Removal of penicillin group azlocillin, cloxacillin, methicillin antibiotics from waste water by DFT method

Antibiotics taken by living things are excreted in the living metabolism either unchanged or with little conversion. Discarded antibiotic residues may not be treated in conventional wastewater treatment plants and may enter the receiving environment directly. Low concentrations of antibiotic residues in the receiving environment may cause increased resistance of microorganisms, and high concentrations may cause toxic effects. For this reason, wastewater containing antibiotic residues must be treated. The possible reactions of the penicillin group antibiotic compounds to be studied will be investigated by the DFT method, which is the Molecular Modeling Method, and will be stated computationally. The penicillin group antibiotic molecules studied are Azlocillin, Cloxacillin and Methicillin compounds, respectively. No study has been done with this method before on the molecules studied.Optimized geometries were drawn with Gauss View 5.0, and then geometric optimization was carried out using the Gaussian 09W program using Functional Density Theory (DFT) and Hartree-Fock methods. The geometrical structure (bond angles and bond lengths) of all three molecules and their possible degradation products were calculated at the level of B3LYP theory within the Hartre-Fock (HF) method and density function theory (DFT) in the basic set of 6-31G(d). Thus, the possible degradation mechanisms of these three pesticide molecules in water were determined. These results will guide experimental studies. Keywords: Antibiotics, Azlocillin, Kloxacillin, Methicillin, Gaussian09, DFT