Abstract
The simultaneous biothiols-differentiating fluorescence detecting feature of a boron dipyrromethene (BODIPY) derivative (Probe1) has been investigated through DFT/TDDFT calculations. Two decay pathways are revealed for the fluorescence sensing process, and the probe's ability to simultaneously and fluorescently differentiate cysteine (Cys), homocysteine (Hcy), sulfureted hydrogen (H2S), glutathione (GSH) is associated with the different excited-state properties of Probe1 and the biothiols-induced reaction products: the S1 state of Probe1 and the GSH/H2S-induced reaction product NBD-S-GSH/NBD-S is non-emissive, with complete/obvious charge separation; whereas, the S1 state of Cys/Hcy-induced reaction product NBD-S-Cys/NBD-S-Hcy as well as a common product P1 from all biothiols-induced reactions is a bright emissive state. The energetic and charge features of the excited states suggest a donor photoinduced electron transfer mechanism for the fluorescence quenching. It is also found that the intramolecular charge separation character of S1 state accounts for some of spectral behaviors, such as the signal intensity changes and the spectral shift, which can also be utilized in the simultaneously differentiating sensing of biothiols.
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