【摘要】 用 AM1优化结合量子化学从头计算方法 ,选用模型化合物对 2种含磷聚酰亚胺和 1种含全氟查尔酮 (chalcone)聚酰亚胺结构单元的基态和一 ,三重激发态的电荷分布 ,偶极矩及能量进行了研究 ,探讨了 3种聚酰亚胺形成电荷转移络合物的差异 .结果表明在基态时均已发生了电荷转移 ,而在激发态 ,只有含磷聚酰亚胺的酰亚胺五元环的电荷转移更明显 ,并且通过分析计算结果认为含氟聚酰亚胺不宜作为光电导材料更多还原

【Abstract】 The model chemicals for two kinds of polyimide with phosphorus and a kind of polyimide with full fluoride chalcone are selected. The charge distribution, dipole moments and energy of their basic state, single and triple excited state are studied by means of AM1 structure optimization and ab initio calculation. Through exploring the character difference of charge transfer complex compounds from the three kinds of polyimide, the results show that charge transfer all is taken place in their basic state, and the charge transfer of imide five number ring in the polyimide with phosphorus is only more apparent in the excited state. And by analyzing these results, we think the polyimide with fluoride can not be used as photo and electro conductor material.更多还原