在B3LYP/6-31++G(d,p)水平下(Pt原子采用LANL2DZ赝势基组), 对几种樟脑型β-二酮环 金属铂配合物的紫外-可见光谱和三阶非线性光学性质进行理论研究。结果表明,分子的电子跃迁 性质属于金属到配体的跃迁(MLCT)、配体内跃迁(LC)和配体到配体的跃迁(LLCT)三种跃迁的 混合。在苯环上引入－OC2 H5 分子的最强吸收峰和最低能量吸收峰均发生蓝移。在β-二酮环上引入 苯基,同时在另一配体的苯环上引入氟代烷基可以增大非线性光学性质。在β-二酮环上引入吸电 子基团－CF3 使最低能量吸收峰红移,同时在另一配体苯环上引入烷氧基可以增大非线性光学性质。

UV visible spectrum of several camphor type β-diketone ring platinum complexes and their third order nonlinear optical properties at B3LYP / 6-31++G(d, p) level (Pt atom basis set with LANL2DZ nucleus potential) was theoretically investigated. The results show that the electronic transitions of molecules are mixed with metal-to-ligand charge transfer (MLCT), ligand transition (LC) and ligand to ligand transition (LLCT). Given the introduction of －OC2 H5 molecule in benzene ring, both the strongest absorption peak and the lowest energy absorption peak occurr blue shift. The introduction of phenyl group to β-diketone ring and fluorinated alkyl group on the another ligand phenyl ring can increase nonlinear optical properties. The introduction of electrondrawing group －CF3 in β-diketone made the lowest energy absorption peak red shifts occured, and at the same time, the introduction of alkoxy on the phenyl ring in another ligand benzene ring can also increase the nonlinear optical properties.