Title : Corrosion inhibition activities of acridine derivatives on aluminium using fukui function and molecular dynamic
Abstract:
This study assesses the corrosion inhibition effectiveness of Acridine and its derivatives Acridine - ACD, Acridine-2-Carboxylic Acid-ACA, Acridine-2-Carbaldehyde-A2C, and 2-Ethyl –Acridine -2EA on Al(110) surfaces using quantum chemical analysis. Computational chemistry techniques were employed to calculate the binding energies of these inhibitors, which were found to be -39.918 kcal/mol for ACD, - 53.042 kcal/mol for ACA, -47.001 kcal/mol for A2C, and -46.319 kcal/mol for 2EA. In addition to binding energies, various Fukui functions and energy parameters were analyzed, including EHOMO (Highest Occupied Molecular Orbital Energy), ELUMO (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 C1, C13, N6, and N7 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(110), significantly enhancing corrosion resistance.In conclusion, ACA emerged as the most effective corrosion inhibitor among the Acridine derivatives studied, providing superior protection for Al(110) surfaces
