Ion pairs as intermediates in substitutions of benzilic substrates. A scrf study including solvent effects

Abstract

Self Consistent Reaction Field (SCRF) ealculations, including dielectric solvent effects, have been performed to analyze the relative stabilities of the different chernical species found in substitution reactions involving benzilic substrates. The results obtained using the SCRF model, implemented within the SCF - CNDO/2 approach, show that the major part of the solvent stabilization manifests itself during dissociation rather than the formation of ion pairs structures present as intermediate states.