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

There is a clear trend between the Zr-B distances and the steric degree on the Cp′ ligand, with Zr-B being significantly increased in the TS2 for bulkier Cp′ ligands, i.e., H1 , C4 , and H16 .

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