Theoretical investigation of heterocyclic compounds on corrosion inhibition behavior of copper in hydrochloric acid medium

Type : Article de conférence
Auteur(s) :  S. Issaadi, T. Douadi
Année :  2014
Domaine : Electronique
Conférence: The 4th International Conference on Welding, Non Destructive Testing and Materials and Alloys Industry (IC-WNDT-MI’14)
Lieu de la conférence:  Annaba, Algeria
Résumé en PDF :  (résumé en pdf)
Fulltext en PDF :  (.pdf)
Mots clés :  optimization, DFT, Quantum chemical

Résumé : 

Quantum chemical calculations based on DFT method were performed on two schiff bases compounds, used as corrosion inhibitors for copper in HCl media to determine the relationship between the molecular structure of schiff base and inhibition efficiency. Quantum chemical parameters such as the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), energy gap (∆E), dipole moment (l), electronegativity (v), electron affinity (A), global ionization potential (I), the fraction of electrons transferred (∆N), and the total energy (TE), were calculated. The theoretically obtained results were found to be consistent with the experimental data reported