Quantum chemical studies on corrosion inhibition for series of thio compounds on mild steel in hydrochloric acid

Quantum chemical calculations were performed on ten thio compounds using semi-empirical method PM3 within program package of Material Studio 5.5. The effect of molecular structure on the corrosion inhibition efficiency was investigated using the quantum chemical calculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, (LUMO–HOMO) energy gap, dipole moment (λ) and fraction of electron transfer (ΔN) were calculated and discussed. A relationship between the corrosion inhibition efficiency and several quantum parameters was established with coefficient correlation (R²) of 0.8894.