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We have applied nuclear inelastic scattering (NIS) and computational predictions based on density functional theory (DFT) to explore the vibrational dynamics of 57Fe in a trinuclear oxo-bridged iron(III) complex. Quantitative comparison of the experimentally measured vibrational dynamics of the Mossbauer nuclei 57Fe, with normal mode analysis, calculated via quantum chemical calculation based on DFT methods generally yields a good overall agreement and enables the assignment of Fe vibrational modes. The oxidation and spin state of the complex were determined by 57Fe Mossbauer spectroscopy.

Vibrational dynamics of a trinuclear oxo-bridged iron complex as studied by nuclear inelastic scattering, Mössbauer spectroscopy and DFT calculations