Mechanisms for the inversion of chirality: Global reaction route mapping of stereochemical pathways in a probable chiral extraterrestrial molecule, 2-aminopropionitrile

2015 ◽  
Vol 142 (7) ◽  
pp. 074307 ◽  
Author(s):  
Ramanpreet Kaur ◽  
Vikas
Keyword(s):  
Reaction Route ◽  
Global Reaction

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

2017 ◽  
Vol 8 (6) ◽  
pp. 4475-4488 ◽  
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.

scholarly journals Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds

2012 ◽  
Vol 2012 ◽  
pp. 1-13 ◽  
Author(s):  
Satoshi Maeda ◽  
Koichi Ohno ◽  
Keiji Morokuma
Keyword(s):  
Potential Energy ◽  
Carbonyl Compounds ◽  
Potential Energy Surfaces ◽  
Reaction Path ◽  
Photochemical Reactions ◽  
Reaction Route ◽  
Path Search ◽  
Global Reaction ◽  
Energy Surfaces ◽  
Critical Regions

In theoretical studies of chemical reactions involving multiple potential energy surfaces (PESs) such as photochemical reactions, seams of intersection among the PESs often complicate the analysis. In this paper, we review our recipe for exploring multiple PESs by using an automated reaction path search method which has previously been applied to single PESs. Although any such methods for single PESs can be employed in the recipe, the global reaction route mapping (GRRM) method was employed in this study. By combining GRRM with the proposed recipe, all critical regions, that is, transition states, conical intersections, intersection seams, and local minima, associated with multiple PESs, can be explored automatically. As illustrative examples, applications to photochemistry of formaldehyde and acetone are described. In these examples as well as in recent applications to other systems, the present approach led to discovery of many unexpected nonadiabatic pathways, by which some complicated experimental data have been explained very clearly.

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