By applying DFT and TDDFT methods, we probe into excited state luminescent properties as well as intramolecular proton transfer (ESIPT) process for a novel 5-(diethylamino)-2-(((6-methoxybenzo[d]thiazol-2-yl)imino)methyl)phenol (DMBYMP) system. We affirm intramolecular hydrogen bond of DMBYMP is supposed to become enhanced in S₁. Exploring vertical excitation and charge redistribution, intramolecular charge transfer property has been found that triggers ESIPT reaction. We further construct potential energy curves and present the ultrafast ESIPT mechanism for DMBYMP. We sincerely wish this work could play roles in further developing novel applications based on DMBYMP compound and in promoting new ratiometric fluorescence probes in future.

通过应用DFT和TDDFT方法，我们探索了新型5-（二乙氨基）-2-（（（（6-甲氧基苯并[d]噻唑-2-基）]的激发态发光特性以及分子内质子转移（ESIPT）过程亚氨基）甲基）苯酚（DMBYMP）系统。我们确认DMBYMP的分子内氢键应该在S _1中增强。探索垂直激发和电荷再分布，发现分子内电荷转移特性可触发ESIPT反应。我们进一步构建势能曲线，并提出DMBYMP的超快ESIPT机制。我们衷心希望这项工作能够在进一步开发基于DMBYMP化合物的新型应用以及将来推广新型配比荧光探针方面发挥作用。