DFT method

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Quantum Chemical Study of Some Triazoles as Inhibitors of Corrosion of Copper in Acid Media

Journal Title, Volume, Page: 
Research on Chemical Intermediates March 2013, Volume 39, Issue 3, pp 1279-1289
Year of Publication: 
2013
Authors: 
A. Zarrouk
LCAE-URAC18, Faculté des Sciences, Université Mohammed 1er, Oujda, Morocco
H. Zarrok
Laboratoire des procèdes de séparation, Faculté des Sciences, Université Ibn Tofail, Kénitra, Morocco
R. Salghi
Equipe de Génie de l’Environnement et Biotechnologie, ENSA, Université Ibn Zohr, BP1136, Agadir, Morocco
B. Hammouti
LCAE-URAC18, Faculté des Sciences, Université Mohammed 1er, Oujda, Morocco
R. Touir
Laboratory of Electrochemistry, Corrosion and Environment, Faculty of Science, B.P. 133, 14000, Kénitra, Morocco
I. Warad
Department of Chemistry, College of Science, King Saud University, B.O. 2455, Riaydh, 11451, Saudi Arabia
Current Affiliation: 
Department of Chemistry, Faculty of Science, An-Najah National University, Nablus, Palestine
F. Bentiss
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.
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Theoretical Approach to the Corrosion Inhibition Efficiency of Some Quinoxaline Derivatives of Steel in Acid Media Using The DFT Method

Journal Title, Volume, Page: 
Research on Chemical Intermediates March 2013, Volume 39, Issue 3, pp 1125-1133
Year of Publication: 
2013
Authors: 
I. El Ouali
LCAE-URAC18, Faculté des Sciences, Université Mohammed 1er, Oujda, Morocco
A. Zarrouk
LCAE-URAC18, Faculté des Sciences, Université Mohammed 1er, Oujda, Morocco
M. Bouachrine
UMIM, Faculté Polydisciplinaire de Taza, Université Sidi Mohamed Ben Abdellah, Taza, Morocco
B. Hammouti
LCAE-URAC18, Faculté des Sciences, Université Mohammed 1er, Oujda, Morocco
Y. Ramli
Laboratoire de Chimie Organique Hétérocyclique, URAC 21, Université Mohammed V-Agdal, Rabat, Morocco
E. M. Essassi
Laboratoire de Chimie Organique Hétérocyclique, URAC 21, Université Mohammed V-Agdal, Rabat, Morocco
I. Warad
Department of Chemistry–College of Science, King Saud University, B.O. 2455, Riaydh, 11451, Saudi Arabia
Current Affiliation: 
Department of Chemistry, Faculty of Science, An-Najah National University, Nablus, Palestine
R. Salghi
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.
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