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.
Equipe de Génie de l’Environnement et Biotechnologie, ENSA, Université Ibn Zohr, BP 1136, Agadir, Morocco
Preferred Abstract (Original):
Corrosion inhibition efficiencies of 1,4-dihydroquinoxaline-2,3-dione (Q1) and 2-phenylthieno[2,3-b]quinoxaline (Q2) as corrosion inhibitors against the corrosion of steel surface in hydrochloric acid is studied by means of density functional approach B3LYP/6-31G calculations. Quantum chemical parameters such as highest occupied molecular orbital energy (E HOMO), lowest unoccupied molecular orbital energy (E LUMO), energy gap (ΔE), dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), the fraction of electrons transferred (∆N), the global electrophilicity ω, and the total energy were calculated. All calculations have been performed by considering density functional theory using the GAUSSIAN03W suite of programs.