- Communications Faculty of Sciences University Ankara Series B Chemistry and Chemical Engineering
- Vol: 61 Issue: 1
- PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCU...
PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS
Authors : Gökhan Gece, Semra Bilgiç
Pages : 55-68
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Publication Date : 2019-12-31
Article Type : Research
Abstract :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.Keywords : Pyrrole, Polypyrrole, Corrosion, Inhibition, Density Functional Theory