Molecular-Level Understanding of the Inhibition Efficiency of Some Inhibitors of Zinc Corrosion by Quantum Chemical Approach

Küçük Resim Yok

Tarih

2012

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

Amer Chemical Soc

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

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.

Açıklama

Anahtar Kelimeler

[No Keywords]

Kaynak

Industrial & Engineering Chemistry Research

WoS Q Değeri

Q1

Scopus Q Değeri

Q1

Cilt

51

Sayı

43

Künye