Molecular-Level Understanding of the Inhibition Efficiency of Some Inhibitors of Zinc Corrosion by Quantum Chemical Approach
Küçük Resim Yok
Tarih
2012
Yazarlar
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
