Corrosion Inhibition Activities of Acridine Derivatives on Aluminium Using Fukui Function and Molecular Dynamic

This study assesses the corrosion inhibition effectiveness of Acridine and its derivatives Acridine -ACD, Acridine-۲-Carboxylic Acid-ACA, Acridine-۲-Carbaldehyde-A۲C, and ۲-Ethyl –Acridine -۲EA on Al (۱۱۰) surfaces using quantum chemical analysis. Computational chemistry techniques were employed to calculate the binding energies of these inhibitors, which were found to be -۳۹.۹۱۸ kcal/mol for ACD, -۵۳.۰۴۲ kcal/mol for ACA, -۴۷.۰۰۱ kcal/mol for A۲C, and -۴۶.۳۱۹ kcal/mol for ۲EA. Besides binding energies, various Fukui functions and energy parameters were analysed, including EHOMO (The Highest Occupied Molecular Orbital Energy), ELUMO (The Lowest Unoccupied Molecular Orbital Energy), ΔE (Energy Gap), ΔNAl (Charge Transfer to the Aluminum Surface), ω (Stability Index), and ΔE_b-d (Binding Energy Difference). Among the tested inhibitors, ACA demonstrated the highest binding energy across all parameters, indicating the strongest interaction with the aluminum surface. The Fukui function study revealed that atoms C۱, C۱۳, N۶, and N۷ exhibited higher Fukui values for both Fukui (+) and Fukui (-), suggesting these atoms play a crucial role in the interaction with the aluminum surface. ACA's optimal electronic and binding properties enable it to form a robust protective layer on Al (۱۱۰), significantly enhancing corrosion resistance. In conclusion, ACA emerged as the most effective corrosion inhibitor among the Acridine derivatives studied, providing superior protection for Al (۱۱۰) surfaces.

کلیدواژه ها:

Acridine ، Corrossion ، Al(۱۱۰) ، Inhibitor ، Fukui ، Molecular dynamic