DECISIVE-FRAGMENT MODEL AND THEORETICAL CALCULATIONS OF SOLVENT REORGANIZATION ENERGIES IN SYMMETRICAL ELECTRON EXCHANGE-REACTIONS IN PARASUBSTITUTED NITROBENZENES
Mv. Vener et al., DECISIVE-FRAGMENT MODEL AND THEORETICAL CALCULATIONS OF SOLVENT REORGANIZATION ENERGIES IN SYMMETRICAL ELECTRON EXCHANGE-REACTIONS IN PARASUBSTITUTED NITROBENZENES, Soviet electrochemistry, 28(9), 1992, pp. 1079-1084
The INDO method and Kirkwood-Westheimer approximation were used to cal
culate solvent reorganization energies in one-electron transfer proces
ses taking place in nitroarene/nitroarene radical-anion systems. The v
alues found correlated in a satisfactory manner with experimental valu
es. It was shown that the ''decisive-fragment model'' suggested previo
usly by the authors provides a satisfactory description of electron tr
ansfer processes in para-substituted nitrobenzenes.