摘要
应用半经验AM1量子化学方法研究了8种C60异噁唑环衍生物的结构,以AM1优化几何构型为基础,用ZINDO/CIS方法计算了目标分子的电子光谱.结果表明,异噁唑环的引入导致HOMO与LUMO间的能级差减小, C60母体与加成基团之间存在分子内电荷转移.计算所得电子光谱值与实验结果较吻合,几种化合物在400nm以上均产生非C60特征吸收峰,这些峰是电荷从加成基团向C60部分转移产生的.用FF/AM1方法计算了分子非线性光学系数α、β、γ值,在所得计算结果上推测了影响体系非线性光学系数效应的因素.
The AM1 semiempirical calculation method was employed to study the structures and electronic properties of aseries of isoxazolo-fullerene derivatives. Based on the AM1 geometry optimization, the electronic spectra of molecules were studied by using ZINDO/CIS methods. The results indicated the HOMO-LUMO energy gaps of those isoxazolo-fullerenes were lower than that of C_ 60 . There existed the intramolecular electron transfer from the additional section to C_ 60 moiety. The electronic spectrum data showed that the exception of the absorption was beyond 400 nm.The results were in good accordance with the experiment results. Nonlinear optical susceptibilities α, β and γ of molecules were calculated according to Finite Field(FF)/AM1, and the influence of molecular structures on nonlinear optical properties was examined.
基金
ProjectsupportedbytheNationalNaturalScienceFoundationofChina
