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. [ABSTRACT FROM AUTHOR]