TD-DFT study on the excited-state proton transfer in the fluoride sensing of a turn-off type fluorescent chemosensor based on anthracene derivatives.

@article{Song2012TDDFTSO,
  title={TD-DFT study on the excited-state proton transfer in the fluoride sensing of a turn-off type fluorescent chemosensor based on anthracene derivatives.},
  author={Ping Song and Jun-xia Ding and Tian-Shu Chu},
  journal={Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy},
  year={2012},
  volume={97},
  pages={746-52}
}
The sensing mechanism for fluoride chemosensor based on anthracene structure has been investigated by DFT and TDDFT methods. The results show that the similar geometries in S(0) and S(1) states in the absence of the fluoride anion induce the local excited (LE) state over the anthracene moiety, which is responsible for the strong fluorescence. The fluorescence quenching phenomenon for F-coordinated complex can be explained by the photoinduced electron transfer (PET) process from benzylic amide… CONTINUE READING

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