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- Title
对苯二甲酸乙二醇酯二聚体水/醇/氨解机理的理论研究.
- Authors
周梅; 李思佳; 徐玮峰; 黄金保; 罗小松; 吴雷
- Abstract
The mechanisms for the hydrolysis/alcoholysis/ammonolysis reactions of ethylene terephthalate dimer was studied by using the density functional theory B3P86/6-31++G(d, p) method. The possible reaction paths in the hydrolysis/alcoholysis/ammonolysis degradation process were proposed. The geometric structures of various intermediates, transition states, and products involved in the reaction were optimized, and their frequencies were calculated to get the thermodynamic and kinetic parameters. The reaction mechanism for the hydrolysis/alcoholysis/ammonolysis degradation in the acyl-oxygen bond position in the backbone chain of ethylene terephthalate dimer was analyzed. The results indicated that the hydrolysis/alcoholysis/ammonolysis reactions reduced the activation energy of the acyl-oxygen bond cleavage in the main chain ester bond of ethylene terephthalate dimer, resulting in an easier reaction. The main element reaction in the hydrolysis had the highest energy barrier of 169. 0 kJ/mol, whereas the ammonolysis reaction had the lowest energy barrier of 153. 0 kJ/mol. The alcoholysis reaction exhibited an energy barrier of 155. 0 kJ/mol.
- Subjects
ACTIVATION energy; SCISSION (Chemistry); ALCOHOLYSIS; AMMONOLYSIS; DENSITY functional theory
- Publication
China Plastics / Zhongguo Suliao, 2023, Vol 37, Issue 1, p90
- ISSN
1001-9278
- Publication type
Article
- DOI
10.19491/j.issn.1001-9278.2023.01.014