Abstract
Interaction energies of benzenthiol and its derivatives on copper surface are calculated via cluster model by using DFT quantum mechanic calculations at B3LYP/LANL1MB level of theory. The interaction energy and many other calculated descriptors are subjected to regression analysis in order to derive a suitable quantitative structure-inhibition relationship model for the corrosion inhibition study of the inhibitors in sulfuric acid solution. It is shown that, a combination of the interaction energy (Eint) and a hydrogen depleted molecular graph descriptor (Bbehm) illustrate the corrosion inhibition of benzenethiol derivatives and more than 99% of inhibitions imposed can be well described.
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