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

作者：Mousavi Mehdi^*; Baghgoli Tayebeh

来源：Corrosion Science, 2016, 105: 170-176.

DOI：10.1016/j.corsci.2016.01.014

• Copper
• Modeling studies
• Cluster model
• Corrosion inhibition

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.

• 出版日期2016-4