“…Theoretical studies are as critical as experimental ones in testing corrosion inhibition in a molecule. The use of quantum chemical calculations can predict the adsorption site during the corrosion inhibition process. , Quantum chemical calculations can provide answers to questions about experimental findings based on the interactions of organic inhibitors with metal surfaces. , The approaches of density functional theory, , ab initio, , and molecular dynamic simulation − can provide a thorough explanation of each inhibitor’s performance in relation to its orientation and structure, as well as the process by which an inhibitor adheres to metal surfaces. Hadisaputra et al used density functional theory (DFT) at different theoretical levels, ab initio, and Monte Carlo simulation to predict caffeine and hydrocoumarin derivatives’ copper corrosion inhibition performance. , Donor- and electron-withdrawing groups, as well as the orientation of the molecule, all affect how strongly organic corrosion inhibitors interact with the surface of metals. − In this study, the effects of quantum parameters and the molecule’s adsorption process on the corrosion inhibition of phenyl phthalimide derivatives on metal surfaces are tested.…”