不对称双席夫碱过渡金属配合物的电子光谱和非线性光学性质的 理论研究

本文采用密度泛函理论中的M05方法对比研究了一类双席夫碱及其衍生物与金属Co、Ni和Cu配位后配合物的结构，非线性光学性质以及激发态性质. 结果表明，Co配合物的三重态，Ni配合物的二重态以及Cu配合物的单重态为最佳稳定结构. 通过最佳稳定结构计算得到的配合物非线性光学性质表明，三种金属配合物中Cu配合物表现出较高的一阶和二阶超极化率. 通过对其激发态性质分析表明在配体苯环上引入甲氧基使电子跃迁种类减少，导致超极化率下降，非线性光学性质减弱.

Theoretical investigation onthe UV -Vis spectra and Nonlinear Optical Propertiesof of asymmetric bis-Schiff bases and their complexes

Taking DFT M05 method study the structure, nonlinear optical property and excitation state of complexes of a double Schiff base and its metal derivatives metals Co, Ni and Cu complexes. The results show that, triplet state of Co Complexes, doublet state of Ni complexes and singlet state of Cu complexes are the best stable structure. Nonlinear optical properties of complexes obtained by calculating the optimal stable structure shows that among the three metal complexes, Cu complexes have a higher rate of first and second order hyperpolarization. The analysis shows that the introduction of the methoxyl to the benzene will decrease its electronic transition species, resulting in hyperpolarization rate down and the nonlinear optical properties weakened