Vibrational dynamics of a trinuclear oxo-bridged iron complex as studied by nuclear inelastic scattering, Mössbauer spectroscopy and DFT calculations
نویسندگان
چکیده
We have applied nuclear inelastic scattering (NIS) and computational predictions based on density functional theory (DFT) to explore the vibrational dynamics of Fe in a trinuclear oxo-bridged iron(III) complex. Quantitative comparison of the experimentally measured vibrational dynamics of the Mössbauer nuclei Fe, 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 Fe Mössbauer spectroscopy.
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