Journal article
Insights into the Mechanism of an SN2 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. …
Authors
Giri S; Echegaray E; Ayers PW; Nuñez AS; Lund F; Toro-Labbé A
Journal
The Journal of Physical Chemistry A, Vol. 116, No. 40, pp. 10015–10026
Publisher
American Chemical Society (ACS)
Publication Date
October 11, 2012
DOI
10.1021/jp3076707
ISSN
1089-5639