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article · Applied Organometallic Chemistry

Design, Preparation, Characterization, Density Functional Theory, and HOMO‐LUMO Perspective of Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>‐Pr‐NH‐IC as a New Nanomagnetic Chemosensor

202542 citationsOpen accessSohag University

In plain language

A new hybrid organic and inorganic nanomagnetic chemosensor has been prepared and evaluated for detecting aluminium ions in water. The material, designated as Fe3O4@SiO2-Pr-NH-IC, was synthesised by coating iron oxide nanoparticles with silica, functionalising them with an amine silane, and reacting the product with indole-3-carbaldehyde. Photoluminescence spectroscopy confirmed that the sensor selectively identifies Al3+ ions over other cations in aqueous solutions, reaching a limit of detection of 2.47 x 10^-6 M. Density functional theory calculations, including molecular electrostatic potential mapping and frontier orbital analysis, revealed that binding with aluminium ions substantially increases the reactivity of the sensing structure compared to its free form. These results demonstrate the material's viability for selective ion detection in water systems.

Key takeaways

  • A hybrid magnetic nanomaterial, Fe3O4@SiO2-Pr-NH-IC, was synthesised through the stepwise chemical functionalisation of iron oxide nanoparticles.
  • The material selectively detects Al3+ ions in aqueous solutions using photoluminescence spectroscopy, achieving a detection limit of 2.47 x 10^-6 M.
  • Computational modelling showed that the attachment of Al3+ ions markedly increases the chemical reactivity of the sensor complex compared to the unbonded structure.
  • The sensor demonstrates capability for targeted aluminium detection, with potential expansion toward other metal ions and portable water monitoring tools.

Why it matters

Monitoring aluminium in water supplies is essential for environmental protection and human health. This research introduces a magnetic chemosensor capable of identifying aluminium ions quickly and selectively in water samples. Using magnetic nanoparticles simplifies material handling, while the selective optical response offers an effective method for identifying specific metal contamination in aquatic environments.

Commercialisation angle

The work represents early-stage research demonstrating laboratory-scale feasibility. It could enable portable sensing devices or real-time detection systems for water quality assessment and environmental monitoring. The primary potential users include environmental monitoring agencies, water testing facilities, and municipal utilities. Practical commercialisation will require testing in complex real-world water matrices and engineering the material into portable hardware.

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Abstract

ABSTRACT In this research, the Fe 3 O 4 @SiO 2 ‐Pr‐NH‐IC magnetic nanoparticles (MNPs) were synthesized based on Fe 3 O 4 nanoparticles. Initially, Fe 3 O 4 was coated with tetraethylorthosilicate (TEOS) to produce Fe 3 O 4 @SiO 2 , which was functionalized by the reaction with 3‐aminopropyl three‐methoxy silane (APTMS) to yield Fe 3 O 4 @SiO 2 ‐Pr‐NH 2 , followed by the treatment with indole‐3‐carbaldehyde (IC) to obtain Fe 3 O 4 @SiO 2 ‐Pr‐NH‐IC as target hybrid organic and inorganic material. The Fe 3 O 4 @SiO 2 ‐Pr‐NH‐IC was analyzed using photoluminescence spectroscopy. It was shown that this compound can selectively detect Al 3+ ions in aqueous media among various cations, with a limit of detection (LOD) of 2.47 × 10 −6 M. Comprehensive DFT calculations were carried out utilizing the B3LYP functional in conjunction with the 6‐311g (d,p) and LANL2DZ basis sets to analyze the ground state of the system. To elucidate the interaction mechanism, the MEP map was generated, and a full geometry optimization was performed. Additionally, the electronic properties and chemical reactivity were examined through a HOMO‐LUMO analysis at the same computational level. The findings revealed that the incorporation of the Al 3+ ion significantly enhances the reactivity of the Pr‐NH‐IC + Al 3+ complex in comparison to the free Pr‐NH‐IC structure. These findings suggest that Fe 3 O 4 @SiO 2 ‐Pr‐NH‐IC has significant potential for the development of advanced sensor systems for the selective detection of Al 3+ ions in aqueous environments. Future research could focus on the modification of the nanostructure to enhance its sensitivity and selectivity toward other environmentally and biologically relevant metal ions. Additionally, the integration of this material into portable sensing devices or the development of a real‐time detection system could pave the way for practical applications in environmental monitoring and water quality assessment.

Research topics

  • Molecular Sensors and Ion Detection
  • Electrochemical Analysis and Applications
  • Analytical chemistry methods development

Read the original research

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DOI: 10.1002/aoc.7998

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