ArticleJournal of fluorescence2026
Theoretical Study on the Photophysical Mechanism for the Detection of Biothiols Based on the 1,3,4-Thiadiazole Fluorescence Probe.
Article in Journal of fluorescence, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The photophysical mechanism of the 1,3,4-thiadiazole-based probe N, N-dimethyl-5-(2-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)oxy)phenyl)-1,3,4-thiadiazol-2-amine (L-C) for biothiol (RSH) detection has been theoretically investigated. Initially, significant intramolecular charge transfer (ICT) is observed in L-C, with a charge-transfer distance of 4.87 Å. The energetically lower acceptor LUMO (-3.74 eV) compared to the donor (-1.42 eV) facilitates a photoinduced electron transfer (PET) process, which effectively quenches the fluorescence of L-C. Following 7-nitro-1,2,3-benzoxazole (NBD) thiolysis by RSH, the generated intermediate L-A undergoes ground-state twisting with a low barrier (0.399 kcal/mol) to form the L-A-Enol conformer. This process is consistent with the significantly strengthened intramolecular hydrogen bond from -2.024 to -10.285 kcal/mol. Upon photoexcitation to the first singlet (S
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