Artículos de revistas
Insights into the mechanism of an S N2 reaction from the reaction force and the reaction electronic flux
Fecha
2012Registro en:
| J. Phys. Chem. A 2012, 116, 10015−10026
10895639
15205215
10.1021/jp3076707
Autor
Giri, Santanab
Echegaray, Eleonora
Ayers, Paul W.
Núñez Vásquez, Álvaro
Lund Plantat, Fernando
Toro Labbé, Alejandro
Institución
Resumen
The mechanism of a simple S N2 reaction, viz; OH - + CH 3F = CH 3OH + F - has been studied within the framework of reaction force and reaction electronic flux. We have computationally investigated three different types of reaction mechanisms with two different types of transition states, leading to two different products. The electronic transfer contribution of the reaction electronic flux was found to play a crucial role in this reaction. Natural bond order analysis and dual descriptor provide additional support for elucidating the mechanism of this reaction
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