2-苯基苯并咪唑衍生物非线性光学性质的从头算研究  

Ab initio calculation on nonlinear optical property of 2-phenylbenzimidazole and its derivatives

作　　者：王传明[1] 卑凤利[1] 杨绪杰[1] 陆路德[1] 汪信[1] 

机构地区：[1]南京理工大学材料化学实验室,江苏南京210094

出　　处：《分子科学学报》2004年第2期35-40,共6页Journal of Molecular Science

基　　金：江苏省自然科学基金资助项目(BK2003097)

摘　　要：　采用HF/6-31G 方法优化分子构型,在此基础上用CPHF方法系统地研究了多种基团取代的2-苯基苯并咪唑衍生物的二阶非线性光学系数βvec,并对βvec的影响因素进行了探讨,为进一步设计综合性能优良的有机非线性光学材料提供理论指导.The structures of 2-phenylbenzimidazole and its derivatives have been studied by using HF/6-31 G~* level.On the basis of ab initio calculation,the second-order nonlinear optical properties of 2-phenylbenzimidazole and its derivatives have been investigated systematically by using couple-perturbed Hartree-Fork(CPHF)method,and the factors that influence the second-order NLO polarizabilities are also studied in order to offer a theoretical instruction for designing organic NLO materials possessing good properties.

关 键 词：2-苯基苯并咪唑衍生物 二阶非线性光学性质 从头算 设计 光电材料 

分 类 号：O626.23[理学—有机化学] TN204[理学—化学]