Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes

  title={Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes},
  author={Przemysław Krawczyk},
  booktitle={Journal of molecular modeling},
The absorption and emission spectra of three azo sulfonamide compounds in different solvents were investigated theoretically by using response functions combined with density functional theory (DFT), while the solvent effect on the structure and the electronic transitions was determined using the integral equation formalism for the polarizable continuum model (IEF-PCM). The results show that the applied different exchange-correlation functionals can reproduce the experimental values well. DFT… CONTINUE READING
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