Abstract
The partial density of vibrational states (pDOS) of the low-spin isomer of the tosylate salt of [Fe{(N-Propyl)-N′-(1,2,4-triazole-4-yl-urea)}3]2+ was determined by nuclear inelastic scattering experiments performed at 8 K. The pDOS features a rich band structure from 320 to 500 cm−1, characteristic of the low spin state of the complex. Density functional theory calculations (B3LYP/CEP-31G) were used to assign molecular modes to the experimentally observed peak in the pDOS.
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Acknowledgments
This work has been supported by the German Ministry of Research (BMBF) and the German Science foundation (DFG) via the collaborative research initiative Spin + X. J.A.W. and V.S. acknowledge support of the research initiative NANOKAT and the German Federal Ministry of Education and Research (BMBF) and are grateful to the Allianz für Hochleistungsrechnen Rheinland-Pfalz (AHRP) for providing CPU-time within the project TUK-SPINPLUSVIB.
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GIF movies showing the characteristic vibrations for 1. Gaussian 09 reference.
This article is part of the Topical Collection on Proceedings of the International Conference on the Applications of the Mössbauer Effect (ICAME 2017), Saint-Petersburg, Russia, 3–8 September 2017
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Wolny, J.A., Sakshath, S., Jenni, K. et al. Nuclear inelastic scattering studies of a 1D- polynuclear spin crossover complex of Fe(II) urea-triazoles. Hyperfine Interact 239, 22 (2018). https://doi.org/10.1007/s10751-018-1496-0
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DOI: https://doi.org/10.1007/s10751-018-1496-0