摘要
以量子化学半经验方法AM1优化构型为基础,利用ZINDO/CI方法研究了查尔酮及其衍生物的电子光谱,同时利用ZINDO/CI-SOS程序计算了它们的二阶非线性光学系数β值,从而探索分子结构与电子光谱及非线性光学性质的关系.理论计算结果表明:查尔酮及其衍生物分子内存在较强的分子内电荷转移.体系共轭程度越高,体系的β值越大同时λmax发生红移.
On the basis of geometry optimized by quantum chemical AM1 method, electronic spectrum of novel Chalcones derivative was discussed with ZINDO/CI method. The secondorder optical susceptibilities β of Chalcones derivative were calculated with ZINDO/CI - SOS program. Theoretical calculation showed that a class of donor - acceptot substituted Chalcones derivative possessed better nonlinear optical property. The results suggested that the max values of β and λ, become larger with the increase of the length of conjugate chain, which should be used to aid the design of dyes with a nice optical material.
出处
《佳木斯大学学报（自然科学版）》
CAS
2009年第3期382-384,387,共4页
Journal of Jiamusi University：Natural Science Edition
基金
辽宁省教育厅科学技术研究项目(20060667)
关键词
查尔酮
二阶非线性光学
量子化学计算
chalcones derivative
Second- order optics
quantum chemical method
