Theoretical Evaluation of Some Compounds with Antifungal Effect as Corrosion Inhibitors for Copper in Nitric Acid Solution: DFT Calculations
Cissé M’Bouillé
Laboratoire des Sciences et Technologies de l’Environnement, UFR Environnement, Université Jean Lorougnon Guédé, BP 150 Daloa, Côte d’Ivoire.
Mougo André Tigori *
Laboratoire des Sciences et Technologies de l’Environnement, UFR Environnement, Université Jean Lorougnon Guédé, BP 150 Daloa, Côte d’Ivoire.
Mohamadou Lamine Doumbia
Laboratoire des Sciences et Technologies de l’Environnement, UFR Environnement, Université Jean Lorougnon Guédé, BP 150 Daloa, Côte d’Ivoire.
Paulin Marius Niamien
Laboratoire de Constitution et de Réaction de la Matière, UFR SSMT, Université Félix Houphouët- Boigny, 22 BP 582 Abidjan 22, Côte d’Ivoire.
Mohamed Ebn Touhami
Laboratoire d’Ingénierie des Matériaux et Environnement: Modélisation et Application, Faculté des Sciences, Université Ibn Tofaïl, BP. 133-14000 Kénitra, Morocco.
Mouhcine Sfaira
Mouhcine Sfaira, Laboratoire d’Ingénierie des Matériaux, de Modélisation et d’Environnement, Faculté des Sciences Dhar El Mahraz, Université Sidi Mohammed Ben Abdellah, BP 1796-30000 Fès, Atlas, Morocco.
*Author to whom correspondence should be addressed.
Abstract
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.
Keywords: Quantum chemical calculations, density functional theory, inhibition performance, antifungal, copper corrosion