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中文摘要：
在B3LYP／LANL2DZ／6．31G^＋水平上优化目标化合物分子的几何结构，并分别在TD—B3LYP／LANL2DZ／6．31＋＋G^＊＊和B3LYP／LANL2DZ／6—31＋＋G^＊＊水平计算目标化合物分子的电子吸收光谱和二阶非线性光学性质．计算结果表明，引入共轭给电子基使配合物分子的最大吸收波长红移，强共轭吸电子基的引入使配合物的最大吸收波长蓝移，取代基的引入使IrQ3型配合物的二阶非线性光学性质明显增大．对AgQ型配合物，电子跃迁属于配体内部的电荷转移（LLCT）．对PtQ2和IrQ3型配合物，电子跃迁属于LLCT和部分金属向配体的电荷转移．取代基对AgQ，PtQ2，IrQ3型配合物分子的跃迁性质几乎无影响．
英文摘要：
Geometry optimization of target complexes were performed at the level of B3LYP/ LanI2DZ/6-31G＊ , and their absorption spectra and the second nonlinear optical properties were calculated at the TD-B3LYP/LANL2DZ/6-31 ＋ ＋ G＊＊ level and B3LYP/LANL2DZ/6-31 ＋ ＋ G＊ ＊ level, respectively. The results indicate that the introduction of conjugated substituting groups of electron-donor and conjugated substituting groups of strong electron-accepter makes maximal absorption wavelength red-shifted and blue-shifted, respeetively. The introduction of conjugated substituting groups resuhes in obvious increase of second nonlinear optical properties for IrQ3 complexes. The electronic transfer belongs to intra-ligand charge transfer （LLCT） for AgQ complexes, and LLCT mixed with partially metal-to-ligand charge transfer for PtQ2 and IrQ3 complexes. There is no effect of substituting groups on transition properties for AgQ, PtQ2 and IrQ3 complexes.
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