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 inhibition performance of four antifungal organic molecules in copper corrosion 1M nitric acid solution. The quantum descriptors analysis shows that investigated compounds have good inhibitory abilities combating corrosion. It results efficiency these is a function highest occupied molecular orbital (HOMO), lowest unoccupied (LUMO) and energy gap. increases when gap decreases. Finally, areas containing N, S C atoms are most likely sites bind surface either by donating or receiving electrons.