OH Radical Gas Phase Reactions with Aliphatic Ethers: A Variational Transition State Theory Study

Claudia Zavala-Oseguera; Juan R. Alvarez-Idaboy; Gabriel Merino; Annia Galano

doi:10.1021/jp906144d

OH Radical Gas Phase Reactions with Aliphatic Ethers: A Variational Transition State Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp906144d ◽

2009 ◽

Vol 113 (50) ◽

pp. 13913-13920 ◽

Cited By ~ 81

Author(s):

Claudia Zavala-Oseguera ◽

Juan R. Alvarez-Idaboy ◽

Gabriel Merino ◽

Annia Galano

Keyword(s):

Transition State ◽

Gas Phase ◽

Transition State Theory ◽

State Theory ◽

Oh Radical ◽

Gas Phase Reactions ◽

Variational Transition State Theory ◽

Aliphatic Ethers ◽

Variational Transition State

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Branching Ratios of Aliphatic Amines + OH Gas-Phase Reactions: A Variational Transition-State Theory Study

Journal of Chemical Theory and Computation ◽

10.1021/ct7002786 ◽

2008 ◽

Vol 4 (2) ◽

pp. 322-327 ◽

Cited By ~ 36

Author(s):

Annia Galano ◽

J. Raul Alvarez-Idaboy

Keyword(s):

Transition State ◽

Gas Phase ◽

Transition State Theory ◽

Branching Ratios ◽

State Theory ◽

Aliphatic Amines ◽

Gas Phase Reactions ◽

Variational Transition State Theory ◽

Variational Transition State

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Ab initio variational transition‐state‐theory reaction‐rate calculations for the gas‐phase reaction H+HNO→H2+NO

The Journal of Chemical Physics ◽

10.1063/1.463501 ◽

1992 ◽

Vol 97 (10) ◽

pp. 7287-7296 ◽

Cited By ~ 49

Author(s):

Maribel R. Soto ◽

Michael Page

Keyword(s):

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Phase Reaction ◽

Variational Transition State Theory ◽

Gas Phase Reaction ◽

Variational Transition State

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Mechanism of the Gas-Phase HO + H2O → H2O + OH Reaction and Several Associated Isotope Exchange Reactions: A Canonical Variational Transition State Theory Plus Multidimensional Tunneling Calculation

The Journal of Physical Chemistry A ◽

10.1021/jp983749t ◽

1999 ◽

Vol 103 (8) ◽

pp. 1044-1053 ◽

Cited By ~ 23

Author(s):

Laura Masgrau ◽

Angels González-Lafont ◽

José M. Lluch

Keyword(s):

Transition State ◽

Gas Phase ◽

Isotope Exchange ◽

Transition State Theory ◽

State Theory ◽

Exchange Reactions ◽

Variational Transition State Theory ◽

Multidimensional Tunneling ◽

Variational Transition State

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Variational Transition-State Theory and Multidimensional Tunneling for Simple and Complex Reactions in the Gas Phase, Solids, Liquids, and Enzymes

Isotope Effects In Chemistry and Biology ◽

10.1201/9781420028027.ch22 ◽

2005 ◽

pp. 579-620 ◽

Cited By ~ 3

Author(s):

Donald Truhlar

Keyword(s):

Transition State ◽

Gas Phase ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Multidimensional Tunneling ◽

Variational Transition State

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Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O

Physical Chemistry Chemical Physics ◽

10.1039/c5cp05780a ◽

2016 ◽

Vol 18 (2) ◽

pp. 1032-1041 ◽

Cited By ~ 29

Author(s):

Junwei Lucas Bao ◽

Pattrawan Sripa ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Gas Phase ◽

Rate Constants ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Path Dependent ◽

Complete Framework ◽

Multidimensional Tunneling ◽

Variational Transition State

Multi-path variational transition state theory (MP-VTST) provides a conformationally complete framework for calculating gas-phase rate constants.

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Variational Transition-State Theory and Multidimensional Tunneling for Simple and Complex Reactions in the Gas Phase, Solids, Liquids, and Enzymes

ChemInform ◽

10.1002/chin.200642273 ◽

2006 ◽

Vol 37 (42) ◽

Author(s):

Donald G. Truhlar

Keyword(s):

Transition State ◽

Gas Phase ◽

Transition State Theory ◽

State Theory ◽

Variational Transition State Theory ◽

Multidimensional Tunneling ◽

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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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

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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

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