Calculations of kinetic isotope effects for SN2 bromine exchange reactions of alkyl bromides: development of transition-state force field for calculation of nonpotential energy effects

Abstract

A transition-state force field for S/sub N/2 bromine-exchange reactions with a series of alkyl bromides has been developed and checked by calculation of /sup 14/C primary and (mostly) /sup 2/H secondary hydrogen isotope effects for these reactions in reasonable agreement with experimental values for related reactions.