Quantum chemical studies on the inhibition efficiencies of some piperazine derivatives for the corrosion of steel in acidic medium

Bereket G., Ogretir C., Ozsahin C.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.663, pp.39-46, 2003 (SCI-Expanded) identifier identifier


Computational calculations on some piperazine derivatives those behave as corrosion inhibitor for steel in presence of KI in sulphuric acid of different normality in gas and aqueous phases using semi-empirical methods (i.e. MINDO/3, MNDO, PM3 and AM 1) were carried out to search possible correlation between corrosion rates and geometric structures, charges on nitrogen atoms, highest occupied molecular energy level (E-HOMO), lowest unoccupied molecular energy level (E-LUMO), the differences between highest occupied molecular orbital energies and lowest unoccupied molecular orbital energies (E-HOMO - E-LUMO) were carried out. The obtained correlations were satisfactory. (C) 2003 Elsevier B.V. All rights reserved.