Research on Chemical Intermediates

, Volume 39, Issue 3, pp 1279–1289 | Cite as

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

  • A. Zarrouk
  • H. Zarrok
  • R. Salghi
  • B. Hammouti
  • R. Touir
  • I. Warad
  • F. Bentiss
  • H. Abou El Makarim
  • N. Benchat
Article

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 (EHOMO), energy of the lowest unoccupied molecular orbital (ELUMO), 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.

Keywords

Copper Nitric acid Triazoles Quantum chemical DFT method 

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Copyright information

© Springer Science+Business Media B.V. 2012

Authors and Affiliations

  • A. Zarrouk
    • 1
  • H. Zarrok
    • 3
  • R. Salghi
    • 2
  • B. Hammouti
    • 1
  • R. Touir
    • 4
  • I. Warad
    • 7
  • F. Bentiss
    • 5
  • H. Abou El Makarim
    • 6
  • N. Benchat
    • 1
  1. 1.LCAE-URAC18, Faculté des SciencesUniversité Mohammed 1erOujdaMorocco
  2. 2.Equipe de Génie de l’Environnement et Biotechnologie, ENSAUniversité Ibn ZohrAgadirMorocco
  3. 3.Laboratoire des procèdes de séparation, Faculté des SciencesUniversité Ibn TofailKénitraMorocco
  4. 4.Laboratory of Electrochemistry, Corrosion and Environment, Faculty of ScienceKénitraMorocco
  5. 5.Laboratoire de Chimie de Coordination et d’Analytique, Faculté des SciencesUniversité Chouaib DoukkaliEl JadidaMorocco
  6. 6.Laboratoire de Chimie Théorique, Faculté des SciencesUniversité Mohammed VRabatMorocco
  7. 7.Department of Chemistry, College of ScienceKing Saud UniversityRiaydhSaudi Arabia

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