Abstract
Within this work, we report the results of nuclear inelastic scattering experiments of the low-spin phase of the iron(II) mononuclear SCO complex Fe[HBpz3]2 and density functional theory based calculations performed on a model molecule of the complex. We show that the calculated partial density of vibrational states based on the structure of a single iron(II) center which is linked by three pyrazole rings to borat is in good accordance with the experimentally obtained 57Fe-pDOS and assign the molecular vibrations to the prominent optical phonons.
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Acknowledgements
This work was funded by the Deutsche Forschungsgemeinschaft (German Research Foundation), TRR 173-268565370 (Project A04). The authors are grateful to the Allianz für Hochleistungsrechnen Rheinland-Pfalz (AHRP) for providing CPU time within Project TUK-SPINPLUSVIB.
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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 2021), 5-10 September 2021, Brasov, Romania
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Hochdörffer, T., Wolny, J.A., Omlor, A. et al. Vibrational properties of the mononuclear Fe[HBpz3]2 spin crossover complex. Hyperfine Interact 243, 16 (2022). https://doi.org/10.1007/s10751-022-01798-y
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DOI: https://doi.org/10.1007/s10751-022-01798-y