A detailed DFT inspection on the trapping of aspirin from drinking water using B₁₂N₁₂ nanocage

Aspirin is used as an analgesic and antipyretic, but its release into the water bodies may also cause various diseases, such as stomach ulcers, nausea, vomiting, dizziness, and tinnitus. This study investigates the elimination of aspirin using B₁₂N₁₂ nanocages employing DFT simulations. Three complexes, namely, BN-Com-A, BN-Com-B, and BN-Com-C were optimized utilizing DFT-D3 correction, B3LYP theory and 6-31G(d, p) basis set. The adsorption energy values revealed strong chemisorption in BN-Com-A and BN-Com-B with E_ads values greater the - 11 Kcal/mol, whereas BN-Com-C showed physisorption, having E_ads values less than - 11 kcal/mol. UV-visible, IR and Raman spectra were calculated to confirm the geometry of aspirin. RDG/NCI studies were performed to verify non-covalent interactions, and QTAIM analysis was performed to determine the nature of interactions. FMO and DOS analyses showed that the HOMO-LUMO gap was reduced upon complexation. EDD and PDOS analyses explained the large orbital overlap between aspirin and the nanocage. NBO analysis showed charge transfer between the nanocage and aspirin, confirming the existence of interactions between the monomers. The PCM study shows stability of the complexes in aqueous medium depicting the effectiveness of the mechanism in aqueous medium. Recovery time calculations also demonstrated that the nanocage can be recovered and reused. Therefore, B₁₂N₁₂ nanocages can be considered effective in the elimination of pharmaceuticals from water and can contribute to future studies.