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

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dc.contributor.authorGece, Gökhan
dc.contributor.authorBilgiç, Semra
dc.date.accessioned2026-02-08T15:03:04Z
dc.date.available2026-02-08T15:03:04Z
dc.date.issued2019
dc.departmentBursa Teknik Üniversitesi
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.
dc.identifier.endpage68
dc.identifier.issn1303-6017
dc.identifier.issn2687-4806
dc.identifier.issue1
dc.identifier.startpage55
dc.identifier.urihttps://hdl.handle.net/20.500.12885/3843
dc.identifier.volume61
dc.language.isoen
dc.publisherAnkara Üniversitesi
dc.relation.ispartofCommunications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering
dc.relation.ispartofCommunications Faculty of Sciences University of Ankara Series B Chemistry and Chemical Engineering
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_DergiPark_20260207
dc.subjectChemical Engineering
dc.subjectKimya Mühendisliği
dc.titlePROBING THE STRUCTURE-CORROSION INHIBITION PROPERTY RELATIONSHIP OF PYRROLE OLIGOMERS WITH DFT CALCULATIONS
dc.typeArticle

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