取代基对8-羟基喹啉金属配合物电子光谱和二阶非线性光学性质的影响  

Effect of substituting groups on electronic spectra and second-order nonlinear optical properties of 8-hydroxyquinolinate metal complexes

作　　者：蔡静[1,2] 曾薇[1,2] 李权[1,2] 骆开均[1,2] 赵可清[1,2] 

机构地区：[1]四川师范大学化学与材料科学学院,成都610066 [2]先进功能材料四川省高校重点实验室,成都610066

出　　处：《物理学报》2009年第8期5259-5265,共7页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:50811140156);四川省教育厅自然科学基金(批准号:07ZA093);四川师范大学科研创新团队研究基金(批准号:025156)资助的课题~~

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.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.

关 键 词：8-羟基喹啉金属配合物 电子光谱 二阶非线性光学性质 密度泛函理论 

分 类 号：O621.1[理学—有机化学]