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  

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

作　　者：刘晓东[1] 于艳波[1] 仇永清[1] 孙世玲[1] 陈徽[1] 苏忠民[1] 王荣顺[1] 

机构地区：[1]东北师范大学化学学院,功能材料化学研究所,长春130024

出　　处：《高等学校化学学报》2008年第9期1816-1820,共5页Chemical Journal of Chinese Universities

基　　金：长江学者和创新团队发展计划资助项目基金(批准号:IRT0714);吉林省杰出青年基金(批准号:20050107);东北师范大学自然科学青年基金(批准号:111494117)资助

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.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.

关 键 词：十二顶点邻位双取代碳硼烷 密度泛函理论 二阶NLO性质 

分 类 号：O641[理学—物理化学]