The geometries of the spin crossover complex [Fe(mbpzbpy)(NCS)2] were optimized by several density functionals and basis sets. In addition, the vibrational modes and IR spectra, excited states and UV/vis absorption spectra and spin splittings energies were also predicted by DFT/TD-DFT calculations.
Keywords: DFT; Excited states; LS–HS splitting energies; Spin crossover; UV/vis absorption spectroscopy; Vibrational spectroscopy.
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