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Theoretical approach to the corrosion inhibition efficiency of some quinoxaline derivatives of steel in acid media using the DFT method

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Abstract

Corrosion inhibition efficiencies of 1,4-dihydroquinoxaline-2,3-dione (Q1) and 2-phenylthieno[2,3-b]quinoxaline (Q2) as corrosion inhibitors against the corrosion of steel surface in hydrochloric acid is studied by means of density functional approach B3LYP/6-31G calculations. Quantum chemical parameters such as highest occupied molecular orbital energy (E HOMO), lowest unoccupied molecular orbital energy (E LUMO), energy gap (ΔE), dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), the fraction of electrons transferred (∆N), the global electrophilicity ω, and the total energy were calculated. All calculations have been performed by considering density functional theory using the GAUSSIAN03W suite of programs.

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Authors and Affiliations

  1. LCAE-URAC18, Faculté des Sciences, Université Mohammed 1er, Oujda, Morocco

    A. Zarrouk, I. El Ouali, B. Hammouti & A. Aouniti

  2. UMIM, Faculté Polydisciplinaire de Taza, Université Sidi Mohamed Ben Abdellah, Taza, Morocco

    M. Bouachrine

  3. Laboratoire de Chimie Organique Hétérocyclique, URAC 21, Université Mohammed V-Agdal, Rabat, Morocco

    Y. Ramli & E. M. Essassi

  4. Laboratoire Nationale de Contrôle des Médicaments, BP 6206, Rabat, Morocco

    Y. Ramli

  5. Department of Chemistry–College of Science, King Saud University, B.O. 2455, Riaydh, 11451, Saudi Arabia

    I. Warad

  6. Equipe de Génie de l’Environnement et Biotechnologie, ENSA, Université Ibn Zohr, BP 1136, Agadir, Morocco

    R. Salghi

  7. Morocco et Institute of Nanomatrials and Nanotechnology, MAScIR, Rabat, Morocco

    Y. Ramli & E. M. Essassi

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  1. A. Zarrouk
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Zarrouk, A., El Ouali, I., Bouachrine, M. et al. Theoretical approach to the corrosion inhibition efficiency of some quinoxaline derivatives of steel in acid media using the DFT method. Res Chem Intermed 39, 1125–1133 (2013). https://doi.org/10.1007/s11164-012-0671-1

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