Fluorescent nanosensor based on Fumed-silica modified with terephthalaldehyde and indandione for selective Hg2+ detection: DFT and experimental viewpoints
Journal of Molecular Structure, cilt.1359, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 1359
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.molstruc.2026.145348
- Dergi Adı: Journal of Molecular Structure
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, INSPEC, Academic Search Ultimate (EBSCO), Engineering Source (EBSCO)
- Anahtar Kelimeler: Chemosensor, DFT calculations, fluorescence spectroscopy, Fumed silica, Functionalization, Indandione
- Süleyman Demirel Üniversitesi Adresli: Evet
Özet
Fumed silica was functionalized with (3-aminopropyl)trimethoxysilane, terephthalaldehyde, and indandione to prepare a novel fluorescent chemosensor, Fumed-Si-Pr-N-Ter-Ind. The material was characterized by FT-IR, TGA, SEM, and EDX analyses. Its sensing performance toward various metal cations in aqueous media was evaluated, revealing high selectivity and sensitivity for Hg2+ ions, with a detection limit of 3.68 × 10–7 M. Fluorescence quenching upon Hg2+ binding enabled efficient mercury detection in water. DFT calculations were employed to clarify the sensing mechanism, indicating that coordination occurs through the indandione oxygen atoms. Complexation with Hg2+ resulted in enhanced molecular stability and a significant reduction in the HOMO-LUMO energy gap, confirming improved electronic communication upon binding. These results demonstrate that Fumed-Si-Pr-N-Ter-Ind is an effective and selective fluorescence chemosensor for Hg2+ detection in aqueous systems.