Monovalent low-spin iron is a relatively recent addition to the list of biologically relevant ions due to the recognition that active sites of the [Fe-Fe]-hydrogenase enzymes cycle through the FeIFeII and FeIFeI oxidation states.  As models for the hydrogenases, less than a handful of FeIIFeI derivatives have been characterized with Mossbauer spectroscopy and other techniques, affording a first glimpse of some electronic and bonding properties of the paramagnetic FeI with and S = � ground state.  However, in these dinuclear compounds the extraction of precise information on the electronic structure of the low-spin FeI is relatively more difficult given the presence of electron delocalization and Fe-Fe interaction.  The complex [PhTttBu]Fe(CO)2 is a crystallographically characterized five-coordinated mononuclear FeI compound, with S-donors and carbonyl ligands, having an isomer shift of 0.21 mm/s.1  Here, we present high-field Mossbauer spectroscopy and density functional theory (DFT) calculations which allowed experimental and theoretical determination of magnetic anisotropies and other electronic structure details. 1Mock, M. T., Popescu, C. V., Yap,G. P. A., Dougherty,W. G., Riordan, C. G., Inorg. Chem. (2008 ), 47 (6), 1889-1891.

M�ssbauer and theoretical studies of a low-spin monovalent iron compound

248th National Meeting (2014)

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