|
|||||
|
|
Quantum chemical study of some triazoles as inhibitors of corrosion of copper in acid media |
|
| Authors: | A Zarrouk H Zarrok R Salghi B Hammouti R Touir I Warad F Bentiss H Abou El Makarim N Benchat |
| Institution: | 1. LCAE-URAC18, Faculté des Sciences, Université Mohammed 1er, Oujda, Morocco 3. Laboratoire des procèdes de séparation, Faculté des Sciences, Université Ibn Tofail, Kénitra, Morocco 2. Equipe de Génie de l’Environnement et Biotechnologie, ENSA, Université Ibn Zohr, BP1136, Agadir, Morocco 4. Laboratory of Electrochemistry, Corrosion and Environment, Faculty of Science, B.P. 133, 14000, Kénitra, Morocco 7. Department of Chemistry, College of Science, King Saud University, B.O. 2455, Riaydh, 11451, Saudi Arabia 5. Laboratoire de Chimie de Coordination et d’Analytique, Faculté des Sciences, Université Chouaib Doukkali, B.P. 20, M-24000, El Jadida, Morocco 6. Laboratoire de Chimie Théorique, Faculté des Sciences, Université Mohammed V, Rabat, Morocco |
| 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. |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ | |