International Journal of Scientific Engineering and Technology Research, 2018
The efficiency of some thio compounds as corrosion inhibitors of mild steel in 1M HCl was invest... more The efficiency of some thio compounds as corrosion inhibitors of mild steel in 1M HCl was investigated using quantum chemical calculation. A correlation between corrosion inhibition efficiencies and electronic structural properties was established. Quantum chemical parameters such as energy of highest occupied molecular orbital (HOMO), energy of lowest unoccupied molecular orbital (LUMO) and dipole moment (μ) were calculated using the AM1, PM3, PM6 and MNDO semi- empirical SCF molecular orbital methods. QSAR approach was used to calculate the inhibition efficiency from quantum chemical calculation. Results showed the QSAR relationship generated from PM6 was the best among the other semi-empirical equations with R2 = 0.918.
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Papers by Waleed Ahmouda
quantum chemical calculation. A correlation between corrosion inhibition efficiencies and electronic structural properties was
established. Quantum chemical parameters such as energy of highest occupied molecular orbital (HOMO), energy of lowest
unoccupied molecular orbital (LUMO) and dipole moment (μ) were calculated using the AM1, PM3, PM6 and MNDO semi-
empirical SCF molecular orbital methods. QSAR approach was used to calculate the inhibition efficiency from quantum
chemical calculation. Results showed the QSAR relationship generated from PM6 was the best among the other semi-empirical
equations with R2
= 0.918.