Theoretical Study of the H^-+CH₃Cl S_N2 Reaction

Abstract

A theoretical study of the C_3v reaction path of the

H^- + CH₃Cl → CH₄+Cl^-

S_N2 reaction with the use of the GAUSSIAN 70 program reveals an earlier departure of the leaving group than in other ab initio studies of similar reactions involving poorer leaving groups, and predicts an intermediate planar structure that is highly ionic and which should be represented as a tight ion triplet, H^-[CH₃+]Cl^-.