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<p>In this work, the excited state intramolecular proton transfer (ESIPT) mechanism of BBS-OH (2-(Benzothiazol-2-yl)-5-bromophenol) and the influence of atomic electronegativity on the ESIPT behavior of BBS-OH molecules and its derivatives have been theoretically explored. By analyzing infrared vibrational spectra, bond lengths and bond angles, the hydrogen bond is strengthened in the S<sub>1</sub> state, as the atom electronegativity decreases, which is further confirmed by the density gradient function (RDG) isosurfaces and scatterplots. The decrease in electronegativity reduces the energy gap, leading to a slight redshift in both absorption and fluorescence spectra. Additionally, potential energy curves (PECs) analysis confirms the ESIPT process can be effectively modulated by tuning atomic electronegativity.</p>

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Theoretical study of the ESIPT mechanism of 2-(Benzothiazol-2-yl)-5-bromophenol(BBS-OH) and its derivatives

  • 期刊论文

  • 发表日期：

    2025年6月4日

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  • Changyu Wang,
  • Menghan Ma,
  • Fulin You,
  • Qiang Liu,
  • Yi Wang,
  • Yingmin Hou

摘要

In this work, the excited state intramolecular proton transfer (ESIPT) mechanism of BBS-OH (2-(Benzothiazol-2-yl)-5-bromophenol) and the influence of atomic electronegativity on the ESIPT behavior of BBS-OH molecules and its derivatives have been theoretically explored. By analyzing infrared vibrational spectra, bond lengths and bond angles, the hydrogen bond is strengthened in the S1 state, as the atom electronegativity decreases, which is further confirmed by the density gradient function (RDG) isosurfaces and scatterplots. The decrease in electronegativity reduces the energy gap, leading to a slight redshift in both absorption and fluorescence spectra. Additionally, potential energy curves (PECs) analysis confirms the ESIPT process can be effectively modulated by tuning atomic electronegativity.