Corrosion Inhibition Properties of Phenyl Phthalimide Derivatives against Carbon Steel in the Acidic Medium: DFT, MP2, and Monte Carlo Simulation Studies

[Image: see text] The effectiveness of phenyl phthalimide and its derivatives at preventing corrosion of carbon steel has been tested experimentally using gravimetric and electrochemical measurements. However, experimental studies have not thoroughly explained the structural patterns and coating mechanisms of phenyl phthalimide and its derivatives during corrosion inhibition. In this study, the density functional theory (DFT), ab initio MP2, and Monte Carlo simulation are applied to study phenyl phthalimide (PP) and its derivatives as corrosion inhibitors of carbon steel. The geometry, quantum parameters, and reactive site of the inhibitors were determined by DFT and ab initio MP2 methods. The real environment conditions of corrosion inhibition in the solution phase can be replicated by the Monte Carlo simulation. The corrosion inhibition efficiency of phthalimide derivatives is PP-OCH(3) > PP-CH(3) > PP-H > PP-Cl > PP-NO(2). The theoretical study is consistent with previously reported experimental results.