PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS
Küçük Resim Yok
Tarih
2019
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Ankara Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Density functional theory (DFT) calculations on pyrrole oligomers were carried out at the B3LYP/6-311+G(d,p) level to search the relationship between the molecular structure and corrosion inhibition. The electronic properties such as the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energy levels, energy gap (LUMO-HOMO) and dipole moment were computed. It was found that these electronic values can explain some features of the inhibition phenomena.
Açıklama
Anahtar Kelimeler
Chemical Engineering, Kimya Mühendisliği
Kaynak
Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering
Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering
Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering
WoS Q Değeri
Scopus Q Değeri
Cilt
61
Sayı
1
