A b s t r a c t A r t i c l e I n f oThe adsorption mechanism and inhibition performance of two benzenthiol derivatives benzenthiol (BT) and 4-mehtyl-benzenthiol (4-M) and 4-isopropylbenzenthiol (4Iso) were investigated as corrosion inhibitors using semiempirical methods (AM1 and PM3) and ab-nitio (HF). The result showed that the theoretically calculated order was found to be in close agreement with the experimental order. The calculated quantum chemical parameters correlated to the inhibition efficiency are HOMO energy level (highest occupied molecular orbital energy), LUMO energy level (lowest unoccupied molecular orbital energy), the energy gap (ΔE), hardness (η), electrophilicity (ω).