金属有机配合物的分子结构与非线性光学性质研究-物理化学专业论文.docxVIP

四川师范大学硕士学位论文到。因此，把540 四川师范大学硕士学位论文 到。因此，把540 nm左右的吸收峰视为最低能量跃迁。这类配合物的分子结构相 似，电荷跃迁类型相同，均为MLCT。因此，紫外可见光谱基本相似，非线性光 学性质相近。四种衍生物相比于8一羟基喹啉银配合物AgQ，∥有所减小，但)，增加 近5倍，约为5×105 a．u．。 五种8．羟基喹啉衍生物zn配合物(ZnRl、ZnR5、ZnR9、ZnRll、ZnRl3)的计 算结果显示，这类配合物分子存在三种结构，最低能量吸收在500 nm左右，衍生 物碳链的增长几乎不影响该峰的位置。但分子ZnR5和ZnR9的吸收强度明显增加 导致这两个分子的非线性光学性质最大。五种衍生物相比于8一羟基喹啉锌配合物 ZnQ，衍生物的碳链增长使y明显增加，约为6～12X 105 a．u．。 关键词：金属有机配合物非线性光学性质光谱密度泛函理论 II 万方数据 Abstract Abstract 叁itudy 0n molecUlar aeometry and nonlinear ootical property of metal organic complexes Major：Physics chemistry Postgraduate：Hang Wei Supervisor：Quan Li Abstract：Geometries structures and nonlinear optical property of metal organic complexes were studied by theory computation．Molecular structures were optimized at B3LYP／6-3 1+G(d)level，and on this basis，computed UV-VIS spectra were consistent with experimental results，and nonlinear optical property were calculated using the finite field method． For two Ir complexes，the lowest energy absorption peaks were at 540 and 546 nm， coincided with the experimental results．The analysis results of frontier molecular orbits indicated charge transition of similar types and mixed electronic transition of LC (transition wimill the ligand)，LLCT(transition from ligand to another ligand)and MLCT(transition from metal to the ligand)．The obtained nonlinear optical property at B3LYP／6—3 1++G(d，P)level showed that the second nonlinear optical property∥were 一3625．2 and一2586．5 a．u．，and the m耐nonlinear optical property)，were 4395 10 and 404930 a．u．，respectively． For two Pd complexes，the lowest energy absorption peaks were at 300 and 297 am， which was not obvious and corresponding absorption peaks of about 260 nm on the experimental spectrum．The other absorption peaks were coincided with experimental results．According to the analysis of frontier molecular orbits，there existed LC，LLCT, MLCT,and electronic transition of HOMO to LUMO was from the acetylacetone ligand and metal atom to the pyridine ligand．There were obvious LC charge