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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.
The geometries of the target compound molecules were optimized at the B3LYP / LANL2DZ / 6-31G * level and were calculated at TD-B3LYP / LANL2DZ / 6-31 ++ G ** and B3LYP / LANL2DZ / 6-31 ++ G ** levels The electron absorption spectra and the second-order nonlinear optical properties of the target compounds were calculated. The calculated results show that the introduction of conjugate electron-donating groups red-shifted the maximum absorption wavelength of the complexes and the introduction of strong conjugated electron-withdrawing groups The absorption of the blue wavelength shifts the second-order nonlinear optical properties of the IrQ3-type complexes, and the electron transition belongs to the intra-ligand charge transfer (LLCT) for the AgQ-type complexes. For the complexes of PtQ2 and IrQ3 The electronic and electronic transition belong to the charge transfer of LLCT and some metal to the ligand.The substituent has almost no effect on the transition properties of the AgQ, PtQ2 and IrQ3 complexes.