Vibrational properties of the mononuclear Fe[HBpz3]2 spin crossover complex.

Autor:	Hochdörffer, Tim, Wolny, Juliusz A., Omlor, Andreas, Scherthan, Lena, Auerbach, Hendrik, Müller, Christina S., Wille, Hans-Christian, Sergeev, Ilya, Schünemann, Volker
Předmět:	SPIN crossover SCATTERING (Physics) MOLECULAR vibration DENSITY functional theory IRON INELASTIC neutron scattering IRON powder
Zdroj:	Hyperfine Interactions; 12/1/2022, Vol. 243 Issue 1, p1-5, 5p
Abstrakt:	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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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