Ab initio, DFT and transition state theory calculations on 1,2-HF, HCI and CIF elimination reactions from CH2F–CH2Cl

B. Rajakumar; E. Arunan

doi:10.1039/b306833a

Ab initio, DFT and transition state theory calculations on 1,2-HF, HCI and CIF elimination reactions from CH2F–CH2Cl

Physical Chemistry Chemical Physics ◽

10.1039/b306833a ◽

2003 ◽

Vol 5 (18) ◽

pp. 3897-3904 ◽

Cited By ~ 19

Author(s):

B. Rajakumar ◽

E. Arunan

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Elimination Reactions ◽

Ab Initio Dft

Rate coefficients for the reaction of OH with CF3CH2CH3 (HFC-263fb) between 200 and 400 K: Ab initio, DFT, and transition state theory calculations

Journal of Computational Chemistry ◽

10.1002/jcc.21336 ◽

2009 ◽

pp. NA-NA ◽

Cited By ~ 2

Author(s):

Mohamad Akbar Ali ◽

B. Rajakumar

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Rate Coefficients ◽

Ab Initio Dft

Ab Initio, Transition State Theory, and Kinetic Modeling Study of the HO2-Assisted Keto–Enol Tautomerism Propen-2-ol + HO2 ⇔ Acetone + HO2 under Combustion, Atmospheric, and Interstellar Conditions

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b10369 ◽

2018 ◽

Vol 122 (51) ◽

pp. 9792-9805 ◽

Cited By ~ 9

Author(s):

M. Monge-Palacios ◽

E. Grajales-González ◽

S. Mani Sarathy

Keyword(s):

Transition State ◽

Ab Initio ◽

Kinetic Modeling ◽

Transition State Theory ◽

State Theory ◽

Modeling Study

Recombination of methyl radicals: ab initio potential and transition-state theory calculations

The Journal of Physical Chemistry ◽

10.1021/j100349a018 ◽

1989 ◽

Vol 93 (12) ◽

pp. 4772-4779 ◽

Cited By ~ 22

Author(s):

Katherine Valenta Darvesh ◽

Russell J. Boyd ◽

Philip D. Pacey

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Methyl Radicals

Ab Initio/Transition-State Theory Study of the Reactions of Ċ5H9 Species of Relevance to 1,3-Pentadiene, Part I: Potential Energy Surfaces, Thermochemistry, and High-Pressure Limiting Rate Constants

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b06628 ◽

2019 ◽

Vol 123 (42) ◽

pp. 9019-9052 ◽

Cited By ~ 8

Author(s):

Yanjin Sun ◽

Chong-Wen Zhou ◽

Kieran P. Somers ◽

Henry J. Curran

Keyword(s):

High Pressure ◽

Potential Energy ◽

Transition State ◽

Ab Initio ◽

Rate Constants ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Energy Surfaces

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

Canonical variational transition state theory for a radical combination reaction on ab initio potential energy surfaces: H+CH3

The Journal of Chemical Physics ◽

10.1063/1.449019 ◽

1985 ◽

Vol 83 (9) ◽

pp. 4511-4515 ◽

Cited By ~ 29

Author(s):

James F. LeBlanc ◽

Philip D. Pacey

Keyword(s):

Potential Energy ◽

Transition State ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Energy Surfaces ◽

Variational Transition State

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

The substitution reactions RH+O2→RO2+H: transition state theory calculations based on the ab initio and DFT potential energy surface

Chemical Physics Letters ◽

10.1016/j.cplett.2004.01.015 ◽

2004 ◽

Vol 385 (5-6) ◽

pp. 486-490 ◽

Cited By ~ 16

Author(s):

G.A Bogdanchikov ◽

A.V Baklanov ◽

D.H Parker

Keyword(s):

Potential Energy ◽

Transition State ◽

Potential Energy Surface ◽

Ab Initio ◽

Transition State Theory ◽

Energy Surface ◽

State Theory ◽

Substitution Reactions ◽

Ab Initio And Dft

Direct Combined ab Initio/Transition State Theory Study of the Kinetics of the Abstraction Reactions of Halogenated Methanes with Hydrogen Atoms

The Journal of Physical Chemistry A ◽

10.1021/jp047305a ◽

2004 ◽

Vol 108 (47) ◽

pp. 10586-10593 ◽

Cited By ~ 17

Author(s):

Florent Louis ◽

Carlos A. Gonzalez ◽

Jean-Pierre Sawerysyn

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Hydrogen Atoms ◽

Halogenated Methanes ◽

Kinetics Of

Ab initio sudden transition state theory for the F + H2 and F + D2 reactions

Chemical Physics Letters ◽

10.1016/0009-2614(85)85428-2 ◽

1985 ◽

Vol 119 (1) ◽

pp. 98-104 ◽

Cited By ~ 4

Author(s):

Eli Pollak

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Sudden Transition