Solvent Reorganization Energy and Electronic Coupling for Intramolecular Electron Transfer in Biphenyl-Acceptor Anion Radicals |
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| Authors: | ?Jing-bo Wang Jian-yi M Xiang-yuan Li Fu-cheng He and Ke-xiang Fu |
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| Institution: | College of Chemical Engineering, Sichuan University, Chengdu 610065, China; Institute for Nanobiomedical Technology and Membrane Biology, Sichuan University, Chengdu 610065, China,College of Chemical Engineering, Sichuan University, Chengdu 610065, China; Institute for Nanobiomedical Technology and Membrane Biology, Sichuan University, Chengdu 610065, China,College of Chemical Engineering, Sichuan University, Chengdu 610065, China; Institute for Nanobiomedical Technology and Membrane Biology, Sichuan University, Chengdu 610065, China,College of Chemical Engineering, Sichuan University, Chengdu 610065, China,College of Chemical Engineering, Sichuan University, Chengdu 610065, China |
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| Abstract: | A novel algorithm was designed and implemented to realize the numerical calculation of the solvent reorganization energy for electron transfer reactions, on the basis of nonequilibrium solvation theory and the dielectric polarizable continuum model. Applying the procedure to the well-investigated intramolecular electron transfer in biphenyl-androstane-naphthyl and biphenyl-androstane-phenanthryl systems, the numerical results of solvent reorganization energy were determined to be around 60 kJ/mol, in good agreement with experimental datKoopman's theorem was adopted for the calculation of the electron transfer coupling element, associated with the linear reaction coordinate approximation. The values for this quantity obtained are acceptable when compared with experimental results. |
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| Keywords: | Nonequilibrium salvation Electron transfer Solvent reorganization energy Continuum model |
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