Effects of substituent position on corrosion inhibition of benzenethiols by Monte Carlo simulations and quantum chemical calculation

The utilization of inhibitors to protect copper against corrosion is based on the ability ofchemical compounds to reduce or to completely suppress the rate of corrosion processes [1].Effective inhibitors are heterocyclic compounds that have π bonds, heteroatom phosphorus,sulfur, oxygen and nitrogen. The compounds containing both nitrogen and sulfur can provideexcellent inhibition, compared with compounds containing only nitrogen or sulfur [2]. Theinhibiting action of benzenethiol (BT) and its derivatives have been widely studied andconfirmed that the protection afforded by the different substituted BT molecules is stronglyinfluenced by the type and the position of the functional groups on the benzene ring [3]. Theaim of the present work is to study the influence of Substituent Position on self-assembledbenzenethiols (BT) on the corrosion inhibition of Cu using Monte Carlo simulations andquantum chemical calculation.