Theoretical Approach to the Corrosion Inhibition Efficiency of Some Quinoxaline Derivatives of Steel in Acid Media Using The DFT Method
- Publication Type
- Original research
- Authors
- I. El Ouali
- A. Zarrouk
- M. Bouachrine
- B. Hammouti
- Y. Ramli
- E. M. Essassi
- I. Warad
- R. Salghi
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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.
Journal
- Title
- Research on Chemical Intermediates March 2013, Volume 39, Issue 3, pp 1125-1133
- Publisher
- --
- Publisher Country
- Palestine
- Publication Type
- Both (Printed and Online)
- Volume
- --
- Year
- 2013
- Pages
- --