| 双官能团硫脲催化丙交酯开环聚合反应的理论研究 |
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| 引用本文： | 朱荣秀,张冬菊,王若曦,刘成卜. 双官能团硫脲催化丙交酯开环聚合反应的理论研究[J]. 化学学报, 2008, 66(8): 885-889 |
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| 作者姓名： | 朱荣秀 张冬菊 王若曦 刘成卜 |
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| 作者单位： | 山东大学化学与化工学院,济南,250100;山东警察学院刑事科技系,济南,250014 |
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| 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.
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| 关 键 词： | 双官能团硫脲 开环聚合 丙交酯 反应机理 密度泛函理论 |
| 收稿时间： | 2007-06-26 |
| 修稿时间： | 2007-06-26 |
Theoretical Study on the Ring-opening Polymerization of D-Lactide Catalyzed by Bifunctional Thiourea Catalyst |
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| ZHU Rong-Xiu,ZHANG Dong-Ju,WANG Ruo-Xi,LIU Cheng-Bu. Theoretical Study on the Ring-opening Polymerization of D-Lactide Catalyzed by Bifunctional Thiourea Catalyst[J]. Acta Chimica Sinica, 2008, 66(8): 885-889 |
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| Authors: | ZHU Rong-Xiu ZHANG Dong-Ju WANG Ruo-Xi LIU Cheng-Bu |
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| Affiliation: | ( School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100)( Criminal Technological Department, Shandong Police College, Jinan 250014) |
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| Abstract: | 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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| Keywords: | bifunctional thiourea ring-opening polymerization lactide reaction mechanism density functional theory |
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