A theoretical study of the solvent effect on dissociation reactions. The role of the first solvation shell

Within a model describing the solvent effect as mainly due to a restricted number of molecules simulating the first solvation shell, a theoretical study of dissociation reactions, performed by LCAO-MO-SCF approximation at CNDO/2 level, is presented. Several solutes in different solvents have been considered, and in particular the results of a study on the dissociation of CH 3F in H 2 are shown in detail