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

Florent Louis; Carlos A. Gonzalez; Jean-Pierre Sawerysyn

doi:10.1021/jp047305a

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

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Reaction Kinetics of CO + HO2→ Products: Ab Initio Transition State Theory Study with Master Equation Modeling†

The Journal of Physical Chemistry A ◽

10.1021/jp067597a ◽

2007 ◽

Vol 111 (19) ◽

pp. 4031-4042 ◽

Cited By ~ 73

Author(s):

Xiaoqing You ◽

Hai Wang ◽

Elke Goos ◽

Chih-Jen Sung ◽

Stephen J. Klippenstein

Keyword(s):

Transition State ◽

Ab Initio ◽

Master Equation ◽

Reaction Kinetics ◽

Transition State Theory ◽

State Theory ◽

Equation Modeling ◽

Kinetics Of

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Mechanism and kinetics of the reaction CH 3 + CH 3 CHO : Ab initio semiclassical transition state theory study

International Journal of Quantum Chemistry ◽

10.1002/qua.26468 ◽

2020 ◽

Author(s):

Meymanat Zokaie ◽

S. Rasoul Hashemi ◽

Vahid Saheb

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Mechanism And Kinetics ◽

Kinetics Of

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Mechanism and kinetics of the n-propyl bromide and OH reaction using integrated ab initio methods and variational transition-state theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.04.019 ◽

2004 ◽

Vol 679 (3) ◽

pp. 207-224 ◽

Cited By ~ 5

Author(s):

C. Rangel ◽

M. Navarrete ◽

J.C. Corchado ◽

J. Espinosa-Garcı́a

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Ab Initio Methods ◽

Variational Transition State Theory ◽

Mechanism And Kinetics ◽

Kinetics Of ◽

Variational Transition State

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Abstraction Kinetics of H-Atom by OH Radical from Pinonaldehyde (C10H16O2): Ab Initio and Transition-State Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp209208e ◽

2012 ◽

Vol 116 (24) ◽

pp. 5856-5866 ◽

Cited By ~ 13

Author(s):

Manas Ranjan Dash ◽

B. Rajakumar

Keyword(s):

Transition State ◽

Ab Initio ◽

Transition State Theory ◽

State Theory ◽

Oh Radical ◽

Kinetics Of

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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

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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

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Application of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of alkanes by atomic chlorine

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.02.010 ◽

2013 ◽

Vol 1011 ◽

pp. 65-74 ◽

Cited By ~ 6

Author(s):

Tammarat Piansawan ◽

Nawee Kungwan ◽

Siriporn Jungsuttiwong

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Kinetics Of ◽

Atomic Chlorine

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Kinetics of the hydrogen abstraction CHO + Alkane → HCHO + Alkyl reaction class: an application of the reaction class transition state theory

Theoretical Chemistry Accounts ◽

10.1007/s00214-007-0311-9 ◽

2007 ◽

Vol 120 (1-3) ◽

pp. 107-118 ◽

Cited By ~ 9

Author(s):

Lam K. Huynh ◽

Thanh N. Truong

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Kinetics Of

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Kinetics of the hydrogen abstraction alkane + O2 → alkyl + HO2 reaction class: an application of the reaction class transition state theory

Structural Chemistry ◽

10.1007/s11224-019-01459-x ◽

2019 ◽

Vol 31 (2) ◽

pp. 731-746

Author(s):

Maciej Baradyn ◽

Artur Ratkiewicz

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Kinetics Of

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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

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