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  • Title: A molecular design for a turn-off NIR fluoride chemosensor.
    Author: Wang X, Bai T, Chu T.
    Journal: J Mol Model; 2021 Mar 08; 27(4):104. PubMed ID: 33686496.
    Abstract:
    We designed a turn-off near-infrared fluorescent fluoride chemosensor NIR-BODIPY-Si through the density functional theory/time-dependent functional theory calculations. In the designed sensor, the tert-butyldimethylsilyloxy moiety responses to the fluoride-triggered desilylation process, and the BODIPY dye serves as fluorophore. The molecular design firstly showed that the possibility of photoinduced electron transfer is low/high in NIR-BODIPY-Si/NIR-BODIPY-O (the desilylation product), thus referring that the fluorescence sensing mechanism is a photoinduced electron transfer mechanism that quenched the sensor's fluorescence after detection of fluoride anions. Absorption and emission spectra further demonstrated that the designed sensor is a near-infrared chemosensor. The largest binding energy between NIR-BODIPY-Si and F- suggests that the sensor has an excellent selectivity to F- and the low barrier of the desilylation reaction accounts for the sensor's rapid response speed to F-. We also provided the synthetic routine for the molecule sensor, with the expectation that this molecular design can shed some light on the experimentally based design procedure.
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