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.
出处
《分子科学学报》
CAS
CSCD
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)
