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<p>Benzothiazole-based fluorescent probes, exhibiting promising optical properties, have been widely developed for the detection of chemical and biological contaminants. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods were employed to investigate the sensing mechanism of NO detection using the ratio fluorescence probe 2-(2,3′,5-trimethyl-[1,1′-biphenyl]-3-yl)benzo[d]thiazole (denoted as TBBT). Moreover, the computed emission energy of TBBT more closely matches the experimental data compared to TBBT-T. Our theoretical results suggest that the luminescence properties of TBBT are not based on the excited state intramolecular proton transfer (ESIPT). Additionally, frontier molecular orbitals (FMOs) and “hole-electron” analysis reveal that TBBT and TBBT-NO show significant intramolecular charge transfer (ICT) characteristics, which further explain the mechanism of action of fluorescent probes.</p>

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A new interpretation of the mechanism of a fluorescent probe for detecting nitric oxide: invalidity of excited-state intramolecular proton transfer mechanism

  • 期刊论文

  • 发表日期：

    2025年5月20日

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  • Xiaofei Tan,
  • Yue Zhao,
  • Yuxin Zhang,
  • Yi Wang,
  • Peng Zhang

摘要

Benzothiazole-based fluorescent probes, exhibiting promising optical properties, have been widely developed for the detection of chemical and biological contaminants. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods were employed to investigate the sensing mechanism of NO detection using the ratio fluorescence probe 2-(2,3′,5-trimethyl-[1,1′-biphenyl]-3-yl)benzo[d]thiazole (denoted as TBBT). Moreover, the computed emission energy of TBBT more closely matches the experimental data compared to TBBT-T. Our theoretical results suggest that the luminescence properties of TBBT are not based on the excited state intramolecular proton transfer (ESIPT). Additionally, frontier molecular orbitals (FMOs) and “hole-electron” analysis reveal that TBBT and TBBT-NO show significant intramolecular charge transfer (ICT) characteristics, which further explain the mechanism of action of fluorescent probes.