中文摘要：

使用含时密度泛函理论（TDDFT）B3LYP方法计算了IB，IIB，VIIIB过渡金属与8-羟基喹啉络合（MQ）后，配合物的电子光谱以及二阶非线性光学性质．结果表明，掺杂过渡金属后，形成络合物的能隙值减小100～150kJ／mol，最大吸收波长红移150-200nm左右．电子从基态到激发态的跃迁主要为π-π^＊，n→π^＊跃迁，属于LLCT，MLCT过程．IB的络合物MQ以及VIIIB的络合物MQ3表现出良好的非线性光学性质．

英文摘要：

The TD-DFT theory method has been used to investigate the electronic spectra and second-order nonlinear optical properties of 8-quinolinolate complexes liganded with transition metals in IB, IIB and VIIIB groups. The results show that adulteration with the transition metal can make the energy gaps of complexes smaller and the largest absorption wavelength red-shift by about 150-200 nm. Electronic transition from the ground state to excited state is π→π^＊, n→π^＊ transitions, belonging to LLCT, MLCT. The IB and VIIIB group metal complexes MQ and MQ3 have displayed good nonlinear optical properties.