Abstract
TDDFT has been used to confirm the cysteine-sensing mechanism of a reported fluorescent probe (Talanta, 2020, 220, 12136). Frontier molecular orbital analysis showed that the probe underwent a PET process from quinazolinone to acryloyl, which made the fluorescence quenched together with nonplanar structure. Cysteine removed the acryloyl moiety and inhibited the PET process. The planar geometry of the probe-cysteine product enlarged the conjugated system and enhanced the green fluorescence of the fluorophore. Moreover, the charge redistribution also led to the excited-state proton transfer process, ultimately enhanced the fluorescence intensity and a notable Stocks shift.
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