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利用 ab initio HF和密度泛函理论 B3L YP等方法 ,对金属有机配合物 8-羟基喹啉铝 (Al Q3)进行几何结构优化 ,探索分子内部电子跃迁的机理 .结果表明 ,电子从基态跃迁到低激发态时主要为π-π* 跃迁 ;电荷从含氧的苯酚环转移至含氮的吡啶环上 ,包括两环之间 C→ C转移和 O→ N转移 ,与金属离子关系不大 .考虑到配体对发光性质的贡献 ,进一步设计了 3种 Al Q3的衍生物 .
The geometry of the metal-organic complex Al Q3 was optimized by ab initio HF and density functional theory B3L YP to explore the mechanism of electronic transitions within the molecule.The results show that the electronic transition from the ground state to In the low-excited state, π-π * transitions were mainly observed. The charge transferred from the oxygen-containing phenol ring to the nitrogen-containing pyridine ring, including the C → C transfer and O → N transfer between the two rings. Taking into account the contribution of the ligand to the luminescent properties, three derivatives of Al Q3 were further designed.