A TD-DFT study of a class of D-π-A fluorescent probes for detection of typical oxidants

A deep understanding of the fluorescence response mechanisms is the foundation for design-oriented strategies for D-π-A probes for trace hazardous chemicals. Here, from the perspective of electronegativity regulation of the π-bridge recognition site, an electron-donation modulation strategy involvin...

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Bibliographic Details
Published in:Organic & biomolecular chemistry 2023-01, Vol.21 (2), p.315-322
Main Authors: Li, Dezhong, Lei, Da, Ren, Wenfei, Li, Jiguang, Yang, Xinyi, Cai, Zhenzhen, Duan, Haiming, Dou, Xincun
Format: Article
Language:English
Subjects:
Chemical properties
Chemical reactions
Density Functional Theory
Electronegativity
Electrons
Filter paper
Fluorescence
Fluorescent Dyes - chemistry
Fluorescent indicators
Hydrogels
Modulation
Optical properties
Oxidants
Oxidizing agents
Potassium permanganate
Probes
Recognition
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Summary:A deep understanding of the fluorescence response mechanisms is the foundation for design-oriented strategies for D-π-A probes for trace hazardous chemicals. Here, from the perspective of electronegativity regulation of the π-bridge recognition site, an electron-donation modulation strategy involving various comprehensive evaluations of the optical and chemical properties is proposed through a series of theoretical analyses. Due to the preferential combined interaction between the π-bridge recognition site and MnO , high electrophilic reactivity and feasible chemical reaction energy barrier, a high-performance filter paper chip and hydrogel chip for the detection of aqueous and air-suspended environmental KMnO was achieved. We expect the present modulation strategy will facilitate efficient fluorescent probe design and provide a universal methodology for the exploration of functional D-π-A molecules.
ISSN:1477-0520
1477-0539
DOI:10.1039/d2ob01739c