通过溶剂浓度巧妙地控制多功能荧光探针HPB的ESIPT过程和AIE行为

IF 4.1 3区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Photochemistry and Photobiology A-chemistry Pub Date : 2025-06-09 DOI:10.1016/j.jphotochem.2025.116567

Xiaonan Wang, Min Yang, Xiaotong Guan, Yifu Zhang, Xiaodong Zhu, Hui Li

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引用次数: 0

摘要

本研究探讨了水分数（fw%）如何调节2-（2-羟基苯基）苯并噻唑（HPB）体系的激发态分子内质子转移（ESIPT）和聚集诱导发射（AIE）过程。基于玻尔兹曼分布，HPB是最稳定的构型。尽管在HPB中存在两个质子转移位点，但势能曲线（PECs）分析表明，keto2只发生单质子转移ESIPT过程。实验证实荧光来源于酮2*。电子空穴指数和分子构型分析表明，HPB经历了分子内扭曲电荷转移（TICT）过程。在不同的fw%下，研究了ESIPT和AIE机制。红外光谱（IR）、前沿分子轨道（FMOs）、电荷-振动桥（CVB）指数和拓扑分析表明，分子内氢键（IHB）强度增加了fw%。PECs分析表明，随着fw%的增加，ESIPT变得更加有利。同时，计算辐射衰减率（Kr）和跃迁偶极矩（μ），发现AIE的发射峰值为90%，与光谱观测结果一致。Kr的增加，加上轨道重叠，阐明了水诱导AIE的机理。这项工作为更深入地了解具有ESIPT和AIE特性的发光材料提供了帮助，有助于新型光学材料的设计。

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Tactfully control over the ESIPT process and AIE behavior in the multifunctional fluorescent probe HPB by solvent concentration

This research explores how the water fraction (fw%) regulates the excited-state intramolecular proton transfer (ESIPT) and aggregation-induced emission (AIE) processes in 2-(2-hydroxyphenyl) benzothiazole (HPB) systems. Based on the Boltzmann distribution, HPB is the most stable configuration. Despite two proton transfer sites in HPB, potential energy curves (PECs) analysis shows that only the single proton transfer ESIPT process of keto₂ occurs. Experimental fluorescence is confirmed to originate from keto₂*. Electron-hole index and molecular configuration analysis suggest HPB undergoes the twisted intramolecular charge transfer (TICT) process. ESIPT and AIE mechanisms are examined at different fw%. Infrared (IR) spectroscopy, frontier molecular orbitals (FMOs), charge-vibration-bridge (CVB) index, and topological analysis indicate intramolecular hydrogen bond (IHB) intensity increases with fw%. PECs analysis shows ESIPT becomes more favorable as fw% increases. Meanwhile, calculating the radiative decay rate (Kr) and transition dipole moment (μ) reveals AIE emission peaks at 90%, aligning with spectral observations. The rise in Kr, coupled with orbital overlap, clarifies the mechanism of water-induced AIE. This work provides a deeper understanding of luminescent materials with ESIPT and AIE properties, aiding novel optical material design.

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来源期刊

Journal of Photochemistry and Photobiology A-chemistry 化学-物理化学

CiteScore

7.90

自引率

7.00%

发文量

580

审稿时长

48 days

期刊介绍： JPPA publishes the results of fundamental studies on all aspects of chemical phenomena induced by interactions between light and molecules/matter of all kinds. All systems capable of being described at the molecular or integrated multimolecular level are appropriate for the journal. This includes all molecular chemical species as well as biomolecular, supramolecular, polymer and other macromolecular systems, as well as solid state photochemistry. In addition, the journal publishes studies of semiconductor and other photoactive organic and inorganic materials, photocatalysis (organic, inorganic, supramolecular and superconductor). The scope includes condensed and gas phase photochemistry, as well as synchrotron radiation chemistry. A broad range of processes and techniques in photochemistry are covered such as light induced energy, electron and proton transfer; nonlinear photochemical behavior; mechanistic investigation of photochemical reactions and identification of the products of photochemical reactions; quantum yield determinations and measurements of rate constants for primary and secondary photochemical processes; steady-state and time-resolved emission, ultrafast spectroscopic methods, single molecule spectroscopy, time resolved X-ray diffraction, luminescence microscopy, and scattering spectroscopy applied to photochemistry. Papers in emerging and applied areas such as luminescent sensors, electroluminescence, solar energy conversion, atmospheric photochemistry, environmental remediation, and related photocatalytic chemistry are also welcome.