新型非线性光学材料的分子设计—系列螺旋共轭化合物的结构、光谱及二阶非线性光学性质的理论研究  

Theoretical Study on the Structure, Electronic Spectra and Nonlinear Second- order Optical Properties of a Series of Spiroconjugated Molecules

作　　者：张锁秦[1] 封继康[2] 任爱民[1] 李耀先 

机构地区：[1]吉林大学化学系 [2]吉林大学理论化学研究所

出　　处：《化学学报》2001年第12期2105-2109,共5页Acta Chimica Sinica

基　　金：国家自然科学基金

摘　　要：采用AM1和ZINDO系列方法研究了螺旋共轭分子2,2′-螺二茚-1,1′,3,3′-四酮及其腈基衍生物的几何构型,研究了各分子的稳定构型,并以稳定构型为基础,计算了这些分子的电子光谱,二阶非线性光学系数βμ,β0,及电荷转移,考察了取代基变化对βμ的影响.计算结果表明所设计分子兼具较大的二阶非线性光学系数和较高的透过率,有希望成为一类新型的二阶非线性光学材料.The geometry structure, electronic spectra and nonlinear second - order optical properties of 2,2'-spirobiindan - 1, 1', 3, 3' - tetraone and it's derivatives were investigated using AMI and ZINDO series method. The relationship between the nonlinear second - order optical properties of the studied molecules and their substitutes was studied. The calculated results show that these molecules have high transparence as well as large nonlinear second - order optical susceptibilities.

关 键 词：螺旋共轭化合物 2 2′-螺二茚-1 1′ 3 3′-四酮 AM1 ZINDO-SOS 二阶非线性光学系数 结构 非线性光学材料 

分 类 号：O626[理学—有机化学] O621.22[理学—化学]