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中文摘要：
用密度泛函理论在B3LYP／6—31G（d）水平上研究了双官能团硫脲催化丙交酯开环聚合反应的微观机理．讨论了催化聚合反应的两条可能路径：路径A和路径B．计算结果表明沿路径A进行的开环聚合反应在能量上是有利的．从理论上证实了催化剂在聚合反应中所起的双官能团催化作用，即氨基活化引发剂，硫脲活化单体，通过两个基团共同作用，完成催化开环．
英文摘要：
The Ring-opening polymerization （ROP） of D-lactide （D-LA） catalyzed by bifunctional thiourea catalyst has been studied by performing density functional theory calculations at the B3LYP/6-31G（d） level. Two pathways （A and B） for the catalyzed ROP of D-LA have been characterized in detail. It has been found that path A is much more favorable in energy than path B. The calculated results indicate that the catalyst promotes the ROP of D-lactide by bifunctional activation of the carbonyl of LA monomer and of the initiating/propagating alcohol via hydrogen bonding to the thiourea group and to the Bronsted basic （tertiary amino） group, respectively. The calculated results provide a general model that explains the mechanism of the title reaction.
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