Quantum chemical calculations of some amines corrosion inhibitors/ copper alloy interaction in hydrochloric acid

The corrosion inhibition of copper alloy was studied experimentally in our previous work. the effect of phenylenediamine (pda),tetraethylenepentamine (tepa),diethylenetriamine (deta) and ethylenediamine (eda) were used and evaluated. quantum chemical and theoretical calculations were carried out in present study. several quantum parameters are obtained via two computer software. maximum energy band gab was 6.263 ev for pda,while minimum one was 3.057 ev in the case of eda,which support the experimental results of inhibitors efficiency. a comparative study was done. theoretical calculations are a powerful way for estimation inhibitors efficiencies. a good correlation was seen between experimental inhibitor efficiency and theoretical one with high correlation coefficients. © 2017,university of mohammed premier oujda morocco.