Theoretical evaluation of the inhibition properties of two thiophene derivatives on corrosion of carbon steel in acidic media
Küçük Resim Yok
Tarih
2013
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Wiley-V C H Verlag Gmbh
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The density functional theory at the B3LYP/6-311G++(d,p) basis set level calculations were performed on two thiophene derivatives used as corrosion inhibitors, namely 2-methylthiophene and 2-(aminomethyl)thiophene, to investigate the correlation between its molecular structure and the corresponding inhibition efficiency (IE%). Quantum chemical parameters such as the highest occupied molecular orbital energy (E-HOMO), the lowest unoccupied molecular orbital energy (E-LUMO), energy gap (E), dipole moment (mu), electronegativity (), hardness (), and the fraction of electrons transferred from the inhibitor molecule to the metal surface (N), have been calculated. A good correlation between the theoretical data and the experimental results was found.
Açıklama
Anahtar Kelimeler
corrosion inhibitor, quantum chemical calculations, thiophene
Kaynak
Materials And Corrosion-Werkstoffe Und Korrosion
WoS Q Değeri
Q1
Scopus Q Değeri
Q2
Cilt
64
Sayı
10
