Zarrok, H. and Zarrouk, A. and Salghi, R. and Oudda, H. and Hammouti, B. and Assouag, M. and Taleb, M. and Ebn Touhami, M. and Bouachrine, M. and Boukhris, S. (2012) Gravimetric and quantum chemical studies of 1-4-acetyl-2-(4-chlorophenyl)quinoxalin-1(4H)-yl acetone as corrosion inhibitor for carbon steel in hydrochloric acid solution. Journal of Chemical and Pharmaceutical Research, 4 (12). pp. 5056-5066.

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Abstract

1-4-acetyl-2-(4-chlorophenyl)quinoxalin-1(4H)-yl acetone (Q2) was examined as a corrosion inhibitor for carbon steel in 1. 0 M HCl by using weight loss measurements and the quantum chemical studies using density functional theory (DFT) methods. The percentage inhibition efficiency (η), was found to increase with increase of the inhibitor concentration due to the adsorption of the inhibitor molecules on the metal surface. In addition it was established the adsorption follows Langmuir adsorption isotherm. Moreover some thermodynamic data were calculated and discussed. Quantum chemical parameters such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE) and dipole moment (μ), the softness (σ), the fraction of the electrons transferred from the inhibitor to the metal surface (ΔN) and the total energy (TE) have been calculated for this compound. It was found that theoretical data support the experimental results.

Item Type: Article
Uncontrolled Keywords: Corrosion inhibition; Density functional theory methods; DFT; HCL; Highest occupied molecular orbital; Langmuir adsorption isotherms; Lowest unoccupied molecular orbital; Weight loss, Acetone; Adsorption; Carbon steel; Corrosion; Quantum chemistry, Corrosion inhibitors, 1 4 acetyl 2 (4 chlorophenyl)quinoxalin 1(4h) ylacetone; acetone; carbon; hydrochloric acid; steel; unclassified drug, adsorption kinetics; article; chemical analysis; chemical structure; concentration (parameters); corrosion; density functional theory; enthalpy; entropy; geometry; gravimetry; inhibition kinetics; isotherm; quantum chemistry; surface property; temperature sensitivity; thermodynamics
Subjects: Pharmacology, Toxicology and Pharmaceutics
Divisions: SCIENTIFIC PRODUCTION > Pharmacology, Toxicology and Pharmaceutics
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:49
URI: http://eprints.umi.ac.ma/id/eprint/4404

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