Merhaba Misafir

Probing the structure-corrosion inhibition property relationship of pyrrole oligomers with dft calculations

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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.

Yayınlandığı Kaynak : Communications, Series B: Chemistry and Chemical Engineering
  • Yıl : 2019
  • Cilt : 61
  • ISSN : 1303-6017
  • Sayı : 1
  • Sayfa Aralığı : 55-68
  • IO Kayıt No : 113190
  • Yayıncı : Ankara Üniversitesi Fen Fakültesi