Theoretical Studies on Self-exchange Electron Transfer Between 2,3-Dicyano-5,6-dichloro-p-benzoquinone and Its Radical Anion

Chem. J. Chinese Universities

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Theoretical Studies on Self-exchange Electron Transfer Between 2,3-Dicyano-5,6-dichloro-p-benzoquinone and Its Radical Anion

QI Lin-Lin, WANG Quan-De, WANG Jing-Bo, FU Ke-Xiang, HE Fu-Cheng, LI Xiang-Yuan*

College of Chemical Engineering, Sichuan University, Chengdu 610065, China

Received:2008-10-28 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
Contact: LI Xiang-Yuan

Abstract

Abstract: We studied the self-exchange electron transfer reaction between 2,3-dichloro-5,6-dicyano-1,4-benzoquinone and its radical anion, on the basis of the non-equilibrium solvation theory in virtue of a constrained equilibrium state. Two different conformations of the parallel donor-acceptor complexes were considered. Using the new non-equilibrium solvation model combined with the linear reaction coordinate, we calculated the solvent reorganization energy in different solvents. The electronic coupling are obtained through the two-state model. The self-exchange electron transfer reaction rate constants in different solvents were calcu-lated and the results correlate well with the experimental values.

Key words: Non-equilibrium solvation, 2,3-Dicyano-5,6-dichloro-p-benzoquinone, Electron transfer, Solvent reorganization energy

CLC Number:

O641

TrendMD:

QI Lin-Lin, WANG Quan-De, WANG Jing-Bo, FU Ke-Xiang, HE Fu-Cheng, LI Xiang-Yuan*. Theoretical Studies on Self-exchange Electron Transfer Between 2,3-Dicyano-5,6-dichloro-p-benzoquinone and Its Radical Anion
[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Studies on Self-exchange Electron Transfer Between 2,3-Dicyano-5,6-dichloro-p-benzoquinone and Its Radical Anion

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