The Role of Alkoxide Initiator, Spin State, and Oxidation State in Ring-Opening Polymerization of ϵ-Caprolactone Catalyzed by Iron Bis(imino)pyridine Complexes

Manuel A. Ortuño, Büsra Dereli, Kayla R.Delle Chiaie, Ashley B. Biernesser, Miao Qi, Jeffery A. Byers, Chris Cramer

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Abstract

Density functional theory (DFT) is employed to characterize in detail the mechanism for the ring-opening polymerization (ROP) of ϵ-caprolactone catalyzed by iron alkoxide complexes bearing redox-active bis(imino)pyridine ligands. The combination of iron with the non-innocent bis(imino)pyridine ligand permits comparison of catalytic activity as a function of oxidation state (and overall spin state). The reactivities of aryl oxide versus alkoxide initiators for the ROP of ϵ-caprolactone are also examined. An experimental test of a computational prediction reveals an Fe(III) bis(imino)pyridine bis-neopentoxide complex to be competent for ROP of ϵ-caprolactone.

Original languageEnglish (US)
Pages (from-to)2064-2071
Number of pages8
JournalInorganic Chemistry
Volume57
Issue number4
DOIs
StatePublished - Feb 19 2018

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