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Molecular-level understanding of the inhibition efficiency of some inhibitors of zinc corrosion by quantum chemical approach / Gokhan Gece in Industrial & engineering chemistry research, Vol. 51 N° 43 (Octobre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 43 (Octobre 2012) . - pp. 14115-14120 Titre : Molecular-level understanding of the inhibition efficiency of some inhibitors of zinc corrosion by quantum chemical approach Type de document : texte imprimé Auteurs : Gokhan Gece, Auteur ; Semra Bilgic, Auteur Année de publication : 2013 Article en page(s) : pp. 14115-14120 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Corrosion Résumé : 2-[4-(Methylthio) phenyl] acetohydrazide (HYD) and 5-[4-(methylthio)benzyl]-4H-1,2,4-triazole-3-thiol (TRD) are compounds that contain methylthiophenyl moiety and substantially inhibit corrosion of zinc in acidic medium. The relationship between molecular structures and inhibition efficiencies of these intriguing inhibitors remains the subject of intense speculation, as introduction of thiophenyl group in strategic positions of many molecules alters their activity. We have performed density functional theory calculations at the B3LYP/6-311++G(d,p) level to analyze the inhibition mechanisms proposed for these compounds. In agreement with experiments, the results afford a full explanation of the highest efficiency observed for TRD in terms of electronic and structural characteristics. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26593339 [article] Molecular-level understanding of the inhibition efficiency of some inhibitors of zinc corrosion by quantum chemical approach [texte imprimé] / Gokhan Gece, Auteur ; Semra Bilgic, Auteur . - 2013 . - pp. 14115-14120. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 43 (Octobre 2012) . - pp. 14115-14120 Mots-clés : Corrosion Résumé : 2-[4-(Methylthio) phenyl] acetohydrazide (HYD) and 5-[4-(methylthio)benzyl]-4H-1,2,4-triazole-3-thiol (TRD) are compounds that contain methylthiophenyl moiety and substantially inhibit corrosion of zinc in acidic medium. The relationship between molecular structures and inhibition efficiencies of these intriguing inhibitors remains the subject of intense speculation, as introduction of thiophenyl group in strategic positions of many molecules alters their activity. We have performed density functional theory calculations at the B3LYP/6-311++G(d,p) level to analyze the inhibition mechanisms proposed for these compounds. In agreement with experiments, the results afford a full explanation of the highest efficiency observed for TRD in terms of electronic and structural characteristics. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26593339