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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.