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

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...

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