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

Abstract Within this work, we report the results of nuclear inelastic scattering experiments low-spin phase iron(II) mononuclear SCO complex Fe[HBpz 3 ] 2 and density functional theory based calculations performed on a model molecule complex. We show that calculated partial vibrational states structure single center which is linked by three pyrazole rings to borat in good accordance with experimentally obtained 57 Fe-pDOS assign molecular vibrations prominent optical phonons.