Published in
American Chemical Society, The Journal of Physical Chemistry A, 40(116), p. 10015-10026, 2012
DOI: 10.1021/jp3076707
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Insights into the Mechanism of an S(N)2 Reaction from the Reaction Force and the Reaction Electronic Flux
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- Must obtain written permission from Editor
- Must not violate ACS ethical Guidelines
- Must obtain written permission from Editor
- Must not violate ACS ethical Guidelines
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.