Application of interaction energy in quantitative structure-inhibition relationship study of some benzenethiol derivatives on copper corrosion

Interaction energies of benzenthiol and its derivatives on copper surface are calculated via cluster model by using DFT quantum mechanic calculations at B3LYP/LANL1 MB 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 (E-int) and a hydrogen depleted molecular graph descriptor (B-behm) illustrate the corrosion inhibition of benzenethiol derivatives and more than 99% of inhibitions imposed can be well described. (C) 2016 Published by Elsevier Ltd.