DFT/TD-DFT study of the spin transition complex [Fe(pmea)(NCS)2]

► Spin crossover compound [Fe(pmea)(NCS)2]. ► The vibrational modes and IR spectra, spin splitting energies, excited states and UV/vis absorption spectra were predicted. ► We inferred that this complex may act as a reversible optical switch via the LIESST effect and its reverse process.