亚苯基乙烯撑二聚物的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 dimeric phenylenvinylene

作　　者：孙秀云[1] 路大勇[1] 李正 颜力楷[3] 冯静东[3] 关威[3] 

机构地区：[1]吉林化工学院化工系,吉林吉林132022 [2]中国石油吉林石化研究院,吉林吉林132022 [3]东北师范大学化学学院,吉林长春130024

出　　处：《东北师大学报（自然科学版）》2004年第2期45-49,共5页Journal of Northeast Normal University(Natural Science Edition)

基　　金：教育部科学技术重点项目(01064);国家自然科学基金资助项目(20373009)

摘　　要：　采用量子化学PM3方法优化得到亚苯基乙烯撑二聚物的稳定结构,利用ZINDO-SOS∥PM3方法对它们的电子光谱及二阶非线性光学(NLO)性质进行计算.结果表明,该类化合物具有良好的NLO性质,亚苯基乙烯撑二聚物随着苯环的增加二阶NLO系数增大,其最大吸收光谱红移.The stable geometries of series of dimeric phenylenvinylene were optimized by (using quantun) chemistry PM3 method.On the basis of their structures-the electronic absorption spectra and nonlinear optical coefficients were calculated by ZINDO/SOS method.the (results showed) that this kind of oligomers has better nonlinear optical properties,and system 5 has largest β value,-43.485 2×10^(-42)C·m.With the increasing of the numbers of phenyl,the first hyperpolarizability of dimeric phenylenvinylene increased.At the same time,the maximal absorption spectrum of dimeric phenylenvinylene exhibit red-shift.

关 键 词：亚苯基乙烯撑二聚物 PM3 ZINDO-SOS NLO 电子结构 

分 类 号：O641[理学—物理化学]