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Quantum chemical study of some triazoles as inhibitors of corrosion of copper in acid media

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Abstract

The efficiency of 1H-1,2,4-triazol-3-amine (Tz1), 4-amino-3-hydrazino-4H-1,2,4-triazole-3-thiol (Tz2), and 1H-1,2,4-triazole-3,5-diamine (Tz3) as inhibitors of corrosion of copper in nitric acid was investigated by use of density functional theory (DFT). Quantum chemical data, for example energy of the highest occupied molecular orbital (E HOMO), energy of the lowest unoccupied molecular orbital (E LUMO), energy gap (ΔE), dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), fraction of electrons transferred from the inhibitor molecules to the metallic atom (ΔN), and total energy (TE), were calculated. All calculations were performed by use of DFT with Gaussian 03W software. A good correlation was found between theoretical data and experimental results.

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Acknowledgments

Two of the authors (Professor S.S. Deyab and Professor B. Hammouti) extend their appreciation to the Deanship of Scientific Research at King Saud University for funding the work through the research group project.

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Authors and Affiliations

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

    A. Zarrouk, B. Hammouti & N. Benchat

  2. Equipe de Génie de l’Environnement et Biotechnologie, ENSA, Université Ibn Zohr, BP1136, Agadir, Morocco

    R. Salghi

  3. Laboratoire des procèdes de séparation, Faculté des Sciences, Université Ibn Tofail, Kénitra, Morocco

    H. Zarrok

  4. Laboratory of Electrochemistry, Corrosion and Environment, Faculty of Science, B.P. 133, 14000, Kénitra, Morocco

    R. Touir

  5. Laboratoire de Chimie de Coordination et d’Analytique, Faculté des Sciences, Université Chouaib Doukkali, B.P. 20, M-24000, El Jadida, Morocco

    F. Bentiss

  6. Laboratoire de Chimie Théorique, Faculté des Sciences, Université Mohammed V, Rabat, Morocco

    H. Abou El Makarim

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

    I. Warad

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  1. A. Zarrouk
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Zarrouk, A., Zarrok, H., Salghi, R. et al. Quantum chemical study of some triazoles as inhibitors of corrosion of copper in acid media. Res Chem Intermed 39, 1279–1289 (2013). https://doi.org/10.1007/s11164-012-0684-9

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