In-silico approach to understand the inhibition of corrosion by some potent triazole derivatives of pyrimidine for steel

Abstract

Density functional theory (DFT) with B3LYP functional and 6-31G* basis set was performed on ten triazole derivatives of pyrimidine used as corrosion inhibitors for steel in 1.0 M HCl solution which led to the optimization of their structures, generation of electronic and other important Quantum chemical descriptors using spartan’14 Software. The computations were carried out in non-protonated and protonated forms. The obtained results show a good correlation between the chemical structures of the inhibitors and their experimental inhibition efficiencies (%IEs). The ranking of these efficiencies (%IEs) nicely matched with the order of a good number of the generated descriptors but with a varying degree of correlation as the majority of the descriptors indicates that I-4 is the best inhibitor among the data set. Molecular dynamic simulations were further carried out on the studied inhibitors with Fe (110) surface using Material Studio 8.0. The obtained results of MD simulations suggest that the interaction was as a result of the chemical adsorption on the steel surface since the binding energy is > 100 kcal mol−1 for all the inhibitors and the best adsorption energy was found to be − 333.783 kcal mol−1 (I-4). This observation is in good agreement with the DFT results and the experimental findings.