A mechanistic study on homo- and copolymerization of L-Lactide and ε-caprolactone catalyzed by an aluminum complex bearing a Bis(phenoxy)amine ligand: A DFT study

• Published in: Polymer (Guilford) Vol. 281; p. 126065
• Main Authors: Wongnongwa, Yutthana, Haesuwannakij, Setsiri, Udomsasporn, Kwanchanok, Chumsaeng, Phongnarin, Watcharapasorn, Anucha, Phomphrai, Khamphee, Jungsuttiwong, Siriporn
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 18.07.2023
• Subjects: Aluminum complex; Ring-opening polymerization; ε-Caprolactone; Ring-opening polymerization; ε-Caprolactone; Aluminum complex

Polymerization of biodegradable lactide and lactone has been the subject of intense research during the past decade. We used density functional theory (DFT) calculations to investigate the initiation and first propagation for ring-opening polymerization (ROP) mechanisms of L-lactide (LA) and ε-capro...