Abstract
Nuclear inelastic scattering (NIS) experiments on the trinuclear complex [57Fe{L-N4(CH2Fc)2} (CH3CN)2](ClO4)2 have been performed. The octahedral iron ion in the complex was labelled with 57Fe and thereby exclusively the vibrational modes of this iron ion have been detected with NIS. The analysis of nuclear forward scattering (NFS) data yields a ferrous low-spin state for the 57Fe labelled iron ion. The simulation of the partial density of states (pDOS) for the octahedral low-spin iron(II) ion of the complex by density functional theory (DFT) calculations is in excellent agreement with the experimental pDOS of the complex determined from the NIS data obtained at 80 K. Thereby it was possible to assign almost each of the experimentally observed NIS bands to the corresponding molecular vibrational modes.
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This article is part of the Topical Collection on Proceedings of the International Conference on the Applications of the Mössbauer Effect (ICAME 2015), Hamburg, Germany, 13–18 September 2015
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Faus, I., Rackwitz, S., Wolny, J.A. et al. Site-selective detection of vibrational modes of an iron atom in a trinuclear complex. Hyperfine Interact 237, 52 (2016). https://doi.org/10.1007/s10751-016-1283-8
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DOI: https://doi.org/10.1007/s10751-016-1283-8