Potential Corrosion Inhibition Properties of Flavone Derivatives on the Cu(111) Surface: A Combined DFT and Monte Carlo Simulation Study

Since corrosion causes significant harm to the environment and economy, sustainable corrosion inhibitors are essential. This study set out to examine Anti-corrosion ability of a number of closely related polycyclic compounds of flavone derivatives, namely 5,7-dimethoxyflavone (1), 4 ',5,7-trimethoxyflavone (2), 3 ',4 ',5 '-trimethoxyflavone (3), 5-hydroxy-3,3 ',4 ',7-tetramethoxyflavone (4), tangeretin (5), 3,3 ',4 ',5,6,7,8-heptamethoxyflavone (6), 3 ',5,7-trihydroxy-4 ',5 ',6-trimethoxyflavone (7) and 3 ',4 ',5,7-tetrahydroxy-3,6,8-trimethoxyflavone (8), using the DFT/B3LYP/6-311 + + G(d, p) basis set. Monte Carlo simulations were used to reveal the adsorption of the investigated compounds on the Cu(111) surface. The results showed that all compounds exhibited excellent or good molecule-to-metal electron charge transfer, with compounds 6 and 8 performing the best, followed by compounds 2, 4, 5, and 7. According to the simulations, compound 6 and compound 7 exhibited the lowest adsorption energy, which can likely be attributed to the significant role of the methoxy and hydroxy substituents on both benzene rings. This analysis indicates that compounds 6 and 7 are the most promising candidates for preventing corrosion on copper.