A Detailed DFT Inspection on The Trapping of Aspirin from Drinking Water Using B12 N12 Nanocage

Abstract Aspirin used as analgesic and antibacterial compound but its release into the water bodies also helps to spread antibiotic resistance genes and antibiotic resistant bacteria. This study concerns the elimination of these contaminants of drinking water using the theoretical adsorption of Aspirin on B 12 N 12 nanocages, which is being studied using the DFT. Three complexes BN-Com-A to C it the DFT-D3 dispersion level, B3LYP function and 6-31G(d,p) Basis set were Optimized. Strong physisorption of BN-Com-C (Eads<-11 kcal/mol) was observed, and chemisorption of BN-Com-A and BN-Com-B was observed. UV-visible, IR and Raman spectra are computed for Aspirin to Confirms its geometry. GRD are calculated to confirms the interactions. To elucidate the mechanism of interaction, RDG/NCI, and QTAIM analyses were done to verify non-covalent forces and bond critical points. FMO and DOS analysis showed that the HOMO–LUMO gap was reduced with the formation of complex, and EDD and PDOS analysis explained the large orbital overlap between Aspirin and the nanocage. NBO analysis show large charge transfer between the nanocage and Aspirin. The PCM show small decrease in adsorption energy show no effect of solvent. The computation of recovery time also proved that nanocage can be recovered and reused. Therefore, B 12 N 12 nanocages can be considered effective in eliminating agent for pharmaceuticals from water.