Monte Carlo and DFT calculations on the corrosion inhibition efficiency of some benzimide molecules

Calculations using density functional theory (DFT) and Monte Carlo methods were performed on 2-methylbenzimidazole, 2-mercaptobenzimidazole, 2-aminobenzimidazole, benzotriazole, benzimidazole to determine their corrosion inhibition efficiency. The molecular structure was optimized geometrically DFT calculations at the B3LYP/6– 311 G++(d,p) b2plypd3/aug-cc-pvdz basis set level in protonated non-protonated species gas water. In this study, HOMO, LUMO, bandgap, ionization energy, electronegativity, hardness, softness, electrophilicity nucleophilicity, electron transfer, back donation energy condensed Fukui indices are used assess a molecule's local reactivity. Theoretical investigations can precisely establish geometrical dimensions of molecule correctly explain quantum properties inhibitors. mechanism interaction between inhibitors metal surfaces specified is studied dynamics. groups absorbed linearly surfaces, with characteristics determined an ab initio technique. Importantly, findings conceptual model consistent efficiency earlier experimental investigations.