中文摘要：

采用密度泛函理论（DFT）B3LYP/6-31G＊方法,对系列十二顶点邻位双取代碳硼烷（C2B10H12）衍生物的几何构型进行优化.在所得优化结构的基础上,结合有限场方法（FF）和含时密度泛函理论（TD-DFT）对这些分子的二阶非线性光学（NLO）活性及电子吸收光谱进行了研究.结果表明,邻位双取代碳硼烷有较强的吸电子作用,与有机基团形成D-π-A结构时,可以起到很好的受体作用.当给体部分或桥的共轭性好,给体的给电子能力强时,邻位双取代碳硼烷的吸电子作用更明显,从而增强了分子的二阶NLO响应.

英文摘要：

Density functional theory （DFT） B3 LYP at 6-31 G^＊ level was employed to optimize the structures of a series of 12-vertex bis-substituted o-carborane derivatives. On the basis of obtaining stable molecular configuration, combined with finite field（FF） method and time-dependent density-functional theory（TD-DFT）, the second-order NLO property and molecular electric spectrum was calculated. The results indicate that 12-vertex bis-substituted o-carborane shows the ability to pull an electron. When 12-vertex bis-substituted o-carborane forms D-π-A structure with organic group, it can be regard as a good acceptor. When donor or bridge has fine conjugate property, 12-vertex bis-substituted o-carborane will show a stronger ability to pull an electron and the second-order NLO response of the molecules will increase.