基于钙催化糖酵解反应模型对聚对苯二甲酸乙二酯解聚的密度泛函理论研究
DFT study on the depolymerization of PET by Ca-catalyzed glycolysis reaction model.
作者信息
Arunphacharawit Anyarin, Poonsawat Thinnaphat, Meechai Titiya, Chaicharoenwimolkul Chuaitammakit Laksamee, Somsook Ekasith
机构信息
NANOCAST Laboratory, Center for Catalysis Science and Technology (CAST), Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Mahidol University, 272 Rama VI Road., Ratchathewi, Bangkok, 10400, Thailand.
Department of Premedical Science, Faculty of Medicine, Bangkokthonburi University, Thawi Watthana, Bangkok, 10170, Thailand.
出版信息
Heliyon. 2024 Jul 17;10(15):e34666. doi: 10.1016/j.heliyon.2024.e34666. eCollection 2024 Aug 15.
Poly(ethylene terephthalate) (PET) is the most common plastics produced for applications in food and drinking containers. It is degraded to valuable product by several methods. Glycolysis of PET gains (2-hydroxyethylene) terephthalate (BHET) as the main product utilized as plasticizer. Calcium catalysts, Ca and Ca(OH)∙2HO were explored to study the mechanism of PET cleavage by DFT calculations at B3LYP/6-311++G** level. Two possible pathways, coordination, and non-coordination of ethylene glycol on the calcium in glycolysis reaction, have been investigated. In addition, poly(ethylene furanoate) (PEF), considered as a sustainable polymer with the similar functional properties, was chose for the comparison of conformational structures with PET. The understanding of the relationship between PET (and PEF) structures and calcium catalysts is useful for the future development of linear sustainable polyesters.
聚对苯二甲酸乙二酯（PET）是生产食品和饮料容器应用中最常见的塑料。它可通过多种方法降解为有价值的产品。PET的乙二醇解以对苯二甲酸双（2-羟乙酯）（BHET）作为主要产物，用作增塑剂。通过在B3LYP/6-311++G**水平上进行密度泛函理论（DFT）计算，研究了钙催化剂Ca和Ca(OH)∙2HO对PET裂解机理的影响。研究了乙二醇解反应中乙二醇在钙上的两种可能途径，即配位和非配位途径。此外，聚（2,5-呋喃二甲酸乙二酯）（PEF）被认为是一种具有类似功能特性的可持续聚合物，被选用于与PET进行构象结构比较。了解PET（和PEF）结构与钙催化剂之间的关系对于线性可持续聚酯的未来发展具有重要意义。
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