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Titre: Theoretical study of the corrosion inhibition of some bipyrazolic derivatives: a conceptual DFT investigation
Auteur(s): N. Boussalah
S. Ghalem
S. El Kadiri
B. Hammouti
R. Touzani
Mots-clés: Bipyrazole
DFT-derived indices
Corrosion inhibition
Date de publication: 28-fév-2011
Résumé: Corrosion inhibition of copper through six bipyrazolic compounds has been elucidated by means of density functional theory (DFT)-derived reactivity indexes. The DFT calculated parameters and experimental corrosion inhibition efficiency (IE%) indicate that their inhibition effect is closely related to the frontier orbital energies, polarizability, electronic chemical potential and global nucleophilicity. The quantum chemistry calculations were performed at the B3LYP/6-31G (d) level. The theoretical results, predicted using DFT-based reactivity indexes, are in good agreement with experimental outcomes.
Collection(s) :Articles nationaux

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