Theoretical evaluation of the inhibition properties of two thiophene derivatives on corrosion of carbon steel in acidic media

Küçük Resim Yok

Tarih

2013

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

Künye