TY - JOUR ID - TI - Theoretical study of a new oxazolidine -5- one derivative as a corrosion inhibitor for carbon steel surface AU - Nada Mohammed Al-Joborry AU - Rehab Majed Kubba* PY - 2021 VL - 62 IS - 5 SP - 1396 EP - 1403 JO - Iraqi Journal of Science المجلة العراقية للعلوم SN - 00672904 23121637 AB - A newly derivative of oxazolidin-5- one namely [2-(2-biphenyl-4-yl-imidazo[1,2-a] pyridine-3-yl)-3-(4-nitro-phenyl)-oxazolidin-5-one (BIPNO5)] was examined as an corrosion inhibitor for carbon steel surface. Quantum mechanical method of Density Functional Theory (DFT) with (B3LYP (6-311++G (2d, 2p)) level of theory was used to calculate the minimize structure, physical properties and inhibition chemical parameters, in vacuum and two solvents (DMSO and H2O), all at equilibrium geometry. The results indicated that the new derivative could adsorb on the surface of carbon steel through the heteroatom, showing that the new inhibitor has good corrosion inhibition performance.

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