Coordination Insertion Mechanism of Ring-Opening Polymerization of Lactide Catalyzed by Stannous Octoate†,Chinese Journal of Chemistry

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Coordination Insertion Mechanism of Ring-Opening Polymerization of Lactide Catalyzed by Stannous Octoate†
Chinese Journal of Chemistry ( IF 5.5 ) Pub Date : 2021-02-28 , DOI: 10.1002/cjoc.202000519
Weihan Rao ₁ , Caiyun Cai ₁ , Jingyu Tang ₁ , Yiman Wei ₁ , Caiyun Gao ₁ , Lin Yu _{1,

2} , Jiandong Ding _{1,

2}

Affiliation

Ring-opening polymerization (ROP) of cyclic esters in the presence of stannous octoate (Sn(Oct)₂) is the main way to obtain biodegradable aliphatic polyesters, an important family of biodegradable polymers which have been widely used and still rapidly developed in the fields of biomedical polymers and environment-friendly materials. The underlying mechanism is thought via a coordination-insertion way, but the pathway is still open owing to the absence of direct experimental evidence. Herein, we inquire this issue through density functional theory (DFT) calculations. According to our DFT calculations and the following Curtin-Hammett evaluation, the carbonyl oxygen has a significant advantage over the ester oxygen, and thus the ring is opened mainly through pathway A instead of pathway B. The stannous octoate is identified as a catalyst rather than an initiator. We eventually summarize the main stages during the whole polymerization of lactide.

中文翻译：

辛酸亚锡催化丙交酯开环聚合的配位插入机理†

在辛酸亚锡 (Sn(Oct) ₂存在下进行环酯的开环聚合 (ROP))是获得可生物降解脂肪族聚酯的主要途径，该生物可降解聚合物是生物可降解聚合物的一个重要家族，在生物医学聚合物和环保材料领域得到广泛应用并仍在迅速发展。潜在的机制是通过协调插入的方式思考的，但由于缺乏直接的实验证据，该途径仍然是开放的。在这里，我们通过密度泛函理论 (DFT) 计算来探究这个问题。根据我们的 DFT 计算和以下 Curtin-Hammett 评估，羰基氧比酯氧具有显着优势，因此主要通过途径 A 而不是途径 B 开环。辛酸亚锡被确定为催化剂而不是发起人。我们最终总结了丙交酯整个聚合过程中的主要阶段。

更新日期：2021-02-28

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