Quantum chemical calculation of imidization mechanism of polyamic acid

摘要：

　　In this paper,the imidization mechanism of polyamic acid to prepare polyimide has been studied by the density functional theory(DFT)method.Our results have shown that the imidization would proceed via two different reaction paths.The activation barrier via hydrogen transfer to closer carboxylate oxygen in the COOH is 220.35 kJ/mol while the activation barrier via hydrogen transfer to hydroxyl oxygen in the COOH is 220.70 kJ/mol.Both reaction paths would run in the actual thermal imidization process with closer high activation barriers.The high energy barrier interpreted the fact that additional energy or catalyst is usually needed during imidization.Moreover,the intrinsic imidization mechanism indicated is critical to further improve the imidization process.

作者: H Y Gu L X Song J L Zhang L Wang Z Y Qi T Zhang

作者单位: Key Laboratory of Inorganic Coating Materials CAS,Shanghai Institute of Ceramics,Chinese Academy of Sciences,Shanghai 200050,China

会议类型: 国际会议

会议名称: 第二届新型材料与化学工业国际学术会议

会议地点: 三亚

会议语种:英文

页码: 1-6

在线出版日期: 2017-11-18（万方平台首次上网日期，不代表论文的发表时间）