Synthesis and theoretical investigation of a new Hg2+ chemosensor based nanomagnetic particle (Fe3O4@SiO2@Pr‑NCIM)

• Published in: Materials research bulletin 2025-03, Vol.183, p.113200, Article 113200
• Main Authors: Dehghani, Nasrin, Mohammadi Ziarani, Ghodsi, Feizi-Dehnayebi, Mehran, Mirhosseyni, Marziesadat, Badiei, Alireza
• Format: Article
• Language: English
• Subjects: Chemosensor; DFT; Fe3O4@SiO2@Pr‑NCIM; Hg2+ ion; HOMO-LUMO; Nanoparticles
• ISSN: 0025-5408
• DOI: 10.1016/j.materresbull.2024.113200

•The synthesis of a new Hg2+ chemosensor-based nanomagnetic particle (Fe3O4@SiO2@Pr-NCIM) was investigated via coating the Fe3O4 magnetic nanoparticles (MNPs) with SiO2, 3-Aminopropyltriethoxysilan (APTES), and Imidazole-2-Carbaldehyde, respectively.•The fluorescence properties of the Fe3O4@SiO2@Pr-NCIM were studied in the presence of various cations in EtOH as a green solvent.•The obtained results showed that it can be utilized as a new chemosensor with high sensitivity and selectivity for Hg2+ ion.•The experimental mechanism of interaction between the ligand and Hg2+ is confirmed by the DFT calculation. In this study, the synthesis of a new Hg2+ chemosensor-based nanomagnetic particle (Fe3O4@SiO2@Pr-NCIM) was investigated via coating the Fe3O4 magnetic nanoparticles (MNPs) with SiO2, 3-Aminopropyltriethoxysilan (APTES), and Imidazole-2-Carbaldehyde, respectively, and then it was characterized through the different analyses, including FT-IR, SEM, EDX, and VSM. The fluorescence properties of the Fe3O4@SiO2@Pr-NCIM were studied in the presence of various cations in EtOH as a green solvent. The obtained results showed that it can be utilized as a new chemosensor with high sensitivity and selectivity for Hg2+ ion. In addition, the impressive limit of detection (LOD) of 4.03 × 10–6 for the Hg2+ ion demonstrated the acceptable linear relation between Hg2+ concentration and the fluorescence intensity of the synthesized Fe3O4@SiO2@Pr-NCIM structure. Utilizing the B3LYP/6–311g (d,p)/LANL2DZ method, DFT calculations were conducted, encompassing MEP map, geometry optimization, HOMO-LUMO, and the evaluation of quantum descriptors. The experimental mechanism of interaction between the ligand and Hg2+ is confirmed by the DFT calculation. Graphical abstract [Display omitted]