Mervin G., DeBellis, Anthony D., Ravichandran, Ramanathan, Leppard, David

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 240 KB

english, 2007

7

Intramolecular Triplet Energy Transfer via Higher Triplet Excited State during Stepwise Two-Color Two-Laser Irradiation

Oseki, Yosuke, Fujitsuka, Mamoru, Sakamoto, Masanori, Majima, Tetsuro

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 180 KB

english, 2007

8

Theoretical Study of the Electronic and Optical Properties of Photochromic Dithienylethene Derivatives Connected to Small Gold Clusters

Perrier, Aurélie, Maurel, François, Aubard, Jean

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 764 KB

english, 2007

9

Unpaired and σ Bond Electrons as H, Cl, and Li Bond Acceptors: An Anomalous One-Electron Blue-Shifting Chlorine Bond

Raghavendra, B., Arunan, E.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 111 KB

english, 2007

10

Thermochemistry and Infrared Spectroscopy of Neutral and Cationic Iron−Polycyclic Aromatic Hydrocarbon Complexes of Astrophysical Interest: Fundamental Density Functional Theory Studies

Simon, Aude, Joblin, Christine

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 252 KB

english, 2007

11

Imidazole-Based Excited-State Intramolecular Proton-Transfer (ESIPT) Materials: Observation of Thermally Activated Delayed Fluorescence (TDF)

Park, Sanghyuk, Kwon, Oh-Hoon, Lee, Young-Shin, Jang, Du-Jeon, Park, Soo Young

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 162 KB

english, 2007

12

HC⋮P and H 3 C−C⋮P as Proton Acceptors in Protonated Complexes Containing Two Phosphorus Bases: Structures, Binding Energies, and Spin−Spin Coupling Constants

Alkorta, Ibon, Elguero, José, Del Bene, Janet E.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 234 KB

english, 2007

13

Probing the Influence of Solvent Effects on the Conformational Behavior of 1,3-Diazacyclohexane Systems

Singh, Ajeet, Ganguly, Bishwajit

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 155 KB

english, 2007

14

Structure and Infrared Spectroscopy of Group 6 Transition-Metal Carbonyls in the Gas Phase: DFT Studies on M(CO) n (M = Cr, Mo, and W; n = 6, 5, 4, and 3)

Ishikawa, Yo-ichi, Kawakami, Kenta

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 137 KB

english, 2007

15

Gas-Phase Structure, Rotational Barrier, and Vibrational Properties of Methyl Methanethiosulfonate, CH 3 SO 2 SCH 3 : An Experimental and Computational Study

Tuttolomondo, María E., Navarro, Amparo, Ruiz, Tomás Peña, Varetti, Eduardo L., Hayes, Stuart A., Wann, Derek A., Robertson, Heather E., Rankin, David W. H., Altabef, Aida Ben

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 302 KB

english, 2007

16

How to Model Solvent Effects on Molecular Properties Using Quantum Chemistry? Insights from Polarizable Discrete or Continuum Solvation Models

Kongsted, Jacob, Mennucci, Benedetta

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 211 KB

english, 2007

17

Ca, Cd, Zn, and Their Ions Interacting with Cytosine: A Theoretical Study

Vázquez, Marco-Vinicio, Martínez, Ana

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 339 KB

english, 2007

18

Fluorosulfonic Acid and Chlorosulfonic Acid: Possible Candidates for OH-Stretching Overtone-Induced Photodissociation

Lane, Joseph R., Kjaergaard, Henrik G.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 88 KB

english, 2007

19

Zero-Flux Surfaces of the Electrostatic Potential: The Border of Influence Zones of Nucleophilic and Electrophilic Sites in Crystalline Environment

Mata, Ignasi, Molins, Elies, Espinosa, Enrique

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 1.27 MB

english, 2007

20

Terahertz Vibration−Rotation−Tunneling Spectroscopy of the Ammonia Dimer. II. A − E States of an Out-of-Plane Vibration and an In-Plane Vibration

Lin, Wei, Han, Jia-xiang, Takahashi, Lynelle K., Loeser, Jennifer G., Saykally, Richard J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 134 KB

english, 2007

21

Energy Screening for the Incremental Scheme: Application to Intermolecular Interactions

Friedrich, Joachim, Hanrath, Michael, Dolg, Michael

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 223 KB

english, 2007

22

Direct Experimental Evidence for a Heterogeneous Reaction of Ozone with Bromide at the Air−Aqueous Interface

Clifford, Daniel, Donaldson, D. J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 87 KB

english, 2007

23

Photoinduced Formation of N 2 Molecules in Ammonium Compounds

Aziz, Emad F., Gråsjö, Johan, Forsberg, Johan, Andersson, Egil, Söderström, Johan, Duda, Laurent, Zhang, Wenhua, Yang, Jinglong, Eisebitt, Stefan, Bergström, Christel, Luo, Yi, Nordgren, Joseph, Eberh

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 363 KB

english, 2007

24

On the Mechanism of Electron-Capture-Induced Dissociation of Peptide Dications from 15 N-Labeling and Crown-Ether Complexation

Holm, Anne I. S., Hvelplund, Preben, Kadhane, Umesh, Larsen, Mikkel Koefoed, Liu, Bo, Nielsen, Steen Brøndsted, Panja, Subhasis, Pedersen, Jan Mondrup, Skrydstrup, Troels, Støchkel, Kristian, Williams

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 83 KB

english, 2007

25

Temperature-Induced Reversal of Proton Tautomerism: Role of Hydrogen Bonding and Aggregation in 7-Hydroxyquinolines

Miura, Masatoshi, Harada, Jun, Ogawa, Keiichiro

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 219 KB

english, 2007

26

Computation of p K a Values of Substituted Aniline Radical Cations in Dimethylsulfoxide Solution

Yu, Ao, Liu, Yuanhai, Li, Zucheng, Cheng, Jin-Pei

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 243 KB

english, 2007

27

10.1021/jp079552v

Journal:

Journal of Physical Chemistry A

Year:

2007

File:

PDF, 3 KB

2007

28

Simplified Reference Wave Functions for Multireference Perturbation Theory

Robinson, David, McDouall, Joseph J. W.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 69 KB

english, 2007

29

Discovery of Singlet Diradicals: Theoretical Study on the Cage Species C 14 N 12 −H 6 and Its Six Derivatives

Zhou, Hongwei, Wong, Ning-Bew, Lau, Kai-Chung, Tian, Anmin, Li, Wai-Kee

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 182 KB

english, 2007

30

Ab Initio Study of Molecular Properties and Decomposition Products of 1-AzidoalkynesA Challenge for Experimentalists

Prochnow, Eric, Auer, Alexander A., Banert, Klaus

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 231 KB

english, 2007

31

Kinetic Approach for the Study of Noncovalent Interaction between [Ru(NH 3 ) 5 pz] 2+ and Gold Nanoparticles

Grueso, E., Alcantara, D., Martinez, J., Mancera, M., Penades, S., Sanchez, F., Pradogotor, R.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 158 KB

english, 2007

32

All-Electron First Principles Calculations of the Ground and Some Low-Lying Excited States of BaI

Miliordos, Evangelos, Papakondylis, Aristotle, Tsekouras, Athanasios A., Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 134 KB

english, 2007

33

Mass Spectrometry and Photoelectron Spectroscopy of Tetracene Cluster Anions, (Tetracene) ( n = 1−100): Evidence for the Highly Localized Nature of Polarization in a Cluster Analogue of Oligoacene Crystals

Mitsui, Masaaki, Ando, Naoto, Nakajima, Atsushi

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 328 KB

english, 2007

34

Observation of the 7 1 Π g State of Na 2 by Optical−Optical Double Resonance Spectroscopy

Chaudhuri, Chanchal, Chang, Ray-Yuan, Chen, Wei-Xiang, Fang, Wei-Chia, Cheng, Jun-Ping, Whang, Thou-Jen, Tsai, Chin-Chun

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 72 KB

english, 2007

35

DNA Oligonucleotide− cis -Platin Binding: Ab Initio Interpretation of the Vibrational Spectra

Andrushchenko, Valery, Wieser, Hal, Bouř, Petr

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 487 KB

english, 2007

36

Secondary Organic Aerosol Formation during the Photooxidation of Toluene: NO x Dependence of Chemical Composition

Sato, Kei, Hatakeyama, Shiro, Imamura, Takashi

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 292 KB

english, 2007

37

Gas-Phase Reactions and Rearrangements of Alkyl Esters with H 3 O + , NO + , and O 2•+ : A Selected Ion Flow Tube Study

Francis, Gregory J., Milligan, Daniel B., McEwan, Murray J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 181 KB

english, 2007

38

On the Bonding of First-Row Transition Metal Cations to Guanine and Adenine Nucleobases

Noguera, M., Branchadell, V., Constantino, E., Ríos-Font, R., Sodupe, M., Rodríguez-Santiago, L.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 263 KB

english, 2007

39

Hydration Behavior of Alkyl Amines and Their Corresponding Protonated Forms. 1. Ammonia and Methylamine

Hesske, Holger, Gloe, Karsten

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 207 KB

english, 2007

40

Atmospheric Chemistry of the Z and E Isomers of CF 3 CFCHF; Kinetics, Mechanisms, and Products of Gas-Phase Reactions with Cl Atoms, OH Radicals, and O 3

Hurley, M. D., Ball, J. C., Wallington, T. J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 127 KB

english, 2007

41

Role of the C−H Stretch Mode Excitation in the Dynamics of the Cl + CHD 3 Reaction: A Quasi-classical Trajectory Calculation

Espinosa-García, J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 216 KB

english, 2007

42

Effects of the 3- and 4-Methoxy and Acetamide Substituents and Solvent Environment on the Electronic Properties of N-Substituted 1,8-Naphthalimide Derivatives

Coronado, J. L. Gu., Martín, E., Montero, L. A., Fierro, J. L. G., de la Vega, J. M. García

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 295 KB

english, 2007

43

Microcanonical Transition State Theory for Activated Gas−Surface Reaction Dynamics: Application to H 2 /Cu(111) with Rotation as a Spectator

Abbott, Heather L., Harrison, Ian

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 624 KB

english, 2007

44

Matrix Isolation Infrared Spectroscopic and Theoretical Study of Dinuclear Chromium Oxide Clusters: Cr 2 O n ( n = 2, 4, 6) in Solid Argon

Zhang, QingQing, Zhao, Yanying, Gong, Yu, Zhou, Mingfei

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 106 KB

english, 2007

45

Effects of Protonation on the Spectroscopic Properties of Tetrapyridoacridine (TPAC) Mono- and Dinuclear Ru(II) Complexes in Their Ground and 3 MLCT Excited States

Herman, Leslie, Elias, Benjamin, Pierard, Frédéric, Moucheron, Cécile, Kirsch-De Mesmaeker, Andrée

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 339 KB

english, 2007

46

Mixed-Valence Polyoxometalates: Spin-Coupling and Electron Distribution in the Decawolframate Anion Reduced by Two Electrons

Clemente-Juan, Juan M., Coronado, Eugenio, Gaita-Ariño, Alejandro, Suaud, Nicolas

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 248 KB

english, 2007

47

A Theoretical Study of Large Planar [ N ]Phenylenes

Schulman, Jerome M., Disch, Raymond L.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 390 KB

english, 2007