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Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence
Uttam Chakraborty1, Serhiy Demeshko2, Franc Meyer2
1Institute of Inorganic Chemistry, University of Regensburg, 93040, Regensburg, Germany.
Abstract:
The 15 valence-electron iron(I) complex [CpAr Fe(IiPr2 Me2 )] (1, CpAr =C5 (C6 H4 -4-Et)5 ; IiPr2 Me2 =1,3-diisopropyl-4,5-dimethylimidazolin-2-ylidene) was synthesized in high yield from the FeII precursor [CpAr 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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