Insights into the Mechanismof an SN2 Reactionfrom the Reaction Force and the Reaction Electronic Flux.

The mechanism of a simple SN2 reaction, viz;OH–+ CH3F = CH3OH + F–has been studied within the framework of reactionforce and reactionelectronic flux. We have computationally investigated three differenttypes of reaction mechanisms with two different types of transitionstates, leading to two different products. The electronic transfercontribution of the reaction electronic flux was found to play a crucialrole in this reaction. Natural bond order analysis and dual descriptorprovide additional support for elucidating the mechanism of this reaction. [ABSTRACT FROM AUTHOR]