PROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS

Authors : Gökhan GECE, Semra BİLGİÇ

Pages : 55-68

View : 14 | Download : 5

Publication Date : 2019-12-31

Article Type : Research Paper

Abstract :Density functional theory insert ignore into journalissuearticles values(DFT); calculations on pyrrole oligomers were carried out at the B3LYP/6-311+Ginsert ignore into journalissuearticles values(d,p); level to search the relationship between the molecular structure and corrosion inhibition. The electronic properties such as the highest occupied molecular orbital insert ignore into journalissuearticles values(HOMO);, the lowest unoccupied molecular orbital insert ignore into journalissuearticles values(LUMO); energy levels, energy gap insert ignore into journalissuearticles values(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