A theoretical study on the inhibition efficiencies of some quinoxalines as corrosion inhibitors of copper in nitric acid |
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| Institution: | 1. Laboratoire de Chimie Appliquée et Environnement, Faculté des Sciences, Université Mohammed Premier, B.P. 717, 60000 Oujda, Morocco;2. UMIM, Faculté Polydisciplinaire de Taza, Université Sidi Mohamed Ben Abdellah, Taza, Morocco;3. Equipe de Synthèse Organique, Organométallique et d’Agrochimie, Faculté des Sciences, Université Ibn Tofail, B.P. 133, 14000 Kénitra, Morocco;4. Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia |
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| Abstract: | Quantum chemical calculations based on DFT method were performed on three quinoxalines compounds namely ethyl 2-(4-(2-ethoxy-2-oxoethyl)-2-p-tolylquinoxalin-1(4H)-yl)acetate (Q1), 1-4-acetyl-2-(4-chlorophenyl)quinoxalin-1(4H)-yl]acetone (Q2) and 2-(4-methylphenyl)-1,4-dihydroquinoxaline (Q3), used as corrosion inhibitors for copper in nitric acid media to determine the relationship between the molecular structure of quinoxalines and inhibition efficiency. Quantum chemical parameters such as the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE), dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), the fraction of electrons transferred (ΔN), and the total energy (TE), were calculated. The theoretically obtained results were found to be consistent with the experimental data reported. |
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| Keywords: | Copper Nitric acid Inhibitors Quinoxalines DFT calculations |
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