Correlating electronic structure with corrosion inhibition potentiality of some bis-benzimidazole derivatives for mild steel in hydrochloric acid: Combined experimental and theoretical studies

Four different bis-benzimidazole (BBI) derivatives, tested as potential corrosion inhibitors for mild steel in 1 M HCl, have revealed good inhibition efficiency for long period of exposure. Inhibitors impart high resistance towards charge transfer across metal-electrolyte interface and behave broadly as mixed type. DFT calculations are used to correlate inhibition potentiality with intrinsic molecular parameters. From the optimized geometry of BBI derivatives, electron distribution in HOMO and LUMO and Fukui indices of each atom, possible modes of interaction of BBI derivatives with mild steel surface have been predicted. Energy corresponding to inhibitor-metal surface interaction is evaluated following molecular dynamics simulation.