Computational evaluation of zirconocene catalysts for ε-caprolactone cationic ring-opening polymerization

Computational evaluation of zirconocene catalysts for ε-caprolactone cationic ring-opening polymerization

Abstract This quantum chemical study presents the ligand effect and a structure–property relationship in the cationic ring-opening polymerization (CROP) of ε-caprolactone using zirconocene catalysts. We first examined the effects of catalyst structure on the initiation and chain propagation steps of...

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Bibliographic Details
Main Authors: Wijitra Meelua, Tanchanok Wanjai, Jitrayut Jitonnom
Format: Article
Language:English
Published: Nature Portfolio 2024-02-01
Series:Scientific Reports
Subjects:
Catalyst design
Lactone
Zirconocene
Polymerization catalyst
Density functional theory
Online Access:https://doi.org/10.1038/s41598-024-54157-y

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