Details

Autor(en) / Beteiligte

• Guo, Shuaifei
• Sun, Cuihong
• Meng, Lingpeng
• Zeng, Yanli

Titel

The mechanism of ring-opening polymerization of L-lactide by ICl 3 catalysts: Halogen bond catalysis or participating in reactions?

Ist Teil von

• Journal of computational chemistry, 2019-12, Vol.40 (32), p.2827-2833

Ort / Verlag

United States

Erscheinungsjahr

2019

Quelle

Wiley Online Library Database Model

Beschreibungen/Notizen

• The mechanism of ring-opening polymerization of L-lactide by iodine trichloride (ICl ) catalyst has been explored by using density functional theory (DFT) calculations and three catalytic pathways were proposed. The first and second pathways belong to the halogen bond catalysis, and the third pathway involves the ICl catalysts participating in reactions. When the carbonyl group was maintained involved in the reaction and activated catalytically by the halogen bond, there are two possible pathways. The first pathway involves only one transition state, and the second pathway requires two transition states. There is another pathway in which ICl directly participates in the reaction, it is named the third pathway. Two different transition states of the four-membered rings are generated successively, the transfer of I─O bonds determined the progress of the reaction. Theoretical calculations in this work provide the most basic understanding of ring-opening polymerization of L-lactide by ICl catalysts. © 2019 Wiley Periodicals, Inc.