应用化学 ›› 1998, Vol. 0 ›› Issue (3): 97-99.

• 研究论文 • 上一篇    下一篇

聚酰亚胺模型化合物的结构模拟

朱英, 史桂珍, 陆天虹   

  1. 中国科学院长春应用化学研究所 长春130022
  • 收稿日期:1997-09-30 修回日期:1998-01-07 出版日期:1998-06-10 发布日期:1998-06-10
  • 基金资助:
    金属腐蚀和防腐国家实验室资助

Simulation of the Structures of Polyimide Model Compounds

Zhu Ying, Shi Guizhen, Lu Tianhong   

  1. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022
  • Received:1997-09-30 Revised:1998-01-07 Published:1998-06-10 Online:1998-06-10

摘要: 近年来,人们发现可溶性聚酰亚胺(PI)在特定条件下能表现出电化学活性,这一特性使 PI在电沉积、金属防腐和材料开发等方面呈现潜在的应用价值.我们曾报道过可溶性PI的电 化学行为,并提出了新的PI的电化学反应机理[1].本文通过半经验分子轨道计算方法,验证了PI的电化学反应机理,而且模拟了可溶性PI模型化合物的空间构型,得到了PI的LB膜可能的分子排列形式和在基体表面取向.

关键词: 聚酰亚胺, 模型化合物, 结构模拟, LB膜, 半经验分子轨道计算方法

Abstract: The space structures of the model compounds of three soluble polyimides have been simulated through the semi-empirical molecular orbital calculation. The mechanism of the electrochemical reactions of polyimides has been verified based on the most favorable conformations of the monomeric units obtained.

Key words: polyimide, model compound, structure simulation, L-B monolayer, semi-empirical molecular orbital calculation