Dynamic origin of the stereoselectivity of a nucleophilic substitution reaction.

ABSTRACT: A nucleophilic substitution on a dichlorovinyl ketone was studied experimentally and computationally. A mixture of products is observed experimentally, but a conventional computational analysis does not account for the formation of the minor stereoisomer. Instead, the product mixture is predicted accurately from a dynamic trajectory study on a bifurcating energy surface. The dynamic origin of the stereoselectivity of the reaction is discussed.

SUBMITTER: Bogle XS 

PROVIDER: S-EPMC3417076 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature