Mohamadou Lamine Doumbia

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

Cissé M’Bouillé, Mougo André Tigori, Mohamadou Lamine Doumbia, Paulin Marius Niamien, Mohamed Ebn Touhami & Mouhcine Sfaira · International Research Journal of Pure and Applied Chemistry · 2022

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 s...