Abstract

Nanostructure-based electrochemical sensors demonstrate a remarkable development in sensing technology, offering unparalleled speed, sensitivity, and selectivity. Therefore, the potential application of pure, aluminum, and gallium-doped BN nanoclusters (B24N24, AlB23N24, and GaB23N24) as novel sensors was investigated to detect deferiprone (DEF). Interactions between these nanoclusters and DEF were elucidated by employing density functional theory (DFT) calculations at the B3LYP level with the 6-311G (d, p) basis set. Adsorption energies of DEF on the B24N24, AlB23N24, and GaB23N24 nanoclusters were calculated at – 17.00, – 59.17, and − 45.17 kcal mol− 1, respectively. Among the studied nanoclusters, B24N24 indicated the most pronounced interaction with DEF, significantly reducing the energy gap by 34.37 and 23.88 respectively in gas and solvent phases upon adsorption, suggesting enhanced reactivity and sensitivity. Further analysis of the UV-Vis spectra showed a substantial redshift for the DEF/B24N24 complex, corroborating the findings from the electronic structure analysis and confirming its suitability for real-time DEF detection. These findings suggest that B24N24 nanoclusters could be a powerful and efficient platform for developing DEF sensors, offering high stability, sensitivity, and rapid response times. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2025.