Photophysical properties of 8-hydroxyquinoline-5-sulfonic acid as a function of the pH: a TD-DFT investigation.

@article{Bahers2010PhotophysicalPO,
  title={Photophysical properties of 8-hydroxyquinoline-5-sulfonic acid as a function of the pH: a TD-DFT investigation.},
  author={Tangui Le Bahers and Carlo Adamo and Ilaria Ciofini},
  journal={The journal of physical chemistry. A},
  year={2010},
  volume={114 18},
  pages={
          5932-9
        }
}
Time dependent density functional theory (TD-DFT) in conjunction with a hybrid exchange correlation functional (PBE0) were applied to characterize the photophysical behavior of the 8-hydroxyquinoline-5-sulfonic acid (8-HQS) in solution as a function of the pH. In particular, absorption and emission spectra of each species as well as their relative stability in the first excited state were computed. From these calculations it is possible to directly derive quantities otherwise hardly… CONTINUE READING
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