Vibrational properties of the mononuclear Fe[HBpz3]2 spin crossover complex
- 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.
Author: | Tim Hochdörffer, Juliusz A. Wolny, Andreas Omlor, Lena Scherthan, Hendrik Auerbach, Christina S. Müller, Hans-Christian Wille, Ilya Sergeev, Volker Schünemann |
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URN: | urn:nbn:de:hbz:386-kluedo-79202 |
DOI: | https://doi.org/10.1007/s10751-022-01798-y |
ISSN: | 3005-0731 |
Parent Title (English): | Hyperfine Interactions |
Publisher: | Springer Nature - Springer |
Document Type: | Article |
Language of publication: | English |
Date of Publication (online): | 2024/03/28 |
Year of first Publication: | 2022 |
Publishing Institution: | Rheinland-Pfälzische Technische Universität Kaiserslautern-Landau |
Date of the Publication (Server): | 2024/03/28 |
Issue: | 243 |
Article Number: | 16 |
Page Number: | 5 |
Source: | https://link.springer.com/article/10.1007/s10751-022-01798-y |
Faculties / Organisational entities: | Kaiserslautern - Fachbereich Physik |
DDC-Cassification: | 5 Naturwissenschaften und Mathematik / 530 Physik |
Collections: | Open-Access-Publikationsfonds |
Licence (German): | Zweitveröffentlichung |