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Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence Electrons.

Angewandte Chemie 2017 June 27
The 15 valence-electron iron(I) complex [Cp(Ar) Fe(IiPr2 Me2 )] (1, Cp(Ar) =C5 (C6 H4 -4-Et)5 ; IiPr2 Me2 =1,3-diisopropyl-4,5-dimethylimidazolin-2-ylidene) was synthesized in high yield from the Fe(II) precursor [Cp(Ar) Fe(μ-Br)]2 . (57) Fe Mössbauer and EPR spectroscopic data, magnetic measurements, and ab initio ligand-field calculations indicate an S= 3/2 ground state with a large negative zero-field splitting. As a consequence, 1 features magnetic anisotropy with an effective spin-reversal barrier of Ueff =64 cm(-1) . Moreover, 1 catalyzes the dehydrogenation of N,N-dimethylamine-borane, affording tetramethyl-1,3-diaza-2,4-diboretane under mild conditions.

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