DFT and Monte Carlo Study of Chalcone Compounds as Corrosion Inhibitors: Influence of Various Substituents (R = Cl, Br, CH3, OCH3, NH2, OH, N(CH3)2, H, COOH)

This study explores the corrosion inhibition properties of ten chalcone derivatives (Ch1–Ch10) using advanced computational techniques. Density Functional Theory (DFT) calculations were conducted using the B3LYP functional with the 6–311 + G(d,p) basis set to evaluate the electronic properties of the molecules. In addition, Monte Carlo simulations were used to model the adsorption behavior of the chalcone derivatives on Fe (110) and Cu (111) surfaces. Among the derivatives, Ch1 displayed the largest HOMO-LUMO energy gap (3.066 eV) and the highest hardness (1.553 eV), indicating significant molecular stability and low chemical reactivity. Its optical properties, including a refractive index of 2.0388 and a dielectric constant of 4.1568, suggested low polarizability. However, despite these stable and inert characteristics, Ch1 showed limited potential as a corrosion inhibitor. In contrast, Ch7 and Ch10 exhibited the strongest adsorption interactions in the Monte Carlo simulations, suggesting that these compounds have the greatest potential as effective corrosion inhibitors on both Fe (110) and Cu (111) surfaces.