Insights into the mechanism of an S N2 reaction from the reaction force and the reaction electronic flux
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Insights into the mechanism of an S N2 reaction from the reaction force and the reaction electronic flux
Abstract
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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Artículo de publicación SCOPUS Artículo de publicación ISI
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URI: https://repositorio.uchile.cl/handle/2250/154983
DOI: 10.1021/jp3076707
ISSN: 10895639
15205215
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| J. Phys. Chem. A 2012, 116, 10015−10026
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