Insights into the turn-on mechanism of SNN fluorescent probe for Al3+ and Zn2+ detection

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-05-20 DOI:10.1016/j.comptc.2025.115291

Siqi Wang , Jieyi Wang , Jiayi Cui , Wenbo Li , Yusheng Weng , Hongjing Liang , Hui Li , Guangyong Jin

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引用次数: 0

Abstract

The rapid detection of metal ions in organisms and the environment is crucial. A comprehensive understanding of sensing mechanisms is essential for developing efficient probes. We systematically investigate the dynamical process and luminescence properties of the SNN probe and its complexes using the time-dependent density functional theory (TD-DFT) methods. By analyzing the potential energy surface and Born-Oppenheimer molecular dynamics simulations, we found that the twisted intramolecular charge transfer (TICT) process in the excited state of the SNN molecule inhibits the excited-state intramolecular proton transfer (ESIPT) process, leading to fluorescence quenching. However, upon binding with Al³⁺ or Zn²⁺, the molecular structural torsion is restricted, significantly enhancing fluorescence emission. Consequently, the complexes SNN-Zn²⁺ and SNN-Al³⁺ emit bright fluorescence. The computational results help elucidate how metal ions activate the luminescent properties of the probe and its response mechanism, providing valuable theoretical guidance and reference for the design and development of novel fluorescent probes.

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SNN荧光探针检测Al3+和Zn2+的开启机制研究

快速检测生物和环境中的金属离子至关重要。对传感机制的全面了解是开发高效探针的必要条件。利用时间依赖密度泛函理论（TD-DFT）方法系统地研究了SNN探针及其配合物的动力学过程和发光特性。通过势能面分析和Born-Oppenheimer分子动力学模拟，我们发现SNN分子激发态的扭曲分子内电荷转移（TICT）过程抑制激发态分子内质子转移（ESIPT）过程，导致荧光猝灭。然而，与Al3+或Zn2+结合后，分子结构扭转受到限制，荧光发射明显增强。因此，配合物SNN-Zn2+和SNN-Al3+发出明亮的荧光。计算结果有助于阐明金属离子如何激活探针的发光特性及其响应机制，为新型荧光探针的设计和开发提供有价值的理论指导和参考。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.