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 the CROP process. A total of 54 catalyst structures were investigated to understand the influence of the ligand structure on the stability of the catalyst-monomer complex and polymerization activity. The properties of the catalysts were analyzed in terms of ancillary ligands, ligand substituents, and bridging units. Calculations showed that the polymerization follows a proposed cationic mechanism, with ring opening occurring via alkyl-bond cleavage. A correlation between complex stability and activation

SUBMITTER: Meelua W 

PROVIDER: S-EPMC10874422 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature