Abstract
The present study was designed to determine the inhibition effect of 2-(1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl) acrylonitrile in 1M HNO3 using a combined experimental and theoretical approach. Mass loss techniques revealed that 2-(1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl) acrylonitrile inhibition efficiency is dependent on its concentration and temperature. It has been shown that the studied molecule inhibits copper corrosion by an adsorption behavior by donating and accepting electrons. Kinetic parameters have been determined and discussed. Quantum chemical parameters calculated by means of density functional theory (DFT) have shown that studied molecule reactivity is strongly related to the electronic properties, which could help to understand the molecule-metal interactions. The reactive sites have been determined by means of Fukui Functions and dual descriptor. Quantitative structure-property relationship (QSPR) model introduced in this study was used to find a set of quantum chemical parameters capable of correlating the experimental and theoretical data in order to design more suitable organic corrosion inhibitors. The theoretically obtained results were found to be consistent with the experimental data reported.
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