[article] in Materials and corrosion > Vol. 61 N° 2 (Fevrier 2010) . - pp. 141–146 | Titre : | Quantum chemical studies of some amino acids on the corrosion of cobalt in sulfuric acid solution | | Type de document : | texte imprimé | | Auteurs : | G. Gece, Auteur ; S. Bilgiç, Auteur ; Ö. Türksen, Auteur | | Année de publication : | 2010 | | Article en page(s) : | pp. 141–146 | | Note générale : | Génie mécanisue | | Langues : | Anglais (eng) | | Mots-clés : | Amino acid; corrosion; DFT; inhibitor; PM3; quantum chemical calculations | | Résumé : | The inhibitive effect of some amino acids, glycine (Gly), alanine (Ala), valine (Val), leucine (Leu), isoleucine (Ile), serine (Ser), threonine (Thr), methionine (Met), phenylalanine (Phe), tyrosine (Tyr), trytophan (Try), aspartic acid (Asp), asparagine (Asn), glutamic acid (Glu), and lysine (Lys) against the corrosion of cobalt surface is studied by means of semiempirical and density functional methods. The calculated quantum chemical parameters correlated to the inhibition efficiency are, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the energy gap (ΔE), and Mulliken charges. It is found that the calculated results satisfactorily support the experimental findings. | | En ligne : | http://onlinelibrary.wiley.com/doi/10.1002/maco.200905251/abstract |
[article] Quantum chemical studies of some amino acids on the corrosion of cobalt in sulfuric acid solution [texte imprimé] / G. Gece, Auteur ; S. Bilgiç, Auteur ; Ö. Türksen, Auteur . - 2010 . - pp. 141–146. Génie mécanisue Langues : Anglais ( eng) in Materials and corrosion > Vol. 61 N° 2 (Fevrier 2010) . - pp. 141–146 | Mots-clés : | Amino acid; corrosion; DFT; inhibitor; PM3; quantum chemical calculations | | Résumé : | The inhibitive effect of some amino acids, glycine (Gly), alanine (Ala), valine (Val), leucine (Leu), isoleucine (Ile), serine (Ser), threonine (Thr), methionine (Met), phenylalanine (Phe), tyrosine (Tyr), trytophan (Try), aspartic acid (Asp), asparagine (Asn), glutamic acid (Glu), and lysine (Lys) against the corrosion of cobalt surface is studied by means of semiempirical and density functional methods. The calculated quantum chemical parameters correlated to the inhibition efficiency are, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the energy gap (ΔE), and Mulliken charges. It is found that the calculated results satisfactorily support the experimental findings. | | En ligne : | http://onlinelibrary.wiley.com/doi/10.1002/maco.200905251/abstract |
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Affiner la rechercheQuantum chemical studies of some amino acids on the corrosion of cobalt in sulfuric acid solution / G. Gece in Materials and corrosion, Vol. 61 N° 2 (Fevrier 2010)
