二氰基三维苯多烯共轭化合物电子光谱及非线性光学性质的INDO/SOS研究  

INDO/SOS investigation of electronic spectrum and NLO property of sterically stabilized phenylpolyene bridged chromophores with dicyan group

作　　者：阚玉和[1] 

机构地区：[1]淮阴师范学院化学系,江苏淮安223001

出　　处：《东北师大学报（自然科学版）》2004年第3期61-65,共5页Journal of Northeast Normal University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(20243003);江苏省高校自然科学研究计划项目(03KJD150049)

摘　　要：　以量子化学半经验AM1方法优化几何构型为基础,应用INDO/CI方法对几种D-π-A型二氰基三维苯多烯及其脂环化合物的垂直跃迁能进行了计算,同时应用完全态求和(SOS)公式计算了二阶非线性光学(NLO)系数β.讨论了体系的共轭性、烯链链长变化及烯链脂环化对共轭体系结构和电子光谱的影响.结果表明:随着共轭链长度增加共轭程度增大,体系β值增大,λmax红移;烯链的脂环化使β值变小,而λmax蓝移.The vertical transition energies of sterically stabilized phenylpolyene-bridged chromophores with dicyan group and their alicyclic ring-locked derivatives structure were investigated with INDO/CI method based on semiempirical method AM1 optimized geometries.The second-order nonlinear optical coefficients β were calculated according to the sum-over states(SOS)formula.In addition,the effects of chain length and alicyclic ring-locking of the designed systems on electronic spectra and β value were investigated.The results indicate that the higher conjugation degree and the long of the π-conjugated bridge,the larger λ_(max) and β.λ_(max) blue shift and reduced β values were obtained when the polyene occurred alicyclic ring-locked.

关 键 词：苯多烯 INDO CI INDO SOS 电子光谱 二阶NLO性质 

分 类 号：O641[理学—物理化学]