Electron-donor substituents on the dppz-based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes

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datacite.alternateIdentifier.citationInternational Journal of Quantum Chemistry, 120 (12), 2020
datacite.alternateIdentifier.doi10.1002/qua.26167
datacite.alternateIdentifier.issn0020-7608
datacite.creatorDreyse, Paulina A.
datacite.creatorSantander-Nelli, Mireya
datacite.creatorZambrano, David
datacite.creatorRosales, Luis
datacite.creatorSanhueza, Luís Manuel
datacite.date2020
datacite.rightsRegistro bibliográfico
datacite.subjectDft/td-dft
datacite.subjectDppz Ligand
datacite.subjectIr(iii) Complexes
datacite.subjectLecs
datacite.subjectElectronic Properties
datacite.subjectElectrons
datacite.subjectLigands
datacite.subjectPhosphorescence
datacite.subjectQuality Control
datacite.subjectAncillary Ligands
datacite.subjectDft/td-dft
datacite.subjectElectron-donating Group
datacite.subjectIr Complexes (iii)
datacite.subjectLecs
datacite.subjectLuminescent Material
datacite.subjectPyrrolidine Rings
datacite.subjectTransition Dipole Moments
datacite.subjectIridium Compounds
datacite.titleElectron-donor substituents on the dppz-based ligands to control luminescence from dark to bright emissive state in Ir(III) complexes
dc.contributor.authorSANHUEZA FRIGOLETT, JUAN MANUEL
dc.description.abstractThe structures and electronic properties of a series of cyclometalated Ir(III) complexes with substituted dppz ancillary ligand (dppz: dipyrido[3,2-a:2?,3?-c]phenazine) including tert-butyl, pyrrolidine ring, and alkoxys substituents as donor group have been theoretically study. With the aim of highlight the attractive qualities of each system for their use as luminescent material, the effects of the electron-donor substituents onto dppz was evaluated on the structural, charge transport, absorption, and phosphorescent properties. The effect of the substituent was studied on the modulation of the bright and dark triplet states. Main results show that ortho-methoxy and tert-butyl substituents act as lower electron-donating groups, then, efficient electron donation ability was displayed with alkoxy (ethoxy and propoxy) substituents. The best performance was found in a complex with pyrrolidine ring according since their phosphorescence is favored, highlighting their larger electric transition dipole moment value, proposing this system as potential candidate to LEC technology. © 2020 Elsevier B.V., All rights reserved.
dc.description.ia_keywordsubstituents, dppz, electron, donor, properties, complexes, tert
dc.identifier.issn1097-461X
dc.identifier.urihttps://repositoriodigital.uct.cl/handle/10925/4144
dc.language.isoen
dc.publisherWiley
dc.relationinstname: ANID
dc.relationreponame: Repositorio Digital RI2.0
dc.rights.driverinfo:eu-repo/semantics/openAccess
dc.sourceInternational Journal of Quantum Chemistry
dc.subject.ia_odsODS 9: Industria, innovación e infraestructura
dc.subject.ia_oecd1nIngeniería y Tecnología
dc.subject.ia_oecd2nIngeniería Eléctrica, Electrónica e Informática
dc.subject.ia_oecd3nIngeniería Eléctrica y Electrónica
dc.type.driverinfo:eu-repo/semantics/article
dc.type.driverhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.type.openaireinfo:eu-repo/semantics/publishedVersion
dspace.entity.typePublication
oaire.citationEdition2020
oaire.citationIssue12
oaire.citationTitleInternational Journal of Quantum Chemistry
oaire.citationVolume120
oaire.fundingReferenceANID FONDECYT 11181187 (Iniciación), 3170663 (Postdoctorado)
oaire.fundingReferenceUTFSM PI_L_18_17
oaire.licenseConditionCopyright © Wiley Periodicals, 2020
oaire.resourceTypeArtículo
oaire.resourceType.enArticle
relation.isAuthorOfPublicatione9afcfba-e767-447c-9c5b-9e98d0f12944
relation.isAuthorOfPublication.latestForDiscoverye9afcfba-e767-447c-9c5b-9e98d0f12944
uct.catalogadorjvu
uct.comunidadRecursos Naturalesen_US
uct.departamentoDepartamento de Ciencias Biológicas y Químicas
uct.facultadFacultad de Recursos Naturales
uct.indizacionScience Citation Index Expanded - SCIE
uct.indizacionScopus
uct.indizacionChemical Abstracts Service (CAS)
uct.indizacionINSPEC
uct.indizacionMEDLINE
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