Quantum Chemical Study on some substituted thiourea as corrosion inhibition for aluminum

Abstract

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 thiourea 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 were fulfilled for all quantum parameters and protection efficiencies
that it introduced in this research .