MOLECULAR DESIGN STUDY ON THE NEW ORGANIC NONLINEAR OPTICAL MATERIALS

作     者：曹阳 邱国芳 Cao Yang Qiu Guofang Chemistry Department

作者机构：Chenistry Department 

出 版 物：《苏州大学学报（自然科学版）》 (Journal of Soochow University(Natural Science Edition))

年 卷 期：1992年第8卷第2期

页      面：195-200页

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 

主　　题：有机非线性 光学材料 有机分子 无机晶体 锂铌酸盐 

摘      要：In this paper,the second-order nolinear-optical coefficients of a series of conjugated substituted polyenes have been colculated by the semi-empirical CNDO/S-CI *** have studied in deiail the influence on the number of substituents,the location of the substituents and the conjugation length in motecules to the NLO coefficient Bvace The results showed that the introduetion of the electroinc donor and acceptor groups and the increase in the distance between the substituents and the conjugated length may lead to enhanced NLO *** is also shown that the caiculoted In Bvec is linear with the number of double bonds in planar and linear tians substituted polyenes.A saturation effect in substitution is also *** on these discussion one can provide the theorilical guidelines for designing and synthesizing of molecules with larger NLO coefficients.