Understanding Reaction Mechanisms in Organic Chemistry from Catastrophe Theory Applied to the Electron Localization Function Topology

2008 ◽  
Vol 112 (31) ◽  
pp. 7128-7136 ◽  
Author(s):  
Victor Polo ◽  
Juan Andres ◽  
Slawomir Berski ◽  
Luis R. Domingo ◽  
Bernard Silvi
Keyword(s):  
Organic Chemistry ◽  
Catastrophe Theory ◽  
Reaction Mechanisms ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Localization Function

Topological Unraveling the [3+2] Cycloaddition (32CA) Reaction between N-Methylphenylnitrone and Styrene Catalyzed by Chromium Tricarbonyl Complex from Electron Localization Function and Catastrophe Theory.

2021 ◽  
Author(s):  
Abel Idrice I ADJIEUFACK ◽  
Jean Moto Ongagna ◽  
Joseline Flore KENMOGNE KENMOGNE ◽  
Ibrahim M. Mbouombouo Ndassa
Keyword(s):  
Activation Energy ◽  
Catastrophe Theory ◽  
Reaction Mechanisms ◽  
Energy Analysis ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Tricarbonyl Complex ◽  
Chromium Tricarbonyl ◽  
Localization Function

We have investigated the reaction mechanisms of [3+2] cycloaddition (32CA) between N-methylphenylnitrone and styrene catalyzed by chromium tricarbonyl complex at the MPWB1K/6-311G(d,p) level of approximation. Activation energy analysis reveals that...

A Theoretical Study on the Reaction Mechanism for the Bergman Cyclization from the Perspective of the Electron Localization Function and Catastrophe Theory

2005 ◽  
Vol 109 (16) ◽  
pp. 3687-3693 ◽  
Author(s):  
Juan C. Santos ◽  
Juan Andres ◽  
Arie Aizman ◽  
Patricio Fuentealba ◽  
Victor Polo
Keyword(s):  
Reaction Mechanism ◽  
Catastrophe Theory ◽  
Theoretical Study ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Bergman Cyclization ◽  
Localization Function

Olefin Epoxidation by Molybdenum Peroxo Compound: Molecular Mechanism Characterized by the Electron Localization Function and Catastrophe Theory

2011 ◽  
Vol 115 (4) ◽  
pp. 514-522 ◽  
Author(s):  
Slawomir Berski ◽  
Fabrício R. Sensato ◽  
Victor Polo ◽  
Juan Andrés ◽  
V. S. Safont
Keyword(s):  
Molecular Mechanism ◽  
Catastrophe Theory ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Olefin Epoxidation ◽  
Localization Function

scholarly journals An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions

2008 ◽  
Vol 120 (4-6) ◽  
pp. 341-349 ◽  
Author(s):  
Victor Polo ◽  
Patricio Gonzalez-Navarrete ◽  
Bernard Silvi ◽  
Juan Andres
Keyword(s):  
Gas Phase ◽  
Molecular Mechanism ◽  
Catastrophe Theory ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Theory Analysis ◽  
Localization Function ◽  
Sn2 Reactions

Electronic fluxes during diels-alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory

2012 ◽  
Vol 33 (30) ◽  
pp. 2400-2411 ◽  
Author(s):  
Patricio González-Navarrete ◽  
Luis R. Domingo ◽  
Juan Andrés ◽  
Slawomir Berski ◽  
Bernard Silvi
Keyword(s):  
Catastrophe Theory ◽  
Diels Alder ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Localization Function
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