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

Xuefei Xu; Tao Yu; Ewa Papajak; Donald G. Truhlar

doi:10.1021/jp307504p

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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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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Accounting for conformational flexibility and torsional anharmonicity in the H + CH3CH2OH hydrogen abstraction reactions: A multi-path variational transition state theory study

The Journal of Chemical Physics ◽

10.1063/1.4873350 ◽

2014 ◽

Vol 140 (17) ◽

pp. 174303 ◽

Cited By ~ 9

Author(s):

Rubén Meana-Pañeda ◽

Antonio Fernández-Ramos

Keyword(s):

Transition State ◽

Transition State Theory ◽

Hydrogen Abstraction ◽

Conformational Flexibility ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

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Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity

Chemical Science ◽

10.1039/c1sc00225b ◽

2011 ◽

Vol 2 (11) ◽

pp. 2199 ◽

Cited By ~ 95

Author(s):

Tao Yu ◽

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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Kinetics of the reaction of the heaviest hydrogen atom with H2, the4Heμ + H2→4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass

The Journal of Chemical Physics ◽

10.1063/1.3657440 ◽

2011 ◽

Vol 135 (18) ◽

pp. 184310 ◽

Cited By ~ 32

Author(s):

Donald G. Fleming ◽

Donald J. Arseneau ◽

Oleksandr Sukhorukov ◽

Jess H. Brewer ◽

Steven L. Mielke ◽

...

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Kinetics Of ◽

Variational Transition State

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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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Theoretical Studies on the Reaction Path Dynamics and Variational Transition-State Theory Rate Constants of the Hydrogen-Abstraction Reactions of the NH(X3Σ-) Radical with Methane and Ethane

The Journal of Physical Chemistry A ◽

10.1021/jp984499j ◽

1999 ◽

Vol 103 (25) ◽

pp. 4910-4917 ◽

Cited By ~ 9

Author(s):

Zhen-Feng Xu ◽

Shen-Min Li ◽

Yong-Xue Yu ◽

Ze-Sheng Li ◽

Chia-Chung Sun

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Reaction Path ◽

Hydrogen Abstraction ◽

State Theory ◽

Theoretical Studies ◽

Variational Transition State Theory ◽

Variational Transition State

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Anharmonic Semiclassical Variational Transition-State Theory Rate Constant Model for H Atom Association with Different Sites on the Diamond {111} Surface†

The Journal of Physical Chemistry A ◽

10.1021/jp003826w ◽

2001 ◽

Vol 105 (11) ◽

pp. 2453-2457 ◽

Cited By ~ 1

Author(s):

Kihyung Song ◽

William L. Hase

Keyword(s):

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

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Variational transition state theory for activated rate processes

The Journal of Chemical Physics ◽

10.1063/1.459175 ◽

1990 ◽

Vol 93 (2) ◽

pp. 1116-1124 ◽

Cited By ~ 63

Author(s):

Eli Pollak

Keyword(s):

Transition State ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Rate Processes ◽

Variational Transition State

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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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