Semiempirical Theoretical Studies of 1,3-Benzodioxole Derivatives as Corrosion Inhibitors

Abstract

The efficiency of 1,3-benzodioxole derivatives as corrosion inhibitors is theoretically studied using quantum chemical calculation and Quantitative Structure Activity Relationship (QSAR). Different semiempirical methods (AM1, PM3, MNDO, MINDO/3, and INDO) are applied in order to determine the relationship between molecular structure and their corrosion protection efficiencies. Different quantum parameters are obtained as the energy of highest occupied molecular orbitalEHOMO, the energy of the lowest unoccupied molecular orbitalELUMO, energy gapΔEg, dipole momentμ, and Mulliken charge on the atom. QSAR approach is applied to elucidate some important parameters as the hydrophobicity (Log P), surface area (S.A), polarization(P), and hydration energy (EHyd).