Corrosion inhibition efficiency of quinoxalines based on electronic structure and quantum computational analysis

Abstract

Based on the quantum chemical parameters obtained from density functional theory (DFT) with 6-311++ G (d, p) basis set at B3LYP level, a theoretical study of the corrosion inhibition effectiveness of 1-[4-acetyl-2-(4-chlorophenyl) quinoxalin-1(4H)-yl] acetone (A), 2-(4-(2-ethoxy-2-oxoethyl)-2-p-tolylquinoxalin-1(4H)-yl) acetate (B) and 2-(4-methylphenyl)-1,4-dihydroquinoxaline (C) were evaluated. A number of quantum chemical parameters were determined to assess the array of molecules selected, including lowest unoccupied molecular orbital energy, highest occupied molecular orbital energy, hardness, ionization potential, the electronegativity, dipole moment, the fraction of electrons transferred to the metal surface, total energy and softness. Experiments were found to be in agreement with theoretical data.