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Solvent Reorganization Energy and Electronic Coupling for Intramolecular Electron Transfer in Biphenyl-Acceptor Anion Radicals
?Jing-bo Wang,Jian-yi Ma,Xiang-yuan Li* ,Fu-cheng He,Ke-xiang Fu
Author NameAffiliationE-mail
?Jing-bo Wang College of Chemical Engineering, Sichuan University, Chengdu 610065, China; Institute for Nanobiomedical Technology and Membrane Biology, Sichuan University, Chengdu 610065, China  
Jian-yi Ma College of Chemical Engineering, Sichuan University, Chengdu 610065, China; Institute for Nanobiomedical Technology and Membrane Biology, Sichuan University, Chengdu 610065, China  
Xiang-yuan Li* College of Chemical Engineering, Sichuan University, Chengdu 610065, China; Institute for Nanobiomedical Technology and Membrane Biology, Sichuan University, Chengdu 610065, China xyli@scu.edu.cn 
Fu-cheng He College of Chemical Engineering, Sichuan University, Chengdu 610065, China  
Ke-xiang Fu College of Chemical Engineering, Sichuan University, Chengdu 610065, China  
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.
Key words:  Nonequilibrium salvation, Electron transfer, Solvent reorganization energy, Continuum model
FundProject:国家自然科学基金
Solvent Reorganization Energy and Electronic Coupling for Intramolecular Electron Transfer in Biphenyl-Acceptor Anion Radicals
王静波,马建毅,李象远*,何福城,傅克祥
摘要:
基于非平衡溶剂化理论和连续介质模型修改了GAMESS中的相关程序,实现了电子转移溶剂重组能的数值计算. 采用修改后的程序计算得到了联苯-雄甾烷-萘和联苯-雄甾烷-菲这两个体系电子转移的溶剂重组能约为60 kJ/mol. 这个结果与实验拟合值符合的很好. 利用线性反应坐标与Koopmans定理计算了电子转移耦合矩阵元,结果与实验拟合值有可比性.
关键词:  非平衡溶剂化,电子转移,溶剂重组能,连续介质模型
DOI:10.1088/1674-0068/21/01/45-54
分类号: