Fumed-Si-Pr-Ald-Barb as a Fluorescent Chemosensor for the Hg 2+ Detection and Cr 2 O 7 2- 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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| Veröffentlicht in: | Molecules (Basel, Switzerland) Switzerland), 2024-10, Vol.29 (20) |
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| creator | Mohammadi Ziarani, Ghodsi Rezakhani, Mahtab Feizi-Dehnayebi, Mehran Nikolova, Stoyanka |
| description | 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
O:EtOH. The results showed that fumed-Si-Pr-Ald-Barb can selectively detect Hg
and Cr
O
ions. The detection limits were calculated at about 5.4 × 10
M for Hg
and 3.3 × 10
M for Cr
O
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
and E
values. The DFT calculation confirms the suggested experimental mechanism for interacting the Pr-Ald-Barb with ions. |
| format | Article |
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O:EtOH. The results showed that fumed-Si-Pr-Ald-Barb can selectively detect Hg
and Cr
O
ions. The detection limits were calculated at about 5.4 × 10
M for Hg
and 3.3 × 10
M for Cr
O
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
and E
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O:EtOH. The results showed that fumed-Si-Pr-Ald-Barb can selectively detect Hg
and Cr
O
ions. The detection limits were calculated at about 5.4 × 10
M for Hg
and 3.3 × 10
M for Cr
O
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
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O:EtOH. The results showed that fumed-Si-Pr-Ald-Barb can selectively detect Hg
and Cr
O
ions. The detection limits were calculated at about 5.4 × 10
M for Hg
and 3.3 × 10
M for Cr
O
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
and E
values. The DFT calculation confirms the suggested experimental mechanism for interacting the Pr-Ald-Barb with ions.</abstract><cop>Switzerland</cop><pmid>39459195</pmid><orcidid>https://orcid.org/0000-0001-5177-7889</orcidid><orcidid>https://orcid.org/0000-0002-4649-7935</orcidid><orcidid>https://orcid.org/0000-0002-7868-9085</orcidid></addata></record> |
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| ispartof | Molecules (Basel, Switzerland), 2024-10, Vol.29 (20) |
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| language | eng |
| recordid | cdi_pubmed_primary_39459195 |
| source | DOAJ Directory of Open Access Journals; MDPI - Multidisciplinary Digital Publishing Institute; EZB-FREE-00999 freely available EZB journals; PubMed Central; Free Full-Text Journals in Chemistry |
| title | Fumed-Si-Pr-Ald-Barb as a Fluorescent Chemosensor for the Hg 2+ Detection and Cr 2 O 7 2- Ions: A Combined Experimental and Computational Perspective |
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