Theoretical Evaluation of Some Compounds with Antifungal Effect as Corrosion Inhibitors for Copper in Nitric Acid Solution: DFT Calculations

Quantum chemical calculations based on Density Functional Theory (DFT) at the B3LYP/6-31G (d,p) basis set were used to study the inhibition performance of four antifungal organic molecules in copper corrosion in 1M nitric acid solution. The quantum chemical descriptors analysis shows that the investigated compounds have good inhibitory abilities in combating copper corrosion. It results that the inhibition efficiency of these molecules is a function of highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and the energy gap. The inhibition performance of these molecules increases when the energy gap decreases. Finally, the areas containing N, S and C atoms are the most likely sites to bind to the copper surface either by donating or receiving electrons.