Dynamic reaction path analysis based on an intrinsic reaction coordinate

The 1,2-hydrogen migration of hydrogen peroxide has been investigated by abinitio methods and the Intrinsic Reaction Coordinate (IRC) has been constructed. An analysis of the evolution of the electron distribution along the reaction path has shown that the shifting hydrogen behaves as a proton. This transferring proton polarizes the O—O bond of the hydrogen peroxide that becomes broken at the transition state. If a water molecule is allowed to participate in the reaction, the energy barrier is noticeably lowered, this water molecule acting as a bifunctional catalyst. Keywords: 1,2-hydrogen migration, hydrogen peroxide, proton transfer, bifunctional catalyst, Intrinsic Reaction Coordinate.

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Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b01081 ◽

2020 ◽

Vol 16 (3) ◽

pp. 1618-1629 ◽

Cited By ~ 1

Author(s):

Nicolás O. Foglia ◽

Mariano C. González Lebrero ◽

Rodolfo R. Biekofsky ◽

Darío A. Estrin

Keyword(s):

Potential Energy ◽

Path Analysis ◽

Reaction Path ◽

Reaction Coordinate

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The reaction path intrinsic reaction coordinate method and the Hamilton–Jacobi theory

The Journal of Chemical Physics ◽

10.1063/1.1927521 ◽

2005 ◽

Vol 122 (23) ◽

pp. 234105 ◽

Cited By ~ 35

Author(s):

Ramon Crehuet ◽

Josep Maria Bofill

Keyword(s):

Reaction Path ◽

Reaction Coordinate ◽

Intrinsic Reaction Coordinate ◽

Coordinate Method

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Perturbation theory and dynamic reaction path analysis of intramolecular vibration mixing: An application to the case of H2O

The Journal of Chemical Physics ◽

10.1063/1.471275 ◽

1996 ◽

Vol 104 (16) ◽

pp. 6081-6088 ◽

Cited By ~ 12

Author(s):

Tetsuya Taketsugu ◽

Tsuneo Hirano

Keyword(s):

Perturbation Theory ◽

Path Analysis ◽

Reaction Path ◽

Dynamic Reaction ◽

Intramolecular Vibration

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On the 3D → 2D Isomerization of Hexaborane(12)

Chemistry ◽

10.3390/chemistry3010003 ◽

2021 ◽

Vol 3 (1) ◽

pp. 28-38

Author(s):

Josep M. Oliva-Enrich ◽

Ibon Alkorta ◽

José Elguero ◽

Maxime Ferrer ◽

José I. Burgos

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Transition States ◽

Three Dimensional ◽

Reaction Coordinate ◽

Intrinsic Reaction Coordinate ◽

Limiting Factor ◽

Two Dimensional ◽

Axis Of Rotation

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

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Dynamic Reaction Coordinate Analysis: An Application to SiH4 + H- .fwdarw. SiH5-

The Journal of Physical Chemistry ◽

10.1021/j100021a003 ◽

1995 ◽

Vol 99 (21) ◽

pp. 8462-8471 ◽

Cited By ~ 33

Author(s):

Tetsuya Taketsugu ◽

Mark S. Gordon

Keyword(s):

Reaction Coordinate ◽

Dynamic Reaction

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Reaction path analysis of the rate of unimolecular isomerization

The Journal of Chemical Physics ◽

10.1063/1.466208 ◽

1993 ◽

Vol 99 (12) ◽

pp. 9585-9590 ◽

Cited By ~ 8

Author(s):

Soonmin Jang ◽

Stuart A. Rice

Keyword(s):

Path Analysis ◽

Reaction Path

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The Mechanism Analysis of O Radical Effect on Ignition of Methane/Air Mixture

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.437.253 ◽

2013 ◽

Vol 437 ◽

pp. 253-256

Author(s):

Yong Li ◽

Huai Rong Shen

Keyword(s):

Sensitivity Analysis ◽

Path Analysis ◽

Physical Mechanism ◽

Reaction Path ◽

Ignition Time ◽

Numerical Results ◽

Mechanism Analysis

In order to show the physical mechanism of O radical on ignition of methane/air mixture, based on GRI-Mech3.0, the ignition were carried on by solving the mode of the closed reactors. It was found that the influence law on O radical effect on ignition of methane/air mixture. The numerical results indicate that the ignition time reduced about 94.7% by adding radicals of the 0.5% O. By using reaction path analysis and sensitivity analysis, the results have disciplinarian on the detailed kinetic enhancements of radicals on O radical on ignition of methane/air.

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