查尔酮及其衍生物的电子光谱和非线性光学性质的量子化学计算研究  

Quantum Chemical Calculation of Electronic Spectra and Secondorder Optic Sroperties of Chalcones Derivative

作　　者：王丽芝[1] 祁烁[1] 刘景林[2] 母继荣[1] 武忠伟[3] 成泰民[1] 

机构地区：[1]沈阳化工学院数理系,辽宁沈阳1101422 [2]佳木斯大学理学院物理系,黑龙江佳木斯154007 [3]哈尔滨工业大学物理系,黑龙江哈尔滨150001

出　　处：《佳木斯大学学报（自然科学版）》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)

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.

关 键 词：查尔酮 二阶非线性光学 量子化学计算 

分 类 号：O649[理学—物理化学]