A THEORETICAL-ANALYSIS OF THE KINETICS OF REDUCTIVE CLEAVAGE OF THE CARBON-HALOGEN BOND IN TERT-BUTYL HALIDES IN POLAR-SOLVENT

Rate constants and activation energies of dissociative electron transf er reactions of t-butyl halides proceeding in polar solvent are calcul ated. A model is used in which potential energy of the bond C-X to be broken is described by a Morse function in reactant and an exponential curve in product. The parameters of the exponential function are take n from quantum chemical calculations of the radical anions of t-butyl halides. The reorganization energy of reaction is computed in the fram ework of the cavity model. Results of calculations are compared with e xperimental data.