Determination of structural, spectral, computational and OLED properties of Ex2.2Box2+ Cyclophane and its derivatives: Experimental and computational study

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dc.contributor.authorSayin, Koray
dc.contributor.authorRezaeivala, Majid
dc.contributor.authorErkan, Sultan
dc.contributor.authorGuney, Elif
dc.date.accessioned2024-10-26T18:04:12Z
dc.date.available2024-10-26T18:04:12Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractEx(2.2)Box(2+) Cyclophane was synthesized, and spectral characterization of this compound was completed by using H-1, (CNMR)-C-13, and ESI-MS spectroscopy. Furthermore, this compound and its seven derivatives were investigated by computational analyses. Initially, these compounds were optimized at B3LYP/631G(d) level in the gas phase and water. Then, IR and NMR spectrum were analyzed. Especially, experimental and computational results are compared with each other in Ex(2.2)Box(2+) Cyclophane. Computational spectral results were presented due to the good harmony between experimental and computational results. These compounds' chemical reactivity and electron mobility were investigated using a contour plot of frontier molecular orbital and molecular electrostatic potential map. Finally, the OLED properties of them were examined, and it was found that compounds (5)-(7) may be suitable candidates for OLED applications. (c) 2021 Published by Elsevier B.V.
dc.identifier.doi10.1016/j.molstruc.2021.132286
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85122236559
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.132286
dc.identifier.urihttps://hdl.handle.net/20.500.12418/28784
dc.identifier.volume1253
dc.identifier.wosWOS:000780918500041
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectEx(n)Box
dc.subjectCyclophane
dc.subjectSynthesis
dc.subjectOptical properties
dc.subjectMarcus theorem
dc.subjectSpectral analyses
dc.titleDetermination of structural, spectral, computational and OLED properties of Ex2.2Box2+ Cyclophane and its derivatives: Experimental and computational study
dc.typeArticle

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