Aggregation-induced emission (AIE) molecules have gained significant importance in various fields such as biological imaging and organic light-emitting diodes. Here, we focused on exploring the process of the induction and control of AIE effects by modifying intramolecular hydrogen bonds. Firstly, inspired by the AIE characteristics of our reported amino-type excited-state intramolecular proton transfer (ESIPT)-based molecules, qualitative and quantitative relationships between the acidity of the amino group and the ESIPT process were investigated. They were successfully revealed through artificial intelligence modeling and quantum chemical calculations. Based on this, eight compounds, (2-(2′-aminophenyl) benzothiazole (1) and its derivatives), were synthesized. Then, their mechanism of structural and optical phenomena (AIE or aggregation-caused quenching (ACQ)) was further verified by quantum chemical calculations and experiments. It has been proved that multistage photochemical reactions could lead to the AIE phenomenon. Finally, the eight compounds were applied to biological imaging and white light material applications, benefiting from tunable dual-emission spectroscopic properties of amino compounds with ESIPT properties. This study provided extensive guidance on developing molecules with AIE properties and opened up new avenues for AIE-based principles, as well as single-component white-light emission optical materials.

聚集诱导发射（AIE）分子在生物成像和有机发光二极管等各个领域中发挥着重要作用。在这里，我们重点探索通过修饰分子内氢键诱导和控制AIE效应的过程。首先，受我们报道的氨基型激发态分子内质子转移（ESIPT）分子的AIE特征的启发，研究了氨基酸度与ESIPT过程之间的定性和定量关系。通过人工智能建模和量子化学计算成功揭示了它们。以此为基础，合成了8个化合物（2-(2'-氨基苯基)苯并噻唑( 1 )及其衍生物）。然后，通过量子化学计算和实验进一步验证了它们的结构和光学现象（AIE或聚集引起的猝灭（ACQ））的机制。已经证明多级光化学反应可以导致AIE现象。最后，受益于具有 ESIPT 特性的氨基化合物的可调谐双发射光谱特性，这八种化合物被应用于生物成像和白光材料应用。这项研究为开发具有 AIE 特性的分子提供了广泛的指导，并为基于 AIE 的原理以及单组分白光发射光学材料开辟了新途径。