Benzoguanamine dimer as a novel fluorophore probe for Hg2+ion detection in Pampus argenteus fish supported by DFT approach
Journal of Environmental Chemical Engineering, cilt.13, sa.3, 2025 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 13 Sayı: 3
- Basım Tarihi: 2025
- Doi Numarası: 10.1016/j.jece.2025.116981
- Dergi Adı: Journal of Environmental Chemical Engineering
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Compendex, INSPEC
- Anahtar Kelimeler: Benzoguanamine, DFT calculation, Fluorescence probe, MEP surface, Mercury
- Süleyman Demirel Üniversitesi Adresli: Evet
Özet
Mercury ion (Hg2+) is a toxic heavy metal that can harm human health, particularly when present in fish, a common food source. Therefore, accurate determination of Hg2+ levels in various environments is essential. Benzoguanamine dimer (BGD) functions as a selective and sensitive fluorescent probe for Hg2+, exhibiting notable fluorescence quenching in the presence of Hg2+ compared to other cations in aqueous media. The linear range 1.00×10-7-1.00×10-6 M was obtained through the titration of BGD solution with Hg2+ and the detection limit of the probe for Hg2+ was 2.86×10-8 M. The probe was applied for Hg2+ quantification in fish meat (Pampus argenteus), and the result was validated by comparison with ICP-OES analysis. The gaseous phase density functional theory (DFT) calculation was conducted via B3LYP/6-311++g (d,p)/LANL2DZ method for the ground state of the BGD and the BGD+Hg2+ complex. The reactivity and mechanism of the interaction between BGD and Hg2+ ions were detected by DFT calculations like geometry optimization, molecular electrostatic potential (MEP) surface, molecular orbital theory, and PET analysis. Based on the data obtained from UV-Vis absorption spectra and electrochemical analysis, a static quenching mechanism involving complex formation between BGD and Hg2+ ions is proposed.