Laboratoire de Chimie de Coordination et d’Analytique, Faculté des Sciences, Université Chouaib Doukkali, B.P. 20, M-24000, El Jadida, Morocco
H. Abou El Makarim
Laboratoire de Chimie Théorique, Faculté des Sciences, Université Mohammed V, Rabat, Morocco
N. Benchat
LCAE-URAC18, Faculté des Sciences, Université Mohammed 1er, Oujda, Morocco
Preferred Abstract (Original):
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.