Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15?Valence Electrons |
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| Authors: | Dr Uttam Chakraborty Dr Serhiy Demeshko Prof?Dr Franc Meyer M?Sc Christophe Rebreyend Prof?Dr Bas de?Bruin Prof?Dr Mihail Atanasov Prof?Dr Frank Neese Dr Bernd Mühldorf Prof?Dr Robert Wolf |
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| Institution: | 1. Institute of Inorganic Chemistry, University of Regensburg, 93040 Regensburg, Germany;2. Institute of Inorganic Chemistry, University of Goettingen, 37077 Göttingen, Germany;3. Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands;4. Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34–36, 45470 Mülheim an der Ruhr, Germany |
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| Abstract: | 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. |
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| Keywords: | carbene ligands cyclopentadienyl ligands homogeneous catalysis iron magnetic properties |
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