A theoretical investigation on the role of solvent in solvolytic reactions. Part 7. CH2LiF in Water

Abstract

The effect of water, a highly polar solvent, on the dissociation of CH₂LiF, the simplest prototype of halogenolithiocarbenoids, is studied by MO-SCF theory at the CNDO/2 level of approximation. Ten water units are used to describe the first hydration shell. Different dissociative pathways are examined. CH₂LiF is predicted to dissociate to hydrated CH₂Li⁺ and F^– ions with formation of intermediates, whose geometries are interpreted in terms of ion pair structures.