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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.
