【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.更多还原

【Abstract】 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.更多还原