reaction electronic flux
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Diels‐Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic flux

2020 ◽  
Vol 41 (23) ◽  
pp. 2022-2032 ◽  
Author(s):  
Jennifer Paola Hernández Mancera ◽  
Francisco Núñez‐Zarur ◽  
Soledad Gutiérrez‐Oliva ◽  
Alejandro Toro‐Labbé ◽  
Ricardo Vivas‐Reyes
Keyword(s):  
Reaction Mechanisms ◽  
Theoretical Study ◽  
Reaction Force ◽  
Alder Reaction ◽  
Diels Alder ◽  
Reaction Electronic Flux ◽  
Diels Alder Reaction

Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-π-methane Rearrangement

2018 ◽  
Vol 83 (11) ◽  
pp. 5969-5974 ◽  
Author(s):  
Ricardo A. Matute ◽  
Patricia Pérez ◽  
Eduardo Chamorro ◽  
Nery Villegas-Escobar ◽  
Diego Cortés-Arriagada ◽  
...  
Keyword(s):  
Reaction Electronic Flux

Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux

2017 ◽  
Vol 19 (22) ◽  
pp. 14512-14519 ◽  
Author(s):  
Cristina Ortega-Moo ◽  
Rocio Durán ◽  
Bárbara Herrera ◽  
Soledad Gutiérrez-Oliva ◽  
Alejandro Toro-Labbé ◽  
...  
Keyword(s):  
Phenolic Compounds ◽  
Hydrogen Atom ◽  
Reaction Force ◽  
Hydrogen Atom Transfer ◽  
Transfer Mechanism ◽  
Atom Transfer ◽  
Reaction Electronic Flux ◽  
Reactivity Indexes ◽  
Electron Donating Groups

Phenolic compounds represent an important category of antioxidants, DFT reactivity indexes proved that the substitution of electron donating groups in dihydroxybenzenes, favor the spontaneity of the hydrogen atom transfer mechanism.

The Beckmann rearrangement in the framework of reaction electronic flux

2016 ◽  
Vol 136 (1) ◽  
Author(s):  
Santanab Giri ◽  
Ricardo Inostroza-Rivera ◽  
Madhurima Jana
Keyword(s):  
Beckmann Rearrangement ◽  
Reaction Electronic Flux

Symmetry-adapted reaction electronic flux in cycloaddition reactions

2016 ◽  
Vol 135 (8) ◽  
Author(s):  
Nery Villegas-Escobar ◽  
Stefan Vogt-Geisse ◽  
Soledad Gutiérrez-Oliva ◽  
Alejandro Toro-Labbé
Keyword(s):  
Cycloaddition Reactions ◽  
Reaction Electronic Flux

Reaction electronic flux and its role in DNA intramolecular proton transfers

2016 ◽  
Vol 22 (6) ◽  
Author(s):  
Rocío Durán ◽  
Esteban Vöhringer-Martinez ◽  
Alejandro Toro-Labbé ◽  
Bárbara Herrera
Keyword(s):  
Reaction Electronic Flux ◽  
Proton Transfers

Chemical potential and reaction electronic flux in symmetry controlled reactions

2016 ◽  
Vol 37 (19) ◽  
pp. 1794-1800 ◽  
Author(s):  
Stefan Vogt-Geisse ◽  
Alejandro Toro-Labbé
Keyword(s):  
Chemical Potential ◽  
Reaction Electronic Flux

Insights into the chemical meanings of the reaction electronic flux

2015 ◽  
Vol 134 (11) ◽  
Author(s):  
Christophe Morell ◽  
Vincent Tognetti ◽  
Emmanuelle Bignon ◽  
Elise Dumont ◽  
Noemi Hernandez-Haro ◽  
...  
Keyword(s):  
Reaction Electronic Flux

Effects of the ionization in the tautomerism of uracil: A reaction electronic flux perspective

2015 ◽  
Vol 36 (28) ◽  
pp. 2135-2145 ◽  
Author(s):  
Al Mokhtar Lamsabhi ◽  
Soledad Gutiérrez-Oliva ◽  
Otilia Mó ◽  
Alejandro Toro-Labbé ◽  
Manuel Yáñez
Keyword(s):  
Reaction Electronic Flux
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