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