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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出版年:	Scientific Reports
主要な著者:	Wijitra Meelua, Tanchanok Wanjai, Jitrayut Jitonnom
フォーマット:	論文
言語:	英語
出版事項:	Nature Portfolio 2024-02-01
主題:	Catalyst design Lactone Zirconocene Polymerization catalyst Density functional theory
オンライン･アクセス:	https://doi.org/10.1038/s41598-024-54157-y