Visualization of the Intrinsic Reaction Coordinate and Global Reaction Route Map by Classical Multidimensional Scaling

A methodology to analyze a trajectory on-the-fly (TOF) based on a global reaction route map consisting of intrinsic reaction coordinate (IRC) pathways is proposed.

Download Full-text

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).

Download Full-text

Exploring the full catalytic cycle of rhodium(i)–BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation

Chemical Science ◽

10.1039/c7sc00401j ◽

2017 ◽

Vol 8 (6) ◽

pp. 4475-4488 ◽

Cited By ~ 13

Author(s):

Takayoshi Yoshimura ◽

Satoshi Maeda ◽

Tetsuya Taketsugu ◽

Masaya Sawamura ◽

Keiji Morokuma ◽

...

Keyword(s):

Graph Theory ◽

Reaction Mechanism ◽

Catalytic Cycle ◽

Theory Approach ◽

Allylic Amines ◽

Reaction Route ◽

Reaction Method ◽

Mapping Strategy ◽

Global Reaction ◽

Induced Reaction

The reaction mechanism of the cationic rhodium(i)–BINAP complex catalysed isomerisation of allylic amines was explored using the artificial force induced reaction method with the global reaction route mapping strategy.

Download Full-text

Global Reaction Route Mapping on Potential Energy Surfaces of Formaldehyde, Formic Acid, and Their Metal-Substituted Analogues

The Journal of Physical Chemistry A ◽

10.1021/jp061149l ◽

2006 ◽

Vol 110 (28) ◽

pp. 8933-8941 ◽

Cited By ~ 210

Author(s):

Koichi Ohno ◽

Satoshi Maeda

Keyword(s):

Potential Energy ◽

Formic Acid ◽

Potential Energy Surfaces ◽

Reaction Route ◽

Global Reaction ◽

Energy Surfaces

Download Full-text

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

Canadian Journal of Chemistry ◽

10.1139/v90-102 ◽

1990 ◽

Vol 68 (5) ◽

pp. 666-673 ◽

Cited By ~ 6

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.

Download Full-text