Research on Chemical Intermediates

, Volume 38, Issue 9, pp 2327–2334 | Cite as

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

  • A. Zarrouk
  • B. Hammouti
  • H. Zarrok
  • R. Salghi
  • M. Bouachrine
  • F. Bentiss
  • S. S. Al-Deyab
Article
First Online:
Received:
Accepted:

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.

Keywords

Copper Nitric acid Inhibitors Pyridazines DFT calculations 
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Notes

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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Copyright information

© Springer Science+Business Media B.V. 2012

Authors and Affiliations

  • A. Zarrouk
    • 1
  • B. Hammouti
    • 1
  • H. Zarrok
    • 2
  • R. Salghi
    • 3
  • M. Bouachrine
    • 4
  • F. Bentiss
    • 5
  • S. S. Al-Deyab
    • 6
  1. 1.LCAE-URAC18, Faculté des SciencesUniversité Mohammed IerOujdaMorocco
  2. 2.Laboratoire des Procèdes de SéparationUniversité Ibn TofailKenitraMorocco
  3. 3.Equipe de Génie de L’Environnement et de Biotechnologie, Ecole Nationale des Sciences AppliquéesUniversité Ibn ZohrAgadirMorocco
  4. 4.UMIM, Faculté Polydisciplinaire de TazaUniversité Sidi Mohamed Ben AbdellahTazaMorocco
  5. 5.Laboratoire de Chimie de Coordination et D’Analytique, Faculté des SciencesUniversité Chouaib DoukkaliEl JadidaMorocco
  6. 6.Petrochemical Research Chair, Chemistry Department, College of ScienceKing Saud UniversityRiyadhSaudi Arabia

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