4 research outputs found
DECISIVE-FRAGMENT MODEL AND THEORETICAL CALCULATIONS OF SOLVENT REORGANIZATION ENERGIES IN SYMMETRICAL ELECTRON EXCHANGE-REACTIONS IN PARASUBSTITUTED NITROBENZENES
No full textThe 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
USE OF MOLECULAR ELECTROSTATIC POTENTIAL FOR THE DESCRIPTION OF SYMMETRICAL ELECTRON EXCHANGE-REACTION IN THE ARENE-ANION-ARENE RADICAL SYSTEM
No full textDECISIVE-FRAGMENT MODEL AND THEORETICAL CALCULATIONS OF SOLVENT REORGANIZATION ENERGIES IN SYMMETRICAL ELECTRON EXCHANGE-REACTIONS IN PARASUBSTITUTED NITROBENZENES
No full textThe 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
