Theoretical study of 3-(4-hydroxyphenyl)-1-(4-nitrophenyl) prop-2-en-1-one and 3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one as corrosion inhibitors on mild steel

Abstract

Corrosion inhibition efficiency of 3-(4-hydroxyphenyl)-1-(4-nitrophenyl) prop-2-en-1-one and 3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one on mild steel was studied through the evaluation of their quantum chemical parameters and simulation molecular dynamics methods. Quantum chemical calculations were used to provide molecular explanations for the inhibitive effects of the inhibitor molecules. Results revealed that the parameters associated with the electronic structures of the inhibitor molecules confirmed their inhibitory potential through highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energy gap (ΔE), dipole moment, electronegativity (χ), global hardness (ղ) and fraction of electron transfer (ΔN) from the inhibitor molecule to the iron metallic atom. In addition, the local reactivity has been analyzed through the Fukui function and condensed softness indices and has been found to be located on the molecule’s heteroatoms (oxygen and nitrogen). The molecular dynamic simulation result showed that the adsorption energy is low, negative and within the threshold of physical adsorption mechanism.