An intrinsic reaction coordinate calculation of the torsion-internal rotation potential of hydrogen peroxide and its isotopomers

2004 ◽  
Vol 121 (1) ◽  
pp. 273 ◽  
Author(s):  
Arthur M. Halpern ◽  
Eric D. Glendening
Keyword(s):  
Hydrogen Peroxide ◽  
Internal Rotation ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Intrinsic Reaction Coordinate Calculation

Reaction mechanism of 1,2-hydrogen migration of hydrogen peroxide

1990 ◽  
Vol 68 (5) ◽  
pp. 666-673 ◽  
Author(s):  
Enric Bosch ◽  
José M. Lluch ◽  
Juan Bertrán
Keyword(s):  
Hydrogen Peroxide ◽  
Reaction Mechanism ◽  
Water Molecule ◽  
Energy Barrier ◽  
Electron Distribution ◽  
Reaction Path ◽  
Bifunctional Catalyst ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Hydrogen Migration

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.

ChemInform Abstract: Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search

ChemInform ◽  
2016 ◽  
Vol 47 (4) ◽  
pp. no-no
Author(s):  
Satoshi Maeda ◽  
Yu Harabuchi ◽  
Yuriko Ono ◽  
Tetsuya Taketsugu ◽  
Keiji Morokuma
Keyword(s):  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Intrinsic Reaction Coordinate Calculation ◽  
Automated Search

Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

2014 ◽  
Vol 115 (5) ◽  
pp. 258-269 ◽  
Author(s):  
Satoshi Maeda ◽  
Yu Harabuchi ◽  
Yuriko Ono ◽  
Tetsuya Taketsugu ◽  
Keiji Morokuma
Keyword(s):  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Intrinsic Reaction Coordinate Calculation ◽  
Automated Search

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

Chemistry ◽  
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).

scholarly journals The reaction force: Three key points along an intrinsic reaction coordinate

2005 ◽  
Vol 117 (5) ◽  
pp. 467-472 ◽  
Author(s):  
Peter Politzer ◽  
Alejandro Toro-Labbé ◽  
Soledad Gutiérrez-Oliva ◽  
Bárbara Herrera ◽  
Pablo Jaque ◽  
...  
Keyword(s):  
Reaction Force ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Key Points

Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes

2019 ◽  
Vol 21 (21) ◽  
pp. 11395-11404
Author(s):  
Abel Carreras ◽  
Luca Fuligni ◽  
Pere Alemany ◽  
Miquel Llunell ◽  
Josep Maria Bofill ◽  
...  
Keyword(s):  
Potential Energy ◽  
Conformational Analysis ◽  
Potential Energy Surface ◽  
Internal Rotation ◽  
Energy Surface ◽  
Computational Study ◽  
Reaction Coordinate

We present a computational study of a reduced potential energy surface (PES) to describe enantiomerization and internal rotation in three triptycyl-n-helicene molecules, centering the discussion on the issue of a proper reaction coordinate choice.

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