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利用ab initio HF 和密度泛函理论(DFT)B3LYP方法, 对有机发光材料8-羟基喹啉镓(Gaq3)进行了几何结构优化, 系统分析前线分子轨道特征和能级分布规律以探索其电子跃迁的机理. 对3种Gaq3衍生物及其高聚物进行分子设计, 分析它们的发光可能性及配体对光谱性质的影响. 揭示Gaq3及其衍生物所形成的高分子体系的能带分布特征和规律. 结果表明, 电子在基态与激发态间的跃迁, 主要是在配体8-羟基喹啉环内或环间的电荷转移, 主要为?-??跃迁. 电子从含O的苯酚环转移至含N的吡啶环上, O为电子的给体, N为电子的受体. 电荷转移的途径应有两种方式: 一种是通过喹啉环上的C原子环内传递; 另一种则是通过金属离子对配体8羟基喹啉的有效支撑, 加强了环间相互作用, 促进电子的转移. Gaq3衍生物的分子设计将有效提供合成发光材料的一个方向.
The geometrical structure of Gaq3 was optimized by ab initio HF and density functional theory (DFT) B3LYP method. The frontier molecular orbital characteristics and energy level distribution were systematically analyzed to explore the electronic transition .The molecular design of three kinds of Gaq3 derivatives and their polymers were designed and the possibility of their luminescence and the influence of the ligand on the spectral properties were analyzed.The band distribution characteristics of Gaq3 and its derivatives were revealed The results show that the transition of electrons between the ground state and the excited state is mainly the charge transfer in the 8-hydroxyquinoline ring or between the rings, Transferred to the N-containing pyridine ring, O electron donors, N electron acceptor. Charge transfer route should have two ways: one is through the quinoline ring C atom ring transfer; the other The effective support of the ligand 8-hydroxyquinoline by metal ions enhances the interaction between the rings and promotes electron transfer.The molecular design of Gaq3 derivatives will effectively provide a direction for the synthesis of luminescent materials.