Belonging to derivatives of 2-(2-hydroxyphenyl)benzothiazole, two novel excited state intramolecular proton transfer (ESIPT)-active 2,6-dimethylphenyls derivative dyes (HBT-Py and HBT-Py-DMP) are investigated theoretically. We mainly focus on the excited state photochemical behaviors and ESIPT mechanisms for these two compounds. Photo-induced intramolecular hydrogen bond has been confirmed to be enhanced, which is the first premise for excited state dynamics. Charge reorganizations and electronical densities changes resulting from photoexcitation reveal ESIPT tendency. We further perform potential energy curves (PECs) simulations, which verifies the ultrafast ESIPT mechanism for these two compounds. Particularly, we present that nonpolar solvents could accelerate ESIPT behaviors.

属于2-（2-羟基苯基）苯并噻唑的衍生物，理论上研究了两种新型的激发态分子内质子转移（ESIPT）-活性2,6-二甲基苯基衍生物染料（HBT-Py和HBT-Py-DMP）。我们主要关注这两种化合物的激发态光化学行为和ESIPT机制。已经证实光诱导的分子内氢键被增强，这是激发态动力学的第一个前提。由光激发引起的电荷重组和电子密度变化揭示了ESIPT趋势。我们进一步执行势能曲线（PEC）模拟，以验证这两种化合物的超快ESIPT机理。特别是，我们提出非极性溶剂可以加速ESIPT行为。