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中文摘要：
采用密度泛函理论在B3LYP/6-31G（d,p）水平上研究了甲醇协助的丙交酯开环聚合反应,探讨了1～3个甲醇分子参与的丙交酯聚合反应机理,考察了溶剂化效应对聚合反应的影响.结果表明,甲醇协助的丙交酯开环聚合按加成-消除机理进行;甲醇分子作为质子给体与受体通过与丙交酯形成环状氢键促进开环聚合,随着甲醇分子数的增加,环状氢键的张力逐渐减小,反应能垒随之降低;溶剂化效应对反应机理和反应势垒的影响均可忽略不计.
英文摘要：
The stepwise addition/elimination and concerted mechanisms for the methanolysis of lactide,as a model for the initiation and propagation of ring-opening polymerization,were investigated computationally using B3LYP/6-31G（d,p）density functional theory calculations,with assistance from one,two and three methanol molecules.The results show that the extra methanol molecules acting as proton shuttles play a significant role in cyclic hydrogen-bonded clusters,and result in considerable energy savings.It is found that increasing the number of the ancillary methanol is accompanied by the reduction of the energy barrier for both stepwise and concerted mechanisms.The calculated results provide a general model that explains the mechanism of the titled reaction.
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