Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation

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dc.contributor.authorKarakoyun, Necdet
dc.contributor.authorErkan, Sultan
dc.date.accessioned2024-10-26T17:42:45Z
dc.date.available2024-10-26T17:42:45Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractIn this study, 4,6-Di (9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C1), 4,6-bis (3,6-di-tert-butyl-9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C2), 4,6-bis (3,6-dimethoxy-9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C3) compounds were optimized at the B3LYP/6-31G(d) level. Energy densities of frontier molecular orbitals were investigated with molecular properties. Vertical ionization potentials (IPv), adiabatic ionization potential (IPa) (in eV), vertical electron affinity (EAv), adiabatic electron affinity (EAa), the hole reorganization energy (?h )and electron reorganization energy (?e ) were calculated (in eV)for C1, C2 and C3 compounds. ?e values of the C1 and C3 compounds are 0.29 and 0.30 eV and the ?h value is 0.18 and 0.20 eV, respectively.It can be said that the C1 and C3 compounds are not suitable as an electron bearing layers (ETL) material since its ?e values are greater than 0.276 eV and that its ?h value is less than 0.290 eV, so they are a suitable material for the hole bearing layers (HTL). The C2 compound is suitable for both ETL and HTL materials.
dc.identifier.doi10.46460/ijiea.935455
dc.identifier.endpage58
dc.identifier.issn2587-1943
dc.identifier.issue1
dc.identifier.startpage55
dc.identifier.trdizinid529466
dc.identifier.urihttps://doi.org/10.46460/ijiea.935455
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/529466
dc.identifier.urihttps://hdl.handle.net/20.500.12418/24786
dc.identifier.volume6
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofInternational Journal of Innovative Engineering Applications
dc.relation.publicationcategoryOther
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectElectron injection layer
dc.subjectElectron bearing layers
dc.titleLight-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation
dc.typeOther

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