Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin

Authors : Rebaz OMER, Pelin KOPARIR, Ibrahim QADER, Lana AHMED

Pages : 434-444

Doi:10.35378/gujs.888303

View : 16 | Download : 11

Publication Date : 2022-06-01

Article Type : Research Paper

Abstract :Quantum mechanical methods were used to investigate the corrosion inhibitor activities of tetraline and naphthalene compounds. In this study, some parameters were estimated, including, the energy of the highest occupied molecular orbital insert ignore into journalissuearticles values(EHOMO);, the energy of the lowest occupied molecular orbital insert ignore into journalissuearticles values(ELUMO);, the energy bandgap insert ignore into journalissuearticles values(ΔE = ELUMO - EHOMO);, and the dipole moment insert ignore into journalissuearticles values(μ);. The aforementioned parameters give information about the corrosion efficiency of organic compounds. Furthermore, the density functional theory insert ignore into journalissuearticles values(DFT); was handled to determine the geometry of the molecules and electronic characteristics of the compounds. B3LYP/6-31G insert ignore into journalissuearticles values(d, p); was utilized to determine physical parameters such as hardness insert ignore into journalissuearticles values(ɳ);, softness insert ignore into journalissuearticles values(σ);, and electronegativity insert ignore into journalissuearticles values(χ);. We also evaluated quantum chemistry characteristics including the fraction of electrons transported insert ignore into journalissuearticles values(ΔN); between the iron surface and our title compounds. This study also discusses which parameters have a significant linear relationship with inhibitory performance. The findings suggest that the behavior of organic-based corrosion inhibitors is correlated with the effectiveness of good corrosion inhibitors and the quantum chemical parameters measured from this process. As a result, the behavior of corrosion inhibitors can be determined without the need for an experiment.
Keywords : Naphthalene, Tetralin, DFT, inhibitor activity