Probıng The Structure-Corrosıon Inhıbıtıon Property Relatıonshıp Of Pyrrole Olıgomers Wıth Dft Calculatıons

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dc.contributor.authorGece, Gökhan
dc.contributor.authorBilgiç, Semra
dc.contributor.departmentKimyatr_TR
dc.contributor.facultyFen Fakültesitr_TR
dc.date.accessioned2021-12-01T13:22:04Z
dc.date.available2021-12-01T13:22:04Z
dc.date.issued2019-12-31
dc.description.abstractDensity 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.tr_TR
dc.description.indexTrdizintr_TR
dc.identifier.endpage68tr_TR
dc.identifier.issn/e-issn2687-4806
dc.identifier.issue1tr_TR
dc.identifier.startpage55tr_TR
dc.identifier.urihttp://hdl.handle.net/20.500.12575/76593
dc.identifier.volume61tr_TR
dc.language.isoentr_TR
dc.publisherAnkara Üniversitesi Fen Fakültesitr_TR
dc.relation.journalCommunications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineeringtr_TR
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıtr_TR
dc.subjectPyrroletr_TR
dc.subjectPolypyrroletr_TR
dc.subjectCorrosiontr_TR
dc.titleProbıng The Structure-Corrosıon Inhıbıtıon Property Relatıonshıp Of Pyrrole Olıgomers Wıth Dft Calculatıonstr_TR
dc.typeArticletr_TR

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