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.
Primary Language | English |
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Subjects | Chemical Engineering |
Journal Section | Research Articles |
Authors | |
Publication Date | December 31, 2019 |
Acceptance Date | December 3, 2019 |
Published in Issue | Year 2019 Volume: 61 Issue: 1 |
Communications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering
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