六元碳环邻位对称取代的Λ-型分子非线性光学系数的计算  

Computational Study on Nonlinear Optical Properties of Λ-Shaped Molecules with Six-membered Carboatomic Ring of Symmetrical Substituent

作　　者：罗姗姗[1] 仇永清[1] 刘春光[1] 孙世玲[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》2010年第7期1436-1441,共6页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20873017);长江学者和创新团队发展计划项目(批准号:IRT0714)资助

摘　　要：采用密度泛函理论(DFT)的BHandHLYP/6-31G*方法,对3类含有六元碳环的Λ-型分子的几何构型进行优化.在优化结构的基础上,结合有限场方法(FF)和含时密度泛函理论(TD-DFT)对分子的二阶非线性光学(NLO)活性及电子吸收光谱进行研究.结果表明,在拐点处环己烷的构象不同时,分子电荷分布、偶极矩、极化率、二阶NLO系数和电子吸收光谱等变化很小.以苯环为拐点片段的分子有所不同,当支链取代基R增大时,以苯环为拐点片段分子的极化率和二阶NLO系数增加明显.Density functional theory（ DFT） BHandHLYP at 6-31G＊ level was employed to optimize the structures of three kinds of Λ-shaped molecules with six-membered carboatomic ring. 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 nonlinear optical（ NLO） property and molecular electric spectrum were calculated. The results indicate that when the conformation of cyclohexane of inflexion is different,the charge distrbution,the dipole moment,the polarizability,the second-order NLO coefficients and the electric spectrum of molecules are slightly variational. The molecule with benzene of inflexion is different from the molecules with cyclohexane of inflexion,when the substituting group R of branched chain is increscent,the polarizability and second-order NLO coefficient are more explicitly increased.

关 键 词：Λ-型分子 非线性光学性质 密度泛函理论 

分 类 号：O641[理学—物理化学]