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Physical Chemistry Research، جلد ۱۲، شماره ۱، صفحات ۲۰۵-۲۱۷
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عنوان انگلیسی Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
چکیده انگلیسی مقاله Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), softness (Ϭ), absolute electronegativity (χ), fractions for electron transferred (ΔN), the ionization potential (I), (TE) and total energy were calculated. The obtained results of all quinazoline derivatives (APQ,AAQ,andAYQ) show almost the same corrosion inhibition with excellent efficiency. Density function theory (DFT) was used to investigate the relationship between the molecular structures and inhibitory efficacies of three quinazoline derivatives. The results of the analysis and measurement of Egap values revealed that the compound AYQ had a modest Egap of 4.999 eV and that strong values of Egap suggest that it will be easier to remove one electron from the HOMO orbital and deposit it in the LUMO orbital
کلیدواژه‌های انگلیسی مقاله DFT,Quinazolinone derivatives,Corrosion inhibitor,Quantum Chemistry,Theoretical predictions
نویسندگان مقاله Oday H. R. Al-Jeilawi |
Department of Chemistry, College of Sciences, University of Baghdad, Baghdad, Iraq

Huda N. Al-Ani |
Department of Chemistry, College of Sciences, University of Baghdad, Baghdad, Iraq

Alaa Al-Zahra |
Department of Chemistry, College of Sciences, University of Baghdad, Baghdad, Iraq

Khitam T. A. Al-Sultani |
Department of Chemistry, College of Sciences, University of Baghdad, Baghdad, Iraq

نشانی اینترنتی https://www.physchemres.org/article_174341_66952946c44a4396524ac3b23607cbf3.pdf
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