A SIMPLE SOLVENT MODEL FOR ELECTRON-TRANSFER REACTIONS

An application of the polarizable continuum solvent model to the Fe2+/ Fe3+ electron exchange reaction in water is presented. The model accou nts for the internal energy of the ions, and the electrostatic and rep ulsion terms of the solute-solvent interaction. By describing all the solvent motions with only two geometrical parameters, one finds an act ivation energy in good agreement with experimental values; the model p rovides a simple and coherent description of the diffusion and activat ion steps of the reaction, and a way of directly calculating a quantit y that appears in the expression of electronic transmission factor.