فهرست نشریات علمی دسترسی آزاد ایران

In this work, the interaction between the lacunary α-Keggin polyoxometalate derivative [PW11O39]7- (PW11) and the stimulant drug lisdexamfetamine (LIS) was investigated using a combined experimental and theoretical approach. The PW₁₁ compound was synthesized and characterized by FT-IR spectroscopy, XRD analysis and its interaction with LIS in aqueous solution was examined by UV-Vis spectroscopy. Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) calculations were employed to explore the preferred adsorption geometries, adsorption energies, electronic structure changes, and optical properties of the PW11/LIS complex. Adsorption energies were evaluated with dispersion corrections and basis-set superposition error (BSSE) corrections, and solvent effects were considered using an implicit solvation model. The results indicate that LIS interacts with PW11 primarily through electrostatic interactions and hydrogen bonding, as confirmed by Atoms-in-Molecules (AIM) analysis. Electronic structure calculations show noticeable perturbations in molecular orbital energies upon adsorption, reflecting charge redistribution within the complex. TD-DFT calculations reveal changes in electronic transitions consistent with experimentally observed variations in UV-Vis absorption intensity. While the HOMO-LUMO gap is affected by adsorption, it is discussed here as an indicator of electronic perturbation rather than as a direct measure of electrical conductivity. This study provides molecular-level insight into the interaction of LIS with a lacunary polyoxometalate and highlights the potential of PW11 as a chemically responsive host system, while acknowledging the limitations of extrapolating molecular calculations to device-level sensing behavior.