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.

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Author:Tim Hochdörffer, Juliusz A. Wolny, Andreas Omlor, Lena Scherthan, Hendrik Auerbach, Christina S. Müller, Hans-Christian Wille, Ilya Sergeev, Volker Schünemann
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
Article Number:16
Page Number:5
Faculties / Organisational entities:Kaiserslautern - Fachbereich Physik
DDC-Cassification:5 Naturwissenschaften und Mathematik / 530 Physik
Licence (German):Zweitveröffentlichung