螺旋共轭分子2,2′-螺二茚-1,1′,3,3′-四酮及其衍生物的二阶非线性光学性质与分子结构关系的研究

Relationship Between the Molecular Structure of 2,2′-Spirobiindan-1,1′,3,3′-tetraone and It′s Derivatives and Their Nonlinear Second-order Optical Properties

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′-四酮及其含氮衍生物的几何构型和各分子的稳定构型 ,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 。

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 by using AM1 and ZINDO series method. The calculated UV-Vis spectra is in good agreement with the observed value; All studied molecule has no absorption above 400 nm, that is to say, these molecule has a good transparence. The relationship between the nonlinear second-order optical properties and the studied molecular structures of the compound and its derivatives was studied. The calculated results show that the electronic donating substituents attached on 5 position and the electronic withdrawing substitutents attached on the 5′ position have the highest nonlinear second-order ooptical susceptibilities these molecules are potential NLO materials due to the good transparence as well as large nonlinear second-order optical susceptibilities.