Abstract:The vibronic absorption spectrum of Azure A cation (AA + ) in an aqueous solution was calculated using the time-dependent density functional theory (TD-DFT). The calculations were performed using all hybrid functionals supported by Gaussian16 software, 6-31++G(d,p) basis set and polarizable continuum model with external integration formalism (IEFPCM) and solvation model based on solute electron density (SMD) solvent models. The IEFPCM gave significantly underestimated values of λ max in comparison with the exp… Show more
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