中文摘要：

运用密度泛函理论B3LYP方法对8-羟基喹啉（银、铂）（AgQ、PtQ2）金属配合物及其衍生物的非线性光学性质进行理论计算研究.结果表明：引入取代基使铂配合物的最强吸收波长产生较大红移.最低能量跃迁吸收来自最高占据分子轨道（HOMO）到最低空分子轨道（LUMO）的d→π＊和π→π＊跃迁,属于金属配体电荷转移（MLCT）与配体配体电荷转移（LLCT）.金属银和铂掺杂8-羟基喹啉使其三阶非线性光学系数γ值明显增大,并且在配合物上引入―Ph,―PhOCH3,―PhF2,―PhF5基团将进一步增大γ值.引入基团的供电子性越强,γ值增大的幅度越大,引入基团的吸电子性越强,γ值增大的幅度越小.

英文摘要：

Density functional theory with the B3LYP level was used to investigate the nonlinear optical properties of 8-hydroxyquinolinolate（Ag,Pt）（AgQ,PtQ2） metal complexes and their derivatives.The introduction of substituents resulted in considerable red shifts for the highest absorption wavelength of the Pt complexes.The lowest energy excitation absorption mainly consisted of d→π＊ and π→π＊ excitations from the highest occupied molecular orbital（HOMO） to the lowest unoccupied molecular orbital（LUMO）.Metal to ligand charge-transfer（MLCT） and ligand to ligand charge-transfer（LLCT） were mainly involved.Adulteration with the transition metals Pt and Ag resulted in a significant increase in the third-order nonlinear optical coefficient γ of 8-hydroxyquinolinolate.The introduction of ―Ph,―PhOCH3,―PhF2,and ―PhF5 further improved the γ value of the 8-hydroxyquinolinolate metal complexes.The gradient of the γ value increased with an increase in the electron-donating ability of the introduced substituent.This gradient was lower for substituent with a higher electron-accepting ability.