Quantum 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)  

Public ISBD [article]  inMaterials 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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