含磷和全氟查尔酮的光敏聚酰亚胺的电荷转移研究  

Studies on Charge Transfer of Polyimidie with Phosphorus and with Full Fluoride Chalcone

作　　者：邓克俭[1] 张爱清[1] 陈栋华[1] 洪宗国[1] 罗冬冬[1] 李云[1] 赵洪涛[1] 

机构地区：[1]中南民族学院化学与生命科学学院

出　　处：《中南民族学院学报（自然科学版）》2001年第4期26-30,共5页Journal of South-Central University for Nationalities(Natural Sciences)

基　　金：湖北省重点资助项目 (2 0 0 1ABA0 0 9)

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 。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.

关 键 词：聚酰亚胺 电荷迁移络合物 AM1 电荷分布 偶极矩 磷 全氟查尔酮 光敏材料 

分 类 号：O633.22[理学—高分子化学] TB381[理学—化学]