Modeling Transition State Solvation at the Single-Molecule Level: Test of Correlated ab Initio Predictions against Experiment for the Gas-Phase SN2 Reaction of Microhydrated Fluoride with Methyl Chloride

Wei-Ping Hu; Donald G. Truhlar

doi:10.1021/ja00096a041

Modeling Transition State Solvation at the Single-Molecule Level: Test of Correlated ab Initio Predictions against Experiment for the Gas-Phase SN2 Reaction of Microhydrated Fluoride with Methyl Chloride

Journal of the American Chemical Society ◽

10.1021/ja00096a041 ◽

1994 ◽

Vol 116 (17) ◽

pp. 7797-7800 ◽

Cited By ~ 53

Author(s):

Wei-Ping Hu ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Single Molecule ◽

Methyl Chloride ◽

Single Molecule Level ◽

Sn2 Reaction

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A direct ab-initio dynamics study on a gas phase SN2 reaction F−+CH3Cl → CH3F+Cl−: dynamics of near-collinear collision

Chemical Physics Letters ◽

10.1016/s0009-2614(99)00212-2 ◽

1999 ◽

Vol 303 (1-2) ◽

pp. 81-86 ◽

Cited By ~ 29

Author(s):

Hiroto Tachikawa ◽

Manabu Igarashi

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Sn2 Reaction

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A theoretical ab initio and Monte Carlo simulation study of the pyridine+CCl2 reaction kinetics in the gas phase and in carbon tetrachloride solution using canonical flexible transition state theory

Physical Chemistry Chemical Physics ◽

10.1039/a808723g ◽

1999 ◽

Vol 1 (6) ◽

pp. 1031-1036 ◽

Cited By ~ 2

Author(s):

Josefredo R. Pliego, Jr. ◽

Wagner B. De Almeida

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Carbon Tetrachloride ◽

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Simulation Study ◽

Transition State Theory ◽

State Theory ◽

Monte Carlo Simulation Study

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Is There a Transition-State Imbalance for Proton Transfers in the Gas Phase? Ab Initio Study of the Carbon-to-Carbon Proton Transfer from Acetaldehyde to Its Enolate Ion

Journal of the American Chemical Society ◽

10.1021/ja00091a052 ◽

1994 ◽

Vol 116 (12) ◽

pp. 5405-5413 ◽

Cited By ~ 26

Author(s):

Claude F. Bernasconi ◽

Philip J. Wenzel

Keyword(s):

Proton Transfer ◽

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Study ◽

Proton Transfers

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Ab initio variational transition‐state‐theory reaction‐rate calculations for the gas‐phase reaction H+HNO→H2+NO

The Journal of Chemical Physics ◽

10.1063/1.463501 ◽

1992 ◽

Vol 97 (10) ◽

pp. 7287-7296 ◽

Cited By ~ 49

Author(s):

Maribel R. Soto ◽

Michael Page

Keyword(s):

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Phase Reaction ◽

Variational Transition State Theory ◽

Gas Phase Reaction ◽

Variational Transition State

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Ab initio computational insight into the ion-pair SN2 reaction of lithium isothiocyanate and methyl fluoride in the gas phase and in acetone solution

Journal of Molecular Modeling ◽

10.1007/s00894-005-0016-8 ◽

2005 ◽

Vol 12 (2) ◽

pp. 182-189 ◽

Cited By ~ 4

Author(s):

Yi Ren ◽

Ming Li ◽

Ning-Bew Wong ◽

San-Yan Chu

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Ion Pair ◽

Acetone Solution ◽

Methyl Fluoride ◽

Sn2 Reaction ◽

Insight Into

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Theoretical examination of the SN2 reaction involving chloride ion and methyl chloride in the gas phase and aqueous solution

Journal of the American Chemical Society ◽

10.1021/ja00287a028 ◽

1985 ◽

Vol 107 (1) ◽

pp. 154-163 ◽

Cited By ~ 268

Author(s):

Jayaraman Chandrasekhar ◽

Scott F. Smith ◽

William L. Jorgensen

Keyword(s):

Aqueous Solution ◽

Gas Phase ◽

Methyl Chloride ◽

Chloride Ion ◽

Theoretical Examination ◽

Sn2 Reaction

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Electron-induced damage of biotin studied in the gas phase and in the condensed phase at a single-molecule level

New Journal of Physics ◽

10.1088/1367-2630/15/8/083045 ◽

2013 ◽

Vol 15 (8) ◽

pp. 083045 ◽

Cited By ~ 21

Author(s):

Adrian Keller ◽

Janina Kopyra ◽

Kurt V Gothelf ◽

Ilko Bald

Keyword(s):

Gas Phase ◽

Single Molecule ◽

Condensed Phase ◽

Single Molecule Level

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Structured Electron Transfer Transition State. Valence Bond Configuration Mixing Analysis and ab Initio Calculations of the Reactions of Formaldehyde Radical Anion with Methyl Chloride

The Journal of Physical Chemistry ◽

10.1021/jp952827z ◽

1996 ◽

Vol 100 (30) ◽

pp. 12241-12252 ◽

Cited By ~ 30

Author(s):

G. Narahari Sastry ◽

Sason Shaik

Keyword(s):

Electron Transfer ◽

Transition State ◽

Ab Initio Calculations ◽

Ab Initio ◽

Radical Anion ◽

Valence Bond ◽

Methyl Chloride ◽

Configuration Mixing

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One transition state leading to two product states: ab initio molecular dynamics simulations of the reaction of formaldehyde radical anion and methyl chloride

Chemical Physics Letters ◽

10.1016/s0009-2614(98)01440-7 ◽

1999 ◽

Vol 300 (5-6) ◽

pp. 583-587 ◽

Cited By ~ 29

Author(s):

Hiroshi Yamataka ◽

Misako Aida ◽

Michel Dupuis

Keyword(s):

Molecular Dynamics ◽

Transition State ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Radical Anion ◽

Methyl Chloride ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Ab initio molecular orbital study on the gas phase SN2 reaction F− + CH3Cl → CH3F + Cl−

International Journal of Mass Spectrometry ◽

10.1016/s1387-3806(98)14195-7 ◽

1998 ◽

Vol 181 (1-3) ◽

pp. 151-157 ◽

Cited By ~ 17

Author(s):

Manabu Igarashi ◽

Hiroto Tachikawa

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Sn2 Reaction ◽

Orbital Study

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