Theoretical Study of a New Oxazolidine -5- One Derivative as a Corrosion Inhibitor for Carbon Steel Surface

Authors

  • Rehab Majed Kubba Department of Chemistry, College of Science, Baghdad University, Baghdad, Iraq.
  • Nada Mohammed Al-Joborry Department of Chemistry, College of Science, Baghdad University, Baghdad, Iraq.

DOI:

https://doi.org/10.9734/bpi/mono/978-93-91882-61-7/CH6

Keywords:

DFT, corrosion inhibitor, quantum chemical calculations, oxazolidin

Abstract

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.

Published

2021-09-01

How to Cite

Rehab Majed Kubba, & Nada Mohammed Al-Joborry. (2021). Theoretical Study of a New Oxazolidine -5- One Derivative as a Corrosion Inhibitor for Carbon Steel Surface. Application of Quantum Mechanical Calculations and Symmetry in Chemistry; Vibration Frequencies, Corrosion Inhibition and Prodrugs, 80–88. https://doi.org/10.9734/bpi/mono/978-93-91882-61-7/CH6

Issue

Application of Quantum Mechanical Calculations and Symmetry in Chemistry; Vibration Frequencies, Corrosion Inhibition and Prodrugs

Section

Contents