Structural, spectroscopic, Hirshfeld surface and DFT approach of 3,9-dibromophenanthrene

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dc.authoridERSANLI, CEM CUNEYT/0000-0002-8113-5091
dc.contributor.authorCakmak, Osman
dc.contributor.authorErsanli, C. Cuneyt
dc.contributor.authorAkar, Kiymet Berkil
dc.contributor.authorKaraoglan, Nursel
dc.date.accessioned2024-09-29T16:07:45Z
dc.date.available2024-09-29T16:07:45Z
dc.date.issued2022
dc.departmentKarabük Üniversitesien_US
dc.description.abstractBromination of 9-bromophenanthrene with one equivalent of bromine resulted in formation of dibromophenantrene isomers. Only 3,9-dibromophenanthrene (2) has been isolated from the mixture and characterized by NMR and X-ray diffraction techniques. Solid state crystal structure of dibromide 2 have been established by X-ray diffraction technique. The Hirshfeld and 2D fingerprint analyses were used to investigate the intermolecular interactions in the crystal structure. The molecular geometries have also been optimized by using density functional theory (DFT-B3LYP) methods with the 6-311G (d,p) basis set and geometric parameters have been compared with the experimental data. Additionally, molecular electrostatic potential (MEP), chemical activity parameters, Fukui function (FF) analysis of compound (2) have been investigated.en_US
dc.identifier.doi10.25135/acg.oc.119.2109.2213
dc.identifier.endpage70en_US
dc.identifier.issn1307-6175
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85129305058en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage59en_US
dc.identifier.trdizinid522508en_US
dc.identifier.urihttps://doi.org/10.25135/acg.oc.119.2109.2213
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/522508
dc.identifier.urihttps://hdl.handle.net/20.500.14619/7147
dc.identifier.volume15en_US
dc.identifier.wosWOS:000772612100001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakTR-Dizinen_US
dc.language.isoenen_US
dc.publisherAcg Publicationsen_US
dc.relation.ispartofOrganic Communicationsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectBromophenanthreneen_US
dc.subjectDFTen_US
dc.subjectchemical activityen_US
dc.subjectHirshfeld surfaceen_US
dc.titleStructural, spectroscopic, Hirshfeld surface and DFT approach of 3,9-dibromophenanthreneen_US
dc.typeArticleen_US

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