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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and
Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4-
((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4-
bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum
chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and
ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)],
electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut
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