两种C~6~0双炔衍生物的结构、光谱和二阶非线性光学性质的 理论研究

用INDO/2和INDO/SCI方法,计算了C~6~0C(C=CH)~2基态电子结构和电子光谱,所得结果与实验结果基本一致.在此基础上,设计了C60(C=CH)~2,并用同样方法计算了电子结构和光谱.在正确的电子光谱基础上,用ZINDO-SOS方法计算了2个分子的二阶非线性光学系数β~i~j~k和β~μ,并对其结果进行了分析和讨论.结论是,乙炔基与C~6~0(C=CH)~2有更大的非线性光学系数,是有希望的非线性光学备选材料分子。

Theoretical studies of structures,electronic spectra and nonlinear second-order optical properties of two diacetyleny-substituted[60] fullerene

The electronic structures of ground state and electronic spectrum of C~6~0C(C=CH)~2 were calculated using INDO/2 and INDO/SCI methods. Furthermore,we designed molecule C~6~0(C=CH)~2 and calculated its electronic structure and spectrum using same methods. The calculated results agree fairly well with the experimental ones. The nonlinear second-order optical susceptibilities β~i~j~k and β~μ calculations have been performed using ZINDO-SOS method on the basis of the correct electronic spectra. Analysis and discussion fo the obtained results have been made. The conclusion is: C~6~0(C=CH)~2 with its diacetylene group directly bound to the 60] fullerene hase a bigger β value than C~6~0C (C=CH)~2 and therefore might be potential nonlinear optical material.