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

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

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

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

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

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

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

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

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

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

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