A study of TDDFT performance in modeling of spectral changes induced by interactions of ketocyanine dyes with inorganic ions

DFT/TDDFT calculations were conducted for series of ketocyanine dye complexes with inorganic cations in acetonitrile and acetone. Four functionals were investigated: B3LYP, CAM-B3LYP, LC-PBE and wB97XD. Franck–Condon vibrational analysis was performed to simulate the shape of absorption and emission spectra. Results of computations were compared with available experimental data. The best reproduction of the positions of maxima in absorption and emission spectra was obtained for B3LYP. wB97XD and CAM-B3LYP performed better in the prediction of complexation-induced spectral shifts.