Quantum chemical study on some substituted thiourea as corrosion inhibition for aluminum

Abstract EN

The present work involved use the computational molecular modeling that it dependent on the semi-empirical methods such as MINDO / 3, MNDO, AM1 and PM3 to study the quantum chemical for some substituted theorem that it used as corrosion inhibitor for aluminum in nitric acid were carried out in gaseous and aqueous phase.

The possible correlations between experimentally obtained efficiencies and calculated highest occupied molecular orbital energy level (EHOMO), lowest unoccupied molecular energy level (ELUMO) and the difference between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were studied.

Correlation between inhibition efficiencies and charges on nitrogen and sulfur atoms were also investigated.

Regression analysis was fulfilled for all quantum parameters and protection efficiencies that it introduced in this research.