Angewandte Chemie - International Edition
Angewandte Chemie - International Edition
5 years ago

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

Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence Electrons
Bas de Bruin, Robert Wolf, Serhiy Demeshko, Mihail Atanasov, Christophe Rebreyend, Bernd Mühldorf, Uttam Chakraborty, Franc Meyer, Frank Neese
The 15 valence-electron iron(I) complex [CpArFe(IiPr2Me2)] (1, CpAr=C5(C6H4-4-Et)5; IiPr2Me2=1,3-diisopropyl-4,5-dimethylimidazolin-2-ylidene) was synthesized in high yield from the FeII precursor [CpArFe(μ-Br)]2. 57Fe 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. Iron(I) in action: The 15 valence-electron complex [CpArFe(IiPr2Me2)] is stabilized by the pentaaryl-substituted cyclopentadienyl ligand C5(C6H4-4-Et)5 (CpAr) and the N-heterocyclic carbene 1,3-diisopropyl-4,5-dimethylimidazolin-2-ylidene (IiPr2Me2). This compound is a new type of iron-based single-molecule magnet owing to an unusual configuration of the 3d orbitals in the ground state.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/anie.201702454

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