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Lee, Heejun; Campbell, Michael G; Hernández Sánchez, Raúl; Börgel, Jonas; Raynaud, Jean; Parker, Sarah E; Ritter, Tobias
Organometallics, 09/2016, Letnik: 35, Številka: 17Journal Article
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.
