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.

Autor:	Mohammadi Ziarani, Ghodsi, Rezakhani, Mahtab, Feizi-Dehnayebi, Mehran, Nikolova, Stoyanka
Předmět:	SILICA nanoparticles MOLECULAR orbitals BAND gaps X-ray diffraction DETECTION limit
Zdroj:	Molecules; Oct2024, Vol. 29 Issue 20, p4825, 17p
Abstrakt:	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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
Externí odkaz:	Zobrazit plný text záznamu Plný text ve formátu HTML
Nepřihlášeným uživatelům se plný text nezobrazuje	K zobrazení výsledku je třeba se přihlásit.