Vibrational Properties of the Mononuclear Fe[HBpz3]2 Spin Crossover Complex
HYPERFINE INTERACTIONS(2022)
摘要
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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关键词
Spin crossover,Nuclear inelastic scattering,Density functional theory
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