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

Rubén Meana-Pañeda; Antonio Fernández-Ramos

doi:10.1063/1.4873350

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

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

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

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

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

ChemInform Abstract: Variational Transition State Theory Methods for Calculating Reaction Rate Constants in Gas and Condensed Phases

ChemInform ◽

10.1002/chin.200021292 ◽

2010 ◽

Vol 31 (21) ◽

pp. no-no

Author(s):

Bruce C. Garrett

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Condensed Phases ◽

Variational Transition State Theory ◽

Reaction Rate Constants ◽

Variational Transition State

Classical Variational Transition State Theory Study of Hydrogen Atom Diffusion Dynamics in Imperfect Xenon Matrices

The Journal of Physical Chemistry A ◽

10.1021/jp962215u ◽

1997 ◽

Vol 101 (3) ◽

pp. 235-242 ◽

Cited By ~ 6

Author(s):

Ran Pan ◽

Lionel M. Raff

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Atom Diffusion ◽

Diffusion Dynamics ◽

Variational Transition State

Variational transition state theory calculation of proton transfer dynamics in (H3CH...CH3)-

The Journal of Physical Chemistry ◽

10.1021/j100111a010 ◽

1993 ◽

Vol 97 (9) ◽

pp. 1765-1769 ◽

Cited By ~ 17

Author(s):

Alan D. Isaacson ◽

Lan Wang ◽

Steve Scheiner

Keyword(s):

Proton Transfer ◽

Transition State ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Theory Calculation ◽

Variational Transition State

Thermal rate constant for hydrogen atom + methyl radical .fwdarw. methane recombination. 3. Comparison of experiment and canonical variational transition state theory

Journal of the American Chemical Society ◽

10.1021/ja00244a010 ◽

1987 ◽

Vol 109 (10) ◽

pp. 2916-2922 ◽

Cited By ~ 83

Author(s):

William L. Hase ◽

Sandra L. Mondro ◽

Ronald J. Duchovic ◽

David M. Hirst

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Rate Constant ◽

Transition State Theory ◽

State Theory ◽

Methyl Radical ◽

Variational Transition State Theory ◽

Thermal Rate Constant ◽

Variational Transition State

Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion–silane and silylene anion–silane polymerization reactions

Physical Chemistry Chemical Physics ◽

10.1039/c5cp01979f ◽

2015 ◽

Vol 17 (24) ◽

pp. 15928-15935 ◽

Cited By ~ 17

Author(s):

Junwei Lucas Bao ◽

Prasenjit Seal ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Reaction Mechanisms ◽

Transition State Theory ◽

Plasma Chemistry ◽

State Theory ◽

Variational Transition State Theory ◽

Variational Transition State

The aim of the present work is to understand the detailed reaction mechanisms in the growth of nanodusty particles, which is critical in plasma chemistry, physics and engineering.

Kinetic Isotope Effects Continued: Variational Transition State Theory and Tunneling

Isotope Effects ◽

10.1007/978-90-481-2265-3_6 ◽

2009 ◽

pp. 181-202 ◽

Cited By ~ 1

Author(s):

Max Wolfsberg ◽

W. Alexander Van Hook ◽

Piotr Paneth

Keyword(s):

Transition State ◽

Transition State Theory ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Theory ◽

Variational Transition State Theory ◽

Kinetic Isotope ◽

Variational Transition State