Fumed-Si-Pr-Ald-Barb as a Fluorescent Chemosensor for the Hg2+ Detection and Cr2O72− Ions: A Combined Experimental and Computational Perspective

The surface of fumed silica nanoparticles was modified by pyridine carbaldehyde and barbituric acid to provide fumed-Si-Pr-Ald-Barb. The structure was identified and investigated through diverse techniques, such as FT-IR, EDX, Mapping, BET, XRD, SEM, and TGA. This nanocomposite was used to detect di...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2024-10, Vol.29 (20), p.4825
Main Authors: Mohammadi Ziarani, Ghodsi, Rezakhani, Mahtab, Feizi-Dehnayebi, Mehran, Nikolova, Stoyanka
Format: Article
Language:English
Subjects:
Acids
Adsorption
By products
Chemical reactions
chemosensor
Cr2O72− ions
fluorescent chemosensor
fumed silica
fumed-Si-Pr-Ald-Barb
Hg2
Morphology
Nanoparticles
Pollutants
Silica
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Summary:The surface of fumed silica nanoparticles was modified by pyridine carbaldehyde and barbituric acid to provide fumed-Si-Pr-Ald-Barb. The structure was identified and investigated through diverse techniques, such as FT-IR, EDX, Mapping, BET, XRD, SEM, and TGA. This nanocomposite was used to detect different cations and anions in a mixture of H2O:EtOH. The results showed that fumed-Si-Pr-Ald-Barb can selectively detect Hg2+ and Cr2O72− ions. The detection limits were calculated at about 5.4 × 10−3 M for Hg2+ and 3.3 × 10−3 M for Cr2O72− ions. A computational method (DFT) was applied to determine the active sites on the Pr-Ald-Barb for electrophilic and nucleophilic attacks. The HOMO-LUMO molecular orbital was calculated by B3LYP/6-311G(d,p)/LANL2DZ theoretical methods. The energy gap for the Pr-Ald-Barb and Pr-Ald-Barb+ion complexes was predicted by the EHOMO and ELUMO values. The DFT calculation confirms the suggested experimental mechanism for interacting the Pr-Ald-Barb with ions.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules29204825