Ebenso, Eno E.Kabanda, Mwadham M.Arslan, TanerSaracoglu, MuratKandemirli, FatmaMurulana, Lutendo C.Eddy, N. O.2019-08-012019-08-0120121452-3981https://hdl.handle.net/11480/4577The Density Functional Theory (DFT) and ab initio (HF and MP2) calculations were performed on the quinoline molecule (QL) and its derivatives, namely quinaldine (QLD) and quinaldic acid (QLDA) to investigate their possible role as corrosion inhibitors for mild steel in acidic medium. Calculations were done for non-protonated and protonated forms in vacuo and in water. Some quantum chemical parameters were calculated and discussed in order to provide insight into the reactivity and selectivity of the molecules. The performance of the different calculation methods were also compared with available experimental data. The results show that DFT/B3LYP basis set is adequate in describing the geometry and quantum chemical parameters of the studied systems. Both experimental and theoretical results established that QLDA has the highest inhibition efficiency. A comparison in the trends of the quantum chemical parameters in water solution and in vacuo shows minimal influence of the solvent effects.eninfo:eu-repo/semantics/closedAccessReactivity descriptorsDFTab initiosolute-solventquinolinequinaldinequinaldic acidArticle7656435676WOS:000305267400067N/A