A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the Cope rearrangement of 1,5-hexadiene and its cyano derivatives

2005 ◽  
Vol 26 (14) ◽  
pp. 1427-1437 ◽  
Author(s):  
Victor Polo ◽  
Juan Andrés
Keyword(s):  
Catastrophe Theory ◽  
Electron Localization Function ◽  
Cope Rearrangement ◽  
Electron Localization ◽  
Localization Function ◽  
Joint Study

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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