【摘要】 采用密度泛函理论(DFT)B 3LYP、ab in itio HF和单激发组态相互作用(C IS)等方法分别优化了有机配合物B(C2H5)2q及其衍生物的基态及最低激发单重态几何结构.用含时密度泛函理论(TD-DFT)对B(C2H5)2q及其衍生物的电子光谱进行了研究.发现该类物质是配体发光配合物,其发光源于8-羟基喹啉配体内π*→π的电子跃迁.结果表明,在8-羟基喹啉配体上进行修饰,可有效地影响配合物前线分子轨道分布,达到调整发光波段的目的.更多还原

【Abstract】 The molecular structures of the ground state and the first singlet excited state for B（C₂H₅）₂q and its derivatives were optimized with the DFT B3LYP method and ab initio "configuration interaction with single excitations" （CIS） method respectively. Time Depended Density Function Theory （TD-DFT） B3LYP was employed to investigate electronic spectrum properties of B（C₂H₅）₂q and its derivatives. It was found that the luminescence originates from the π→π^* electronic transition among the ligand of 8-hydroxyquinoline. Ornament on the ligand of 8-hydroxyquinoline can affect the distribution of the frontier molecular orbitals and tune the bands of luminescence.更多还原