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Analyzing excited-state processes and optical signatures of a ratiomeric fluorine anion sensor: a quantum look

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  • Special Issue Quantum Chemistry for Extended Systems—In honor of Prof. J.M. André for his 70th birthday
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Abstract

Recently, the spectroscopic signatures of a benzoselenadiazole derivative have been investigated in the framework of designing a new ratiometric fluoride sensor (Saravanan et al., Org Lett, 2014, 16: 354–357). It was suggested that this sensor is undergoing excited-state intramolecular proton transfer. In this work, we provide a new look at these experimental data, using a state-of-the-art time-dependent density functional theory approach to mimic the spectroscopic signatures. New insights about the nature of the excited-state processes are obtained.

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Authors and Affiliations

  1. CEISAM, UMR CNRS 6230, BP 92208, Universitè de Nantes, 2, Rue de la Houssinière, 44322, Nantes, Cedex 3, France

    Adèle D. Laurent & Denis Jacquemin

  2. Institut Universitaire de France, 103 bd St Michel, 75005, Paris Cedex 5, France

    Denis Jacquemin

Authors
  1. Adèle D. Laurent
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  2. Denis Jacquemin
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Correspondence to Adèle D. Laurent or Denis Jacquemin.

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Laurent, A.D., Jacquemin, D. Analyzing excited-state processes and optical signatures of a ratiomeric fluorine anion sensor: a quantum look. Sci. China Chem. 57, 1363–1368 (2014). https://doi.org/10.1007/s11426-014-5156-1

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  • DOI: https://doi.org/10.1007/s11426-014-5156-1

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