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

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。

Theoretical study on the structure, electronic spectra and nonlinear secondl: Order optical properties of a series of spiroconjugated molecules

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 AM1 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.