用于硫化氢检测的三种比率法 1,8-萘二甲酰亚胺荧光探针的理论研究。

IF 2.6 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Journal of Fluorescence Pub Date : 2024-10-25 DOI:10.1007/s10895-024-03990-5
Anran Huang, Yuhe Zhou, Yonglin Liang, Qiyan Liu, Wenxuan Hao, Zhicheng Xia, Dongxia Wu, Haixiang He
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引用次数: 0

摘要

利用密度泛函理论和时变泛函理论对三种用于硫化氢检测的比率1,8-萘二甲酰亚胺荧光探针进行了理论研究。通过对优化几何结构的详细比较发现,取代基的改变对 1,8-萘二甲酰亚胺荧光团的结构有轻微的影响,且影响主要集中在与改变取代基相连的部分。1,8-萘二甲酰亚胺上取代基的吸电子或携电子能力的改变对电子光谱有影响。基于前沿分子轨道的分析,发现了三种探针及其相应产物的分子内电荷转移过程。最后,详细分析了最高占位分子轨道与最低未占位分子轨道之间的能隙。这项工作为实验结果提供了理论解释,从而有助于未来新型荧光探针的开发。
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Theoretical Study of Three Ratiometric 1,8-naphthalimide Fluorescent Probes for Hydrogen Sulfide Detection.

Three ratiometric 1,8-naphthalimide fluorescent probes for hydrogen sulfide detection have been studied theoretically by using density functional theory and time-dependent functional theory. From the detailed comparison of the optimized geometries, it is found that the change of substituents has a slight effect on the structure of 1,8-naphthalimide fluorophore, and the effect is mainly located in the part attached to the changed substituent. The change of the electron-withdrawing or electron-donating ability of the substituents on the 1,8-naphthalimide has an effect on the electronic spectra. Based on the analysis of frontier molecular orbital, the intramolecular charge transfer process was found for the three probes and their corresponding products. Finally, the analysis of the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital was elaborated. This work provides a theoretical explanation of the experimental results and thus contributes to the development of novel fluorescent probes in the future.

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来源期刊
Journal of Fluorescence
Journal of Fluorescence 化学-分析化学
CiteScore
4.60
自引率
7.40%
发文量
203
审稿时长
5.4 months
期刊介绍: Journal of Fluorescence is an international forum for the publication of peer-reviewed original articles that advance the practice of this established spectroscopic technique. Topics covered include advances in theory/and or data analysis, studies of the photophysics of aromatic molecules, solvent, and environmental effects, development of stationary or time-resolved measurements, advances in fluorescence microscopy, imaging, photobleaching/recovery measurements, and/or phosphorescence for studies of cell biology, chemical biology and the advanced uses of fluorescence in flow cytometry/analysis, immunology, high throughput screening/drug discovery, DNA sequencing/arrays, genomics and proteomics. Typical applications might include studies of macromolecular dynamics and conformation, intracellular chemistry, and gene expression. The journal also publishes papers that describe the synthesis and characterization of new fluorophores, particularly those displaying unique sensitivities and/or optical properties. In addition to original articles, the Journal also publishes reviews, rapid communications, short communications, letters to the editor, topical news articles, and technical and design notes.
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