N-取代全氟聚醚芳酰胺的分子结构特性

STRUCTURAL PROPERTY OF MOLECULAR FOR N-SUBSTITUENT PERFLUOROPOLYALKYL-ETHERPHENYLAMIDE

采用量子化学方法 ,全优化计算了 6个含N杂芳烃全氟聚醚抗氧抗腐添加剂的平衡几何构型 ,探讨了这些化合物的结构特征。研究发现 ,这些添加剂氟醚链上的氟原子带有较多的负电荷 ,并形成带有负电荷的氟醚链。苯酰胺和氮杂环状部分为平面结构 ,6个添加剂的HOMO均为π 分子轨道。由共轭大π 键的离域性和HOMO的反应活性预测结果表明 ,不饱和的共轭体系不仅能与氧自由基结合 ,还因共轭体系的孤对电子更易转移而与金属形成配位键和化学吸附膜。添加剂的电子结构性质展示出了抗氧抗腐蚀作用。

Geometric structures of six \%N\%-substituent perfluoropolyalkyletherphenylamide containing N-heteroaryl compounds are determined by quantum chemistry methods. Structural characteristics are explored. It is found that fluor atoms around C-C-O chain are with negative charge to form C-C-O chain with negative charge. The arylamide group and rings containing N-heteroatom are of the plane structures, and HOMO of six compounds are π-molecular orbital with lone pare electron. Based on delocation property of conjugation system and activity of HOMO, it is predicted that unsaturated conjugation system can be combined with oxygen radical and react with metal. Lone pair electron of HOMO translates more easy to LUMO of iron atom to form coordinate bond and chemical adsorption film. The antioxidant-anticorrosive function of additives can be shown from the electron configuration characteristics.