Abstract
TDDFT method was applied to study the excited-state mechanism of a reported fluorescent probe for fluoride and sulfite. Theoretical results showed the excitation of the probe molecule involved an intramolecular charge transfer process. Based on potential energy scanning and frontier orbital analysis, the excited-state proton-transfer process of the fluoride-probe product resulted in the significant red-shifted fluorescence. In contrast, the intramolecular charge transfer process was inhibited by sulfite anions. Due to the curtailing of the conjugated system, a blue-shifted emission was observed in the fluorescence spectrum. By exploiting the difference in fluorescence wavelengths,fluoride and sulfite anions could be recognized.
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