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 different cations and anions in a mixture of H<sub>2</sub>O:EtOH. The results showed that fumed-Si-Pr-Ald-Barb can selectively detect Hg<sup>2+</sup> and Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> ions. The detection limits were calculated at about 5.4 × 10<sup>-3</sup> M for Hg<sup>2+</sup> and 3.3 × 10<sup>-3</sup> M for Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> 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 E<sub>HOMO</sub> and E<sub>LUMO</sub> values. The DFT calculation confirms the suggested experimental mechanism for interacting the Pr-Ald-Barb with ions.
Authors
- Mehran Feizi‐Dehnayebi (ORCID: https://orcid.org/0000-0002-7868-9085)
- Ghodsi Mohammadi Ziarani (ORCID: https://orcid.org/0000-0001-5177-7889)
- Mahtab Rezakhani
- Stoyanka Nikolova (ORCID: https://orcid.org/0000-0002-4649-7935)
Institutions
- Plovdiv University (BG)
- Alzahra University (IR)
Publication Details
- Journal
- Molecules
- Published
- 2024-10-11
- DOI
- https://doi.org/10.3390/molecules29204825
- Citations
- 53
- Primary Topic
- Analytical chemistry methods development
- Type
- article
- Field-Weighted Citation Impact
- 12.49
Funders
- Alzahra University