在衍生物分子中解锁固体液体响应ESIPT和AIE的多模发射机制:一个QM/MM研究
Tianyu Cui1, Xiaonan Wang1, Siqi Wang1
1Jilin Key Laboratory of Solid-State Laser Technology and Application, School of Physics, Changchun University of Science and Technology, Changchun 130022, China.
The journal of physical chemistry. A
|September 29, 2025
概括
这项研究通过调查激发状态的分子内质子转移 (ESIPT) 和DTP分子中的聚合诱导辐射 (AIE) 来探索发光材料. 结果揭示了不同的排放机制,并合理化了先进材料设计的AIE起源.
科学领域:
- 光物理学和发光材料科学 光物理学和发光材料科学
- 计算化学和分子建模
背景情况:
- 弥合聚合引起的火 (ACQ) 和聚合引起的排放 (AIE) 之间的差距对于开发先进的发光材料至关重要.
- 了解在稀释和聚合状态下具有高效光的分子,特别是那些涉及激发状态分子内质子转移 (ESIPT) 的分子,是非常有趣的.
研究的目的:
- 在各种溶剂和聚合状态下系统地研究2,6-di(benzo[d]thiazol-2-yl) -4-tert-butylphenol (DTP) 的光物理行为.
- 探索ESIPT与DTP中的聚合诱导排放 (AIE) 之间的相互作用.
- 阐明DTP的发光和AIE现象背后的机制.
主要方法:
- 利用密度函数理论 (DFT) 和量子力学/分子力学 (QM/MM) 方法进行计算分析.
- 在各种稀释溶液环境 (DMSO,乙二,甲醇) 中研究光物理性质.
- 在缩的乙尼/水混合物和固态中分析DTP,以观察AIE.
主要成果:
- 在不同的溶剂中证实了三种不同的排放机制:在DMSO中离子排放,在乙酸中ESIPT,在甲醇中同时进行deprotonation/ESIPT.
- 在缩的ACN/水混合物和固态中观察到聚合诱导排放 (AIE) 现象.
- 通过分析电子孔分布,重组能量和辐射衰变速率,合理化了AIE行为起源.
结论:
- DTP分子表现出复杂的光物理行为,受溶剂极性和聚合的影响.
- 了解DTP中的ESIPT和AIE联合机制为设计新型发光材料提供了洞察力.
- 这项研究为开发具有双重ESIPT和AIE特征的高效光材料提供了宝贵的指导.
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