2-(4-fluorobenzyl)Chromeno[2,3-c]Pyrozol-3(2H)-One as Copper Corrosion Inhibitor in HNO3: Gravimetric and Quantum Chemical Investigation Methods
Mougo André Tigori *
Laboratoire des Sciences et Technologies de l’Environnement, UFR Environnement, Université Jean Lorougnon Guédé, BP 150 Daloa, Côte d’Ivoire.
Aboudramane Koné
Laboratoire des Sciences et Technologies de l’Environnement, UFR Environnement, Université Jean Lorougnon Guédé, BP 150 Daloa, Côte d’Ivoire.
N’guadi Blaise Allou
Laboratoire de Constitution et de Réaction de la Matière, UFR SSMT, Université Félix Houphouët-Boigny, 22 BP 582 Abidjan 22, Côte d’Ivoire.
Kpotin Assongba Gaston
Laboratoire de Chimie Physique Matériaux et de Modélisation, Unité de Chimie Théorique et de Modélisation Moléculaire, Université d’Abomey-Calavi, Bénin.
Zigbe Derotoh Jean-Jaurès
Laboratoire des Sciences et Technologies de l’Environnement, UFR Environnement, Université Jean Lorougnon Guédé, BP 150 Daloa, Côte d’Ivoire.
Drissa Sissouma
Laboratoire de Constitution et de Réaction de la Matière, UFR SSMT, Université Félix Houphouët-Boigny, 22 BP 582 Abidjan 22, 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.
*Author to whom correspondence should be addressed.
Abstract
The use of organic compounds as corrosion inhibitors has become a principal means of protecting metal equipment in industrial applications. This work therefore set out to evaluate the inhibiting properties of 2-(4-fluorobenzyl)chromeno[2,3-c] pyrozol-3(2H)-one for copper corrosion in 1M nitric acid solution. These properties were investigated using gravimetric method and quantum chemical calculations. Inhibition efficiency increased with temperature, inhibitor concentration and immersion time. Adsorption of this molecule on copper surface occurs according to Langmuir isotherm, while the thermodynamic parameters of absorption and kinetics prove that adsorption is spontaneous and dominated by chemisorption. Quantum chemical parameters derived from density functional theory (DFT) revealed that there is a strong interaction based on electronic exchange between the inhibitor and copper. Global and local reactivity parameters such as highest occupied molecular orbital energy, lowest unoccupied molecular orbital energy, energy gap, Fukui functions and dual descriptor were used to understand the molecule-metal interface and to design more appropriate organic corrosion inhibitors. Theoretical results proved to be consistent with the experimental data obtained.
Keywords: 2-(4-fluorobenzyl)chromeno[2,3-c]pyrozol-3(2H)-one, gravimetric method, quantum chemical calculations, copper corrosion, nitric acid