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

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Atanasov,  Mihail
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Neese,  Frank
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Citation

Chakraborty, U., Demeshko, S., Meyer, F., Rebreyend, C., de Bruin, B., Atanasov, M., et al. (2017). Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence Electrons. Angewandte Chemie, International Edition in English, 56(27), 7995-7999. doi:10.1002/anie.201702454.


Cite as: https://hdl.handle.net/21.11116/0000-0006-E1C1-1
Abstract
The 15 valence-electron iron(I) complex [(CpFe)-Fe-Ar-(IiPr(2)Me(2))] (1, Cp-Ar = C-5(C6H4-4-Et)(5); IiPr(2)Me(2) = 1,3-diiso-propyl-4,5-dimethylimidazolin-2-ylidene) was synthesized in high yield from the Fe-II precursor [(CpFe)-Fe-Ar(mu-Br)](2). Fe-57 Mossbauer 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 U-eff=64 cm(-1). Moreover, 1 catalyzes the dehydrogenation of N, N-dimethylamine-borane, affording tetramethyl-1,3-diaza-2,4-diboretane under mild conditions.