十二顶点邻位双取代碳硼烷衍生物二阶NLO性质的理论研究

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.

DFT Study on Second-order Nonlinear Optical Properties of a Series of 12-Vertex Bis-substituted o-Carborane Derivatives

Density functional theory(DFT) B3LYP at 6-31G* 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 confi-guration, 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.