4-N-甲基苯乙烯砒啶盐衍生物非线性光学性质的理论研究

设计了9种4-N-甲基苯乙烯砒啶盐衍生物分子,以密度泛函B3LYP/6-31G方法优化的构型为基础,采用耦合微扰(CPHF)方法研究了体系的非线性光学性质,对体系的电荷布居、吸收光谱及前线分子轨道等性质进行了分析,发现用线性关系对各分子一阶静态超极化率、基态和激发态偶极矩差、激发能及取代基给电子能力之间的关系进行描述是可行的,而且该分子体系的非线性光学响应完全可用二能级模型近似处理.

Theoretical studies on molecular nonelinear optical properties of 4-N-methylstilbazonium salt derivatives

Nine kinds of 4-N-methylstilbazonium salt derivatives were designed,based on the geometries optimized by density functional theory(DFT) B3LYP/6-31G method,the nonlinear optical properties of derivatives were investgated by coupled perturbed Hartree-Fock(CPHF) method,the charge distribution,absorption spectrum and frontier molecular orbits were also analysed.It was found that the relation between the first-order static hyperpolarizability,the changes of dipole mements between ground state and excited state,excitation energy and the ability of substituents donating electrons can be described by linear relation.The nonlinear optical response of derivatives can be approximately treated by two-level model.