DECISIVE-FRAGMENT MODEL AND THEORETICAL CALCULATIONS OF SOLVENT REORGANIZATION ENERGIES IN SYMMETRICAL ELECTRON EXCHANGE-REACTIONS IN PARASUBSTITUTED NITROBENZENES

Abstract

The INDO method and Kirkwood-Westheimer approximation were used to calculate solvent reorganization energies in one-electron transfer processes taking place in nitroarene/nitroarene radical-anion systems. The values found correlated in a satisfactory manner with experimental values. It was shown that the ''decisive-fragment model'' suggested previously by the authors provides a satisfactory description of electron transfer processes in para-substituted nitrobenzenes