聚酰亚胺的电荷转移研究

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.

Studies on Charge Transfer of Polyimide Rings

Charge distributions, dipole monents and transition energies for model compounds of polyimide structure units in ground state and excited state were studied by ab initio calculation. Fluorescence spectra of polyimides were determined and differences of forming charge-transfer complex between two polyimides in excited state were explored. The results showed that large charge transfer occurred on the imide rings consisting of 1,4-diaminobenzene and 4,4′-diaminotriphenylamine in ground state but further charge transfer occurred on the imide ring consisting of 4,4′-diaminotriphenylamine in excited state .