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Theoretical study using DFT calculations on inhibitory action of four pyridazines on corrosion of copper in nitric acid

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Abstract

In this part 3, The inhibitive effect of four substituted pyridazines, 5-[hydroxy(phenyl)methyl]-6-methylpyridazin-3(2H)-one (P1), 4-(2-chlorobenzyl)-6-hydrazino-3-methyl-1,6-dihydro pyridazine (P2), 5-(2,6-dichlorobenzyl)-6-methylpyridazin-3(2H)-one (P3) and 5-[(2-chlorophenyl) (hydroxy)methyl]-6-methyl pyridazin-3(2H)-one (P4) against the copper corrosion in nitric acid solution is investigated using density functional approach B3LYP/6-31G* calculations. Results obtained by weight loss and polarization measurements in part 1 show that P1, P3, and P4 are the best inhibitors. The kinetic and adsorption parameters obtained in part 2 indicated that pyridazine acted preferentially by physical adsorption. The calculated quantum chemical parameters are the highest occupied molecular orbital, the lowest unoccupied molecular orbital, the separation energy, dipole moment, electronegativity, electron affinity, global hardness, softness, ionization potential, the fraction of electrons transferred, and the total energy. The obtained data are discussed according to the inhibition efficiencies obtained.

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Acknowledgment

Two of the authors (Prof S. S. Deyab and Prof 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 Ier, B.P. 717, 60000, Oujda, Morocco

    A. Zarrouk & B. Hammouti

  2. Laboratoire des Procèdes de Séparation, Université Ibn Tofail, B.P. 133, 14000, Kenitra, Morocco

    H. Zarrok

  3. Equipe de Génie de L’Environnement et de Biotechnologie, Ecole Nationale des Sciences Appliquées, Université Ibn Zohr, B.P. 1136, Agadir, Morocco

    R. Salghi

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

    M. Bouachrine

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

    F. Bentiss

  6. Petrochemical Research Chair, Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia

    S. S. Al-Deyab

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  1. A. Zarrouk
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  2. B. Hammouti
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  3. H. Zarrok
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  5. M. Bouachrine
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  7. S. S. Al-Deyab
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Correspondence to A. Zarrouk.

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Zarrouk, A., Hammouti, B., Zarrok, H. et al. Theoretical study using DFT calculations on inhibitory action of four pyridazines on corrosion of copper in nitric acid. Res Chem Intermed 38, 2327–2334 (2012). https://doi.org/10.1007/s11164-012-0548-3

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  • DOI: https://doi.org/10.1007/s11164-012-0548-3

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