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利用 B3L YP/ 6 - 31+G(d)和 CIS/ 6 - 31G(d)方法分别优化了有机小分子电致发光材料径式 8-羟基喹啉铝 (Alq3)的基态与第一激发态结构。化学键分解解析法计算结果表明 ,A配体与 Alq2片段间的静电作用能分别高于另外两个配体与 Alq2之间的相互作用。因此 ,Alq3的 HOMO轨道定域于A配体上 ,A配体在激发态时由于较低的静电吸引作用易于发生结构的弛豫
The B3LYP / 6 - 31G (d) and CIS / 6 - 31G (d) methods were used to optimize the ground state and the first excited state of Alq3 structure. The chemical bond decomposition analysis results show that the electrostatic interaction between the A ligand and the Alq2 fragment is higher than the interaction between the other two ligands and Alq2, respectively. Thus, the HOMO orbitals of Alq3 are localized on the A ligand, which relaxes easily in the excited state due to the lower electrostatic attraction