用量子化学从头计算方法 ,选用模型化合物对二种不同聚酰亚胺结构单元的基态和激发态的电荷分布、偶极矩和跃迁能进行了研究 ,并通过对聚酰亚胺荧光光谱的测定 ,探讨了二种聚酰亚胺形成电荷转移络合物的差异 .结果表明 ,二种酰亚胺环在基态时均已发生了较大的电荷转移 ,但在激发态 ,只有 4,4′-二氨三苯胺构成的酰亚胺环才发生进一步的电荷转移 . Quantum chemical ab initio method was used to study the charge distribution, dipole moment and transition energy of ground state and excited state of two kinds of polyimide structural units with model compounds. The fluorescence spectra of polyimide , The differences between the two polyimides forming charge-transfer complexes were discussed.The results show that both imide rings have a large charge transfer in the ground state, but in the excited state, only 4,4 ’ -diaminotriphenylamine imide ring formed only further charge transfer.