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

Hyperfine interactions 243(1), 16 (2022). doi:10.1007/s10751-022-01798-y
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[HBpz$_3$]$_2$ 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 $^{57}$Fe-pDOS and assign the molecular vibrations to the prominent optical phonons.
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