Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/90796
DC FieldValueLanguage
dc.contributor.authorRodrigues, Ana I.-
dc.contributor.authorKrishnamoorthy, Paramasivam-
dc.contributor.authorGomes, Clara S. B.-
dc.contributor.authorCarmona, Nicolas-
dc.contributor.authorDi Paolo, Roberto E.-
dc.contributor.authorPander, Piotr-
dc.contributor.authorPina, João-
dc.contributor.authorMelo, J. Sérgio Seixas de-
dc.contributor.authorDias, Fernando B.-
dc.contributor.authorCalhorda, Maria José-
dc.contributor.authorMaçanita, António L.-
dc.contributor.authorMorgado, Jorge-
dc.contributor.authorGomes, Pedro T.-
dc.date.accessioned2020-09-07T15:02:12Z-
dc.date.available2020-09-07T15:02:12Z-
dc.date.issued2020-
dc.identifier.issn1477-9226pt
dc.identifier.issn1477-9234pt
dc.identifier.urihttp://hdl.handle.net/10316/90796-
dc.description.abstractA group of new boron complexes [BPh2{κ2N,N′-NC4H3-2-C(H)[double bond, length as m-dash]N-C6H4X}] (X = 4-Cl 4c, 4-Br 4d, 4-I 4e, 3-Br 4f, 2-Br 4g, 2-I 4h) containing different halogens as substituents in the N-aryl ring have been synthesized and characterized in terms of their molecular properties. Their photophysical characteristics have been thoroughly studied in order to understand whether these complexes exhibit an internal heavy-atom effect. Phosphorescence emission was found for some of the synthesized halogen-substituted boron molecules, particularly for 4g and 4h. DFT and TDDFT calculations showed that the lower energy absorption band resulted from the HOMO to LUMO (π–π*) transition, except for 2-I 4h, where the HOMO−1 to LUMO transition was also involved. The strong participation of iodine orbitals in HOMO−1 is reflected in the calculated absorption spectra of the iodine derivatives, especially 2-I 4h, when spin–orbit coupling (SOC) was included. Organic light-emitting diodes (OLEDs) based on these complexes, in the neat form or dispersed in a matrix, were also fabricated and tested. The devices based on films prepared by thermal vacuum deposition showed the best performance. When neat complexes were used, a maximum luminance (Lmax) of 1812 cd m−2 was obtained, with a maximum external quantum efficiency (EQEmax) of 0.15%. An EQEmax of ca. 1% along with a maximum luminance of 494 cd m−2 were obtained for a device fabricated by co-deposition of the boron complex and a host compound (1,3-bis(N-carbazolyl)benzene, mCP).pt
dc.language.isoengpt
dc.publisherRoyal Society of Chemistrypt
dc.relationPTDC/QUI-QIN/31585/2017pt
dc.relationPD/BD/ 113535/2015pt
dc.relationSFRH/BPD/89167/2012pt
dc.relationSFRH/BPD/107834/2015pt
dc.relationSFRH/BSAB/135473/2017pt
dc.relationUIDB/00100/2020pt
dc.relationUIDB/04046/2020pt
dc.relationUIDB/00313/2020pt
dc.relationUIDP/00313/2020pt
dc.relationUIDB/50008/2020pt
dc.relationUIDB/ 04378/2020pt
dc.rightsembargoedAccesspt
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt
dc.titleLuminescent halogen-substituted 2-(N-arylimino)pyrrolyl boron complexes: the internal heavy-atom effectpt
dc.typearticle-
degois.publication.firstPage10185pt
degois.publication.lastPage10202pt
degois.publication.issue29pt
degois.publication.titleDalton Transactionspt
dc.relation.publisherversionhttps://pubs.rsc.org/en/content/articlelanding/2020/DT/D0DT01845G#!divAbstractpt
dc.peerreviewedyespt
dc.identifier.doi10.1039/D0DT01845Gpt
degois.publication.volume49pt
dc.date.embargo2020-12-31*
uc.date.periodoEmbargo365pt
item.grantfulltextopen-
item.fulltextCom Texto completo-
item.openairetypearticle-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
item.languageiso639-1en-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0003-3672-0045-
crisitem.author.orcid0000-0003-1848-1167-
crisitem.author.orcid0000-0001-9708-5079-
crisitem.author.orcid0000-0003-0976-6654-
Appears in Collections:I&D CQC - Artigos em Revistas Internacionais
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