Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State

Prasenjit Seal; Ewa Papajak; Donald G. Truhlar

doi:10.1021/jz201546e

Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State

The Journal of Physical Chemistry Letters ◽

10.1021/jz201546e ◽

2012 ◽

Vol 3 (2) ◽

pp. 264-271 ◽

Cited By ~ 48

Author(s):

Prasenjit Seal ◽

Ewa Papajak ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Hydrogen Abstraction ◽

Hydroperoxyl Radical ◽

Kinetics Of ◽

Variational Transition State

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Multistructural Variational Transition State Theory: Kinetics of the Hydrogen Abstraction from Carbon-2 of 2-Methyl-1-propanol by Hydroperoxyl Radical Including All Structures and Torsional Anharmonicity

The Journal of Physical Chemistry A ◽

10.1021/jp307504p ◽

2012 ◽

Vol 116 (43) ◽

pp. 10480-10487 ◽

Cited By ~ 17

Author(s):

Xuefei Xu ◽

Tao Yu ◽

Ewa Papajak ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Hydroperoxyl Radical ◽

Variational Transition State Theory ◽

Kinetics Of ◽

Variational Transition State

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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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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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Kinetics of hydrogen abstraction O(3P)+alkane→OH+alkyl reaction class: An application of the reaction class transition state theory

Combustion and Flame ◽

10.1016/j.combustflame.2007.08.006 ◽

2008 ◽

Vol 152 (1-2) ◽

pp. 177-185 ◽

Cited By ~ 15

Author(s):

Lam K. Huynh ◽

Shaowen Zhang ◽

Thanh N. Truong

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Kinetics Of

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An application of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of hydrogen with methyl esters at the methoxy group

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.11.009 ◽

2014 ◽

Vol 1027 ◽

pp. 103-111 ◽

Cited By ~ 15

Author(s):

Quan-De Wang ◽

Xing-Jian Wang ◽

Guo-Jun Kang

Keyword(s):

Transition State ◽

Methoxy Group ◽

Transition State Theory ◽

Methyl Esters ◽

Hydrogen Abstraction ◽

State Theory ◽

Kinetics Of

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Kinetics of the hydrogen abstraction R−OH + H → R• −OH + H2 reaction class: An application of the reaction class transition state theory

International Journal of Chemical Kinetics ◽

10.1002/kin.20531 ◽

2010 ◽

Vol 43 (2) ◽

pp. 78-98 ◽

Cited By ~ 16

Author(s):

Artur Ratkiewicz ◽

Justyna Bieniewska ◽

Thanh N. Truong

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

State Theory ◽

Kinetics Of

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Kinetics of hydrogen abstraction by active metal hydroxo and oxo intermediates: revealing their unexpected similarities in the transition state

Chemical Communications ◽

10.1039/c2cc33615d ◽

2012 ◽

Vol 48 (63) ◽

pp. 7832 ◽

Cited By ~ 25

Author(s):

Yujuan Wang ◽

Song Shi ◽

Huajun Wang ◽

Dajian Zhu ◽

Guochuan Yin

Keyword(s):

Transition State ◽

Hydrogen Abstraction ◽

Active Metal ◽

Kinetics Of

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Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity

Physical Chemistry Chemical Physics ◽

10.1039/c2cp23692c ◽

2012 ◽

Vol 14 (12) ◽

pp. 4204 ◽

Cited By ~ 25

Author(s):

Xuefei Xu ◽

Ewa Papajak ◽

Jingjing Zheng ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Hydrogen Shift ◽

Kinetics Of ◽

Variational Transition State

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