Fumed-Si-Pr-Ald-Barb as a Fluorescent Chemosensor for the Hg2+ Detection and Cr2O72− Ions: A Combined Experimental and Computational Perspective
Molecules, cilt.29, sa.20, 2024 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 29 Sayı: 20
- Basım Tarihi: 2024
- Doi Numarası: 10.3390/molecules29204825
- Dergi Adı: Molecules
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Anahtar Kelimeler: chemosensor, Cr2O72− ions, DFT, fluorescent chemosensor, fumed silica, fumed-Si-Pr-Ald-Barb, Hg2+
- Süleyman Demirel Üniversitesi Adresli: Evet
Özet
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.