Correlation of Electronic Structure of Some Nitrogen Sulfur Derivatives with Corrosion Inhibition Performance

In this paper a correlation between performance of corrosion inhibitors and quantum chemical, thermodynamic parameters has been made. The Quantum chemical calculations were done using semi-empirical method (PM3). The Inhibition efficiency (IE) is predicted for some Nitrogen Sulfur compounds. The electronic parameters entering our model are the energy of the highest occupied molecular orbital EHOMO, the lowest unoccupied molecular orbital ELUMO and the dipole moment. All of these parameters relate to IE, so their cumulative index is correlated with IE obtained from experiments. Our method predicts IE of selected compounds with good accuracy. This approach can be useful in design and analysis of high performance inhibitors.