Theoretical studies on the efficiencies of some thio compounds as corrosion inhibitors of mild steel in HCl using PM6
Abstract
Quantum chemical calculations were performed on 19 thio compounds using semi-empirical method PM6 within program package of Material Studio 5.5. The effect of molecular structure on the corrosion inhibition efficiency was investigated using the quantum chemical calculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, (LUMO – HOMO) energy gap, dipole moment (λ) and fraction of electron transfer (∆N) were calculated and discussed.
Keywords:
PM6, Corrosion Inhibition, Quantum Chemical Parameter
How to Cite
Waleed Ahmoda, & Allam Musbah Al Allam. (2024). Theoretical studies on the efficiencies of some thio compounds as corrosion inhibitors of mild steel in HCl using PM6. Bani Waleed University Journal of Humanities and Applied Sciences, 7(5), 139-146. https://doi.org/10.58916/jhas.v7i6.584
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