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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.
Recently, the spectroscopic signatures of a benzoseadiazole 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.