8-羟基喹啉银(铂)金属配合物电子光谱与非线性光学性质  

Electronic Spectra and Nonlinear Optical Properties of 8-Hydroxyquinolinolate-Ag(Pt) Metal Complexes

作　　者：卫航[1] 张荣红[1] 袁波[1] 杨帆[1] 李权[1] 赵可清[1] 

机构地区：[1]四川师范大学化学与材料科学学院,先进功能材料四川省高校重点实验室,成都610066

出　　处：《物理化学学报》2011年第2期302-308,共7页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金(50973076);四川省科技计划项目(2010JY0041);四川师范大学科研经费(09ZDL03)资助~~

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.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.

关 键 词：密度泛函理论 8-羟基喹啉 金属配合物 非线性光学性质 电子光谱 

分 类 号：O641.4[理学—物理化学]