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Mechanistic Insight Into High-Spin Iron(I)-Catalyzed Butadiene Dimerization

MPS-Authors

Lee,  Heejun
Department of Chemistry and Chemical Biology, Harvard University;
Research Department Ritter, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

Börgel,  Jonas
Department of Chemistry and Chemical Biology, Harvard University;
Research Department Ritter, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Ritter,  Tobias
Department of Chemistry and Chemical Biology, Harvard University;
Research Department Ritter, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Lee, H., Campbell, M. G., Hernández Sánchez, R., Börgel, J., Raynaud, J., Parker, S. E., et al. (2016). Mechanistic Insight Into High-Spin Iron(I)-Catalyzed Butadiene Dimerization. Organometallics, (17), 2923-2929. doi:10.1021/acs.organomet.6b00474.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002B-7472-5
Abstract
Iron complexes are commonly used in catalysis, but the identity of the active catalyst is often unknown, which prevents a detailed understanding of structure−reactivity relationships for catalyst design. Here we report the isolation and electronic structure determination of a well-defined, low-valent iron complex that is an active catalyst in the synthesis of cis,cis-1,5-cyclooctadiene (COD) from 1,3-butadiene. Spectroscopic and magnetic characterization establishes a high-spin Fe(I) center, which is supported by DFT studies, where partial metal− ligand antibonding orbital population is proposed to allow for facile ligand exchange during catalysis.