Effects of multidimensional tunneling in the kinetics of hydrogen abstraction reactions of O (3
P) with CH3
OCHO

E. F. V. de Carvalho; O. Roberto-Neto

doi:10.1002/jcc.25211

Effects of multidimensional tunneling in the kinetics of hydrogen abstraction reactions of O (3 P) with CH3 OCHO

Journal of Computational Chemistry ◽

10.1002/jcc.25211 ◽

2018 ◽

Vol 39 (20) ◽

pp. 1424-1432 ◽

Cited By ~ 3

Author(s):

E. F. V. de Carvalho ◽

O. Roberto-Neto

Keyword(s):

Hydrogen Abstraction ◽

Kinetics Of ◽

Multidimensional Tunneling

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Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon-1 inn-Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and Density Functional Theories and Multistructural Variational Transition-State Theory with Multidimensional Tunneling

The Journal of Physical Chemistry A ◽

10.1021/jp308460y ◽

2012 ◽

Vol 116 (50) ◽

pp. 12206-12213 ◽

Cited By ~ 29

Author(s):

I. M. Alecu ◽

Jingjing Zheng ◽

Ewa Papajak ◽

Tao Yu ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Density Functional ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Coupled Cluster ◽

Hydroperoxyl Radical ◽

Variational Transition State Theory ◽

Kinetics Of ◽

Multidimensional Tunneling

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Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2+ Alkenyl Reaction Class

The Journal of Physical Chemistry A ◽

10.1021/jp066659u ◽

2007 ◽

Vol 111 (11) ◽

pp. 2156-2165 ◽

Cited By ~ 23

Author(s):

Lam K. Huynh ◽

Sylwester Panasewicz ◽

Artur Ratkiewicz ◽

Thanh N. Truong

Keyword(s):

Ab Initio ◽

Hydrogen Abstraction ◽

Ab Initio Study ◽

Kinetics Of

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Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF2HCOOCH3 with OH radicals

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.12.019 ◽

2014 ◽

Vol 1029 ◽

pp. 91-98 ◽

Cited By ~ 7

Author(s):

Peng Zhu ◽

Li-ling Ai ◽

Hui Wang ◽

Jing-yao Liu

Keyword(s):

Hydrogen Abstraction ◽

Oh Radicals ◽

Theoretical Studies ◽

Abstraction Reaction ◽

Mechanism And Kinetics ◽

Kinetics Of ◽

Hydrogen Abstraction Reaction

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Kinetics of One-Electron Oxidation of Thiols and Hydrogen Abstraction by Thiyl Radicals from .alpha.-Amino C-H Bonds

Journal of the American Chemical Society ◽

10.1021/ja00105a048 ◽

1994 ◽

Vol 116 (26) ◽

pp. 12010-12015 ◽

Cited By ~ 82

Author(s):

Rong Zhao ◽

Johan Lind ◽

Gabor Merenyi ◽

Trygve E. Eriksen

Keyword(s):

Hydrogen Abstraction ◽

Thiyl Radicals ◽

Kinetics Of

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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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The C-H Bond Dissociation Enthalpies and Estimation of the Kinetics of Hydrogen Abstraction by OH radical for Fluorinated Formates: A DFT Study

Journal of Computer Aided Chemistry ◽

10.2751/jcac.2.45 ◽

2001 ◽

Vol 2 ◽

pp. 45-51 ◽

Cited By ~ 2

Author(s):

Shingo Urata ◽

Tadafumi Uchimaru ◽

Asit K. Chandra ◽

Akira Takada ◽

Akira Sekiya

Keyword(s):

Hydrogen Abstraction ◽

Dft Study ◽

Oh Radical ◽

Bond Dissociation ◽

Kinetics Of

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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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Ab Initio Theoretical Studies on the Kinetics of Hydrogen Abstraction Type Reactions of Hydroxyl Radicals with CH3CCl2F and CH3CClF2

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024418030329 ◽

2018 ◽

Vol 92 (3) ◽

pp. 442-448

Author(s):

Vahid Saheb ◽

Samira Maleki

Keyword(s):

Ab Initio ◽

Hydroxyl Radicals ◽

Hydrogen Abstraction ◽

Theoretical Studies ◽

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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Detailed kinetics of hydrogen abstraction from trans-decalin by OH radicals: the role of hindered internal rotation treatment

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04314a ◽

2020 ◽

Vol 22 (44) ◽

pp. 25740-25746

Author(s):

Tam V.-T. Mai ◽

Lam K. Huynh

Keyword(s):

Master Equation ◽

Hydrogen Abstraction ◽

Kinetic Mechanism ◽

Oh Radicals ◽

Rate Model ◽

Wide Range ◽

Detailed Kinetics ◽

Kinetics Of ◽

Detailed Kinetic Mechanism

The detailed kinetic mechanism of the trans-decalin + OH reaction is firstly investigated for a wide range of conditions (T = 200–2000 K & P = 0.76–76000 Torr) using the M06-2X/aug-cc-pVTZ level and stochastic RRKM-based Master equation rate model.

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