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

作者：Laurent Adele D^*; Jacquemin Denis

来源：Science China Chemistry, 2014, 57(10): 1363-1368.

DOI：10.1007/s11426-014-5156-1

• excited-state intramolecular proton transfer (ESIPT)
• time-dependent density functional theory (TD-DFT)
• benzoselenadiazole

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.

• 出版日期2014-10