This work systematically investigates solvent effects on hydrogen bond strength and excited-state intramolecular proton transfer (ESIPT) behaviour of 2-(benzo[d]thiazol-2-yl)naphthalene-1,3-diol (DHT) chromophore. The calculated electronic spectra accord with experimental observation. Our work confirms hydrogen bond is enhanced in excited state, which facilitates ESIPT behaviour. The Hirshfeld charges analysis reveal that effect of different solvents on electronegativity of proton donor and acceptor results in change of hydrogen bond strength. It follows that strength of hydrogen bond is gradually weakened with the increase of solvent polarity in excited state. The constructing potential energy profiles show that with the decreased solvent polarity, ESIPT is more likely to occur.

这项工作系统地研究溶剂对2-（苯并[ d ]噻唑-2-基）萘-1,3-二醇（DHT）发色团的氢键强度和激发态分子内质子转移（ESIPT）行为的影响。计算得到的电子光谱符合实验观察。我们的工作证实氢键在激发态下得到增强，这有助于ESIPT行为。Hirshfeld电荷分析表明，不同溶剂对质子供体和受体电负性的影响导致氢键强度的变化。因此，在激发态下，随着溶剂极性的增加，氢键的强度逐渐减弱。构造势能图表明，随着溶剂极性的降低，ESIPT更有可能发生。