二联吡啶及其二氮取代衍生物电子性质和非线性光学性质的理论研究  

Theoretical studies on electronic properties and nonlinear optical properties of bipyridine and their nitrogen substituted derivatives

作　　者：姜有昌[1] 刘景芳[1] 颜力楷[2] 兰亚乾[2] 赵雅辉[2] 

机构地区：[1]辽宁农业职业技术学院基础部,辽宁熊岳115214 [2]东北师范大学化学学院功能材料化学研究所,吉林长春130024

出　　处：《分子科学学报》2004年第1期12-15,共4页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(20243003);吉林省科技厅资助项目(2000551);教育部重点资助项目(01063)

摘　　要：　采用量子化学PM3方法优化得到二联吡啶及四种二氮取代衍生物的稳定结构,利用ZINDO-SOS∥PM3方法对它们的二阶和三阶非线性光学性质进行计算.结果表明,该类化合物具有良好的非线性光学性质,其中1,6,1′,6′-四氮取代联苯的β值最大,为73 2082C·m,而2,4,2′,4′-四氮取代联苯的三阶非线性光学性质最显著.The stable geomteries of bipyridine and their nitrogen substituted derivatives were optimized by using quantum chemistry PM3 method.On the basis of their structures,the nonlinear optical coefficients were calculated by ZINDO/SOS method.The results showed that this kind of compounds have better nonlinear optical properties,and compound 5 has largest β value,73.208 2 C·m,,compound 3 has remarkable second hyperpolarizbility.

关 键 词：联吡啶 PM3 ZINDO-SOS NLO 电子结构 

分 类 号：O626[理学—有机化学]