Abstract                 Volume:3  Issue-1  Year-2016          Original Research Articles

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Theoretical Evaluation of Corrosion Inhibition Performance of Some Benzenthiol Derivatives for Copper in Acid Media
M. Thyab K. Al-Baalawi1* and M. K. Muhammed2
Marine Chemistry Department, Marine Science Center, University of Basra, Iraq
Ministry of Environment, Department of Protection and Improvement of Environment, Northern Region, Kirkuk, Iraq
*Corresponding author

The adsorption mechanism and inhibition performance of two benzenthiol derivatives benzenthiol (BT) and 4-mehtyl-benzenthiol (4-M) and 4-isopropylbenzenthiol (4Iso) were investigated as corrosion inhibitors using semiempirical methods (AM1 and PM3) and ab-nitio (HF). The result showed that the theoretically calculated order was found to be in close agreement with the experimental order. The calculated quantum chemical parameters correlated to the inhibition efficiency are HOMO energy level (highest occupied molecular orbital energy), LUMO energy level (lowest unoccupied molecular orbital energy), the energy gap (ΔE), hardness (η), electrophilicity (ω).

Keywords: Adsorption Benzenthiol Copper HOMO energy Inhibitor group LUMO energy
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How to cite this article:

Al-Baalawi, M. T. K., Muhammed, M.K., 2016. Theoretical evaluation of corrosion inhibition performance of some benzenthiol derivatives for copper in acid media.Int.J.Curr.Res.Biosci.Plantbiol. 3(1): 53-57. doi: http://dx.doi.org/10.20546/ijcrbp.2016.301.006
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