Electronic structure and quantum chemical analysis of the corrosion inhibition efficiency of quinoxalines |
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| Institution: | 1. University of Raparin, College of Science, Department of Physics, Sulaymaniyah, Iraq;2. Salahaddin University, Department of Physics, College of Education, Erbil, Iraq;1. Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran;2. Department of Chemistry, Quchan Branch, Islamic Azad University, Quchan, Iran;1. Department of Mathematics, College of Engineering and Technology, Srinivas University, Mangalore, 574146, India;2. Department of Mathematics, Bapuji Institute of Engineering & Technology, Davanagere, 577004, India;3. Department of Computer Science & Engineering, Bapuji Institute of Engineering & Technology, Davanagere, 577004, India;4. Department of Chemistry, College of Engineering and Technology, Srinivas University, Mangalore, 574146, India;1. Deputy for Research and Innovation Infrastructure, National Research and Innovation Agency, Jl. Babarsari Postal Code 6101 ykbb, Yogyakarta, 55281, Indonesia;2. Research Center for Mining Technology, National Research and Innovation Agency, Kawasan Sains Tanjung Bintang Jl. Sutami KM 15, Tanjung Bintang, Lampung Selatan, 35361, Indonesia |
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| Abstract: | A theoretical investigation of the corrosion inhibition effectiveness of 1-4-acetyl-2-(4-chlorophenyl) quinoxalin-1(4H)-yl] acetone (Q1), 2-(4-(2-ethoxy-2-oxoethyl)-2-p-tolylquinoxalin-1(4H)-yl) acetate (Q2) and 2-(4-methylphenyl)-1,4-dihydroquinoxaline (Q3) was evaluated by using quantum chemical parameters from density functional theory (DFT) with 6–311++ G (d, p) basis set at B3LYP level. Several quantum chemical parameters were determined to evaluate the array of selected molecules such as (ELUMO), energy gap (ΔE), (EHOMO), hardness, ionization potential, electronegativity, dipole moment (μ), the fraction of the electrons transferred from the inhibitor to the metal surface (ΔN), the softness (σ) and the total energy (TE). Theoretical data were found to confirm experimental results. By using these different quantitative chemical parameters to determine corrosion inhibition efficiency, we compare the results of the recent corrosion investigation of these inhibitors. |
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| Keywords: | Quinoxalines DFT Corrosion HOMO LUMO |
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