Journal
INORGANIC CHEMISTRY
Volume 57, Issue 4, Pages 2064-2071Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.7b02964
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Funding
- U.S. National Science Foundation [CHE-1361595]
- US Army Research Office [66672-CH W911NF-15-1-0454]
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Density functional theory (DFT) is employed to characterize in detail the mechanism for the ring-opening polymerization (ROP) of epsilon-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 E-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 epsilon-caprolactone.
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