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[Fe(phen)2(NCS)2] is a prototype transition metal complex material, whichundergoes a phase transition between low-spin (LS) and high-spin (HS) phases,induced by temperature, pressure or light. Vibrational modes play a key rolefor spin-state switching both in thermal and photo-induced cases, bycontributing to vibrational entropy for thermal equilibrium transitions ordriving the fast structural trapping of the photoinduced high spin state. Herewe study the crystal phonon modes of [Fe(phen)2(NCS)2], by combining THz, IR,and Raman spectroscopies sensitive to modes in different frequency ranges anddifferent symmetries. We compare the experimental results to DFT calculationsperformed in a periodic 3D crystal for understanding the phonon modes in thecrystal, compared to molecular vibrations. Indeed, each vibrational mode of theisolated molecule combines into several modes of different symmetry andfrequency in the crystal, as the unit cell contains four molecules. We focusour attention on the HS symmetric and anti-symmetric breathing modes in thecrystal as well as on the N-CS stretching modes.

Lattice phonon modes of the spin crossover crystal [Fe(phen)2(NCS)2] studied by THz, IR, Raman spectroscopies and DFT calculations