Simulation and Surface Topology of Activity of Pyrazoloquinoline Derivatives as Corrosion Inhibitor on the Copper Surfaces

In the present study, interactions of pyrazolo [3,4-b]quinoline-3,5-dione derivatives on copper metal surface were considered using B3LYP/6-311 + + g(d,p) in water media and also interaction energies were simulated for all the chemical coordination’s of pyrazoloquinoline derivatives compounds. Moreover the original and novel results revealed that in all the chemical side effects and cases, pyrazoloquinoline derivatives compounds were located on the Cu metal surface. This shows that the most important desired direction is where the concentrated numbers of electron donor active atoms of inhibitor molecules interacted with the Cu metal surface atom. Furthermore the chemical Thermodynamic parameters were estimated for example: ∆ G of chemical inhibitor complexes with the Cu metal surface. Density of the electron profile analysis and chemical electrostatic potential of nuclear charges in the molecule were applied to consider the nature of a number of probable interactions between Cu metal surface and inhibitors in terms of bond critical point (BCP). Finally chemical electronics parameters showed that the OH and NO 2 pyrazoloquinoline derivatives have best interaction in chemical and surface media.