Quantum Chemical Study of Some Antihistamines as Inhibitors Corrosion for Copper in Nitric Acid Solution Using DFT Method

Quantum Chemical Study of Some Antihistamines as Inhibitors Corrosion for Copper in Nitric Acid Solution Using DFT Method

M. A. Tigori1*, A. Kouyate1, V. Kouakou2, P. M. Niamien2 and A. Trokourey2

1UFR Environnement, Université Jean Lorougnon Guédé, BP 150 Daloa, Côte d’Ivoire
2Laboratoire de Chimie Physique, Université Félix Houphouët Boigny, 22 BP 582 Abidjan 22, Côte d’Ivoire

Keywords: Antihistamines, Inhibition properties, Acid nitric solution, Copper, DFT.



In this work three antihistamines namely 4-(8-chloro-5,6-dihydro-11H-benzo [5,6] cyclohepta [1,2-b] pyridin-11-ylidene)-1-piperidinecarboxylic acid ethyl ester or loratadine; 8-chloro-11-[1-[(5-methyl-3-pyridil)methyl] piperidin-4-ylidene]-6,11-dihydro-5H-benzo-[5,6] cyclohepta [1,2-b] pyridine or rupatadine and 2-[(1-[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]-4-piperidinyl)(methyl)amino-4(3H) pyrimidinone or mizolastine have been theoretically studied using density functional theory (DFT) at the B3LYP/6-31G(d) level in order to show their inhibition properties in the copper corrosion. Quantum chemical parameters such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap (ΔE), dipole moment (μ), electronegativity (c) hardness (h), softness (S), electrophylicity indexh (w), electron affinity (A), ionization energy (I) and the fraction of electron transferred (ΔN) have been calculated and discussed. The local parameters as the Fukui function and condensed softness were analysed. This leads to a better understanding of the mechanism of corrosion inhibition. The results revealed that all inhibit corrosion and their inhibition efficiencies follow the order : mizolastine > loratadine > rupatadine.


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