A highly selective Schiff base chemosensor for rapid colorimetric detection of Fe2+ and fluorometric detection of Al3+ ions: Synthesis, characterization, real water sample analysis and DFT studies

Bhavana G., Gowda and Revanasiddappa, H. D. and Iqbal, M. and Armakovic, Sanja J. and Armakovic, Stevan and Shiva Prasad, K. (2025) A highly selective Schiff base chemosensor for rapid colorimetric detection of Fe2+ and fluorometric detection of Al3+ ions: Synthesis, characterization, real water sample analysis and DFT studies. Journal of Molecular Structure, 1339. ISSN 0022-2860

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Abstract

This study reports a new Schiff base ligand, (Z)-1-(4-methoxyphenyl)-N-(2-nitrophenyl)methanimine) (MNP) and its characterization using ESI-MS, 1H NMR, 13C NMR, FT-IR, UV-Visible spectroscopic and fluorometric techniques. Further, MNP showed a significant colour shift from yellow to colourless in the presence of Fe2+ ion and it also exhibited a fluorometric "turn off" response when Al3+ ion was present in DMSO solution (HEPES 0.01 M, pH = 7.4) at room temperature. It was found that the binding propensity of MNP to Al3+ and Fe2+ ions were identified to be in 2:1 ratio (ligand:metal) by employing Job's plot. It is worth to mention that the MNP probe showed an excellent selectivity and sensitivity in detecting Al3+ and Fe2+ metal ions, in contrast with the other metal ions (Cu2+, Co2+, Mn2+, Zn2+, Ni2+, Fe3+, Pb2+, V5+, Na+, K+, Hg2+, Cr2+ and Ce3+). From the results obtained the detection limits (LOD) for Fe2+ and Al3+ were found to be 0.1 mu M and 0.2 mu M, respectively. Additionally, MNP was successfully employed in smart phone application, which was used to calculate the LOD for both Al3+ and Fe2+ ions and found the similar detection limits as obtained through spectrophotometric measurements. This will help to determine solution of unknown concentration by calculating the RGB values. Furthermore, MNP was effectively utilised for construction of logic gates and quantitative detection of Al3+ and Fe2+ in real water samples. In addition, we conducted a detailed computational modelling analysis of MNP and its Al3+ complex, utilizing a combination of density functional tight binding (DFTB) and density functional theory (DFT) calculations. The findings provide valuable insights into their local reactivity properties.

Item Type:	Article
Uncontrolled Keywords:	Fluorescent sensor, smart phone, real water sample, DFT, ALIE.
Subjects:	C Chemical Science > Chemistry
Divisions:	Department of > Chemistry
Depositing User:	Ms Varalakshmi
Date Deposited:	03 Nov 2025 06:16
Last Modified:	03 Nov 2025 06:16
URI:	http://eprints.uni-mysore.ac.in/id/eprint/17896

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