A Comprehensive Computational Study of N-Phenylacetamide Derivatives as Corrosion Inhibitors for Copper: Insights from DFT and Molecular Dynamics

Using density functional theory (DFT) and molecular dynamics simulations, we made predictions on the corrosion inhibition performance of N-phenylacetamide (PAA), N-(4-hydroxyphenyl) acetamide (HPAA), N-(4-methoxyphenyl) acetamide (MPAA), and N-(4-bromophenyl) acetamide (BPAA) for the metal copper (Cu). Initially, quantum chemical calculations were used to determine critical parameters, such as the energy of the most occupied molecular orbital (EHOMO), the energy of the least occupied molecular orbital (ELUMO), the energy gap (ΔE) between ELUMO and EHOMO, chemical hardness, softness, electronegativity, overall electrophilicity. These quantum parameters were calculated and analyzed using the B3LYP/6-31G (d, p), B3LYP/6–31 + G (d, p), and B3LYP/6–31 + + G (d, p) methods. Next, we calculated the adsorption energies on the Cu (111) surface. The theoretical data obtained by the DFT method showed excellent agreement with the results of molecular dynamics simulations.