title: Insights into the mechanism of an S(N)2 reaction from the reaction force and the reaction electronic flux.
abstract: The mechanism of a simple S(N)2 reaction, viz; OH(-) + CH(3)F = CH(3)OH + 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.
authors.affiliation: Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, Casilla 306, Correo 22, Santiago, Chile.
authors.forename: Santanab
authors.initials: S
authors.lastname: Giri
authors.forename: Eleonora
authors.initials: E
authors.lastname: Echegaray
authors.forename: Paul W
authors.initials: PW
authors.lastname: Ayers
authors.forename: Alvaro S
authors.initials: AS
authors.lastname: Nuñez
authors.forename: Fernando
authors.initials: F
authors.lastname: Lund
authors.forename: Alejandro
authors.initials: A
authors.lastname: Toro-Labbé