Computational Evaluation of N-Thiazolyl-2-Cyanoacetamide Derivatives on Corrosion Inhibition of Aluminum

Abstract

Molecular dynamics (MD) simulation and density functional theory (DFT) methods were applied to the N_thiazolyl_2_cyanoacetamide derivatives (N_(4_phenylthiazol_2_yl) _2_phenylazo_2_cyano_ acetamide (a), N_(4_phenylthiazol_2_yl) _2_(p_tolylazo)_2_ cyanoacetamide (b) and N_(4_phenylthiazol_2_yl)_2_(p_methoxyphe_nylazo)_2_ cyanoacetamide (c)) as corrosion inhibitors of aluminum in aqueous phase. Experimental results have shown that the corrosion resistance follows the order: compound (c) > compound (b) > compound (a). Quantum chemical parameters such as hardness, electrophilicity, polarizability, EHOMO, electronegativity, the total amount of electronic charge transferred, total negative charges on the whole of the molecule, surface area and Fukui index have been calculated. The results of quantum chemical confirm that compound (c) is a best inhibitor. Molecular dynamics simulation results showed that compound (c) has the higher negative interaction energy as compared to other inhibitors. Results of DFT and MD simulations calculations confirm that compound (c) has more inhibition efficiency than other inhibitors, which is in good agreement with the experimentally determined inhibition efficiency data reported.