中文摘要：

由于配合物结构的特异性，其光学非线性体现出与传统非线性材料不同的特征，对于其光学非线性性质（NLO）影响因素的研究也一直是一个重要的课题。通过系统地研究金属离子与配体对金属配合物三阶非线性的影响，我们发现金属与配体均对三阶非线性光学性能有着至关重要的作用，并进一步通过量化计算证实了金属离子和配体对金属配合物三阶NLO性能的影响，也就是说金属或配体在前线轨道中的占有率影响了配合物的非线性光学性质。同时，我们得出Ag配合物具有比较强的三阶非线性光学性能，这一发现为三阶非线性光学材料的发展指明了方向。

英文摘要：

The nonlinear optical （NLO） properties of complex embody different characteristics with the traditional nonlinear materials due to the specificity of complex structures. Therefore, it has always been an important topic to research the influence factors of the nonlinear optical properties. By systematically investigating the influence of the metal ions or ligands on the third-order NLO properties of metal complexes, we found that both the metal ions and ligands could make important contributions to the NLO properties. The contribution that the metal ions and ligands make to the NLO properties could be determined by quantum chemical calculations,namely, their possession ratios in the frontier molecular orbital influence the nonlinear properties of complexes. In addition, our research revealed that Ag（I） complex possessed very strong third-order NLO properties, which points out the direction for the development of the third-order nonlinear optical materials.