Effect on the aromaticity of heterocyclic ligands by coordination with ruthenium electron-withdrawing metal centers

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datacite.alternateIdentifier.citationInternational Journal of Quantum Chemistry, 120 (24), 2020
datacite.alternateIdentifier.doi10.1002/qua.26412
datacite.alternateIdentifier.issn0020-7608
datacite.creatorSanhueza, Luís Manuel
datacite.creatorCortés-Arriagada, Diego
datacite.creatorDíaz-Harris, Ramiro
datacite.creatorDreyse, Paulina A.
datacite.creatorGarcía, Camilo
datacite.creatorGonzález, Iván Alonzo
datacite.creatorLoeb, Bárbara L.
datacite.date2020
datacite.rightsRegistro bibliográfico
datacite.subjectAromaticity
datacite.subjectCoordination
datacite.subjectHeterocyclic Ligands
datacite.subjectRuthenium
datacite.subject?-stacking
datacite.subjectAromatic Compounds
datacite.subjectAromatization
datacite.subjectDensity Functional Theory
datacite.subjectElectronic Properties
datacite.subjectMetals
datacite.subjectRuthenium Compounds
datacite.subjectAromaticity Indices
datacite.subjectCoordinated Ligands
datacite.subjectElectronic Behaviors
datacite.subjectElectronic Distribution
datacite.subjectElectronwithdrawing
datacite.subjectExtended Structures
datacite.subjectHeterocyclic Ligands
datacite.subjectPolypyridyl Ruthenium Complexes
datacite.subjectLigands
datacite.titleEffect on the aromaticity of heterocyclic ligands by coordination with ruthenium electron-withdrawing metal centers
dc.contributor.authorSANHUEZA FRIGOLETT, JUAN MANUEL
dc.contributor.authorDIAZ HARRIS, RAMIRO JOEL
dc.contributor.authorGARCIA SANHUEZA, CAMILO ANDRES
dc.description.abstractDensity functional theory calculations of polypyridyl ruthenium complexes with polyaromatic ligands have been performed to understand the metal fragment effect on the modulation of their electronic properties and the influence on the aromatic character. The change of positions of the nitrogen atoms in the ligand structure, as well as the metal moiety, seems to influence the electronic behavior of the ?-extended structure and the aromatic character of the complexes at both the ground and excited states. In this framework, structural, electronic, and magnetic-based aromaticity indices were used to understand the aromaticity of the free and coordinated ligands. The aromaticity character of the ligands is highly influenced by the metal fragment, and the aromaticity/antiaromaticity is achieved according to both the electron-withdrawing capability of the ligand and the metal fragment. The electronic distribution observed on the aromatic ligand determines their ?-stacking ability; thus, it is proposed that the control of the ?-stacking ability is modulated according to the electronic nature of the ruthenium moiety. © 2020 Elsevier B.V., All rights reserved.
dc.description.ia_keywordmetal, electronic, aromaticity, ligands, ruthenium, fragment, aromatic
dc.identifier.issn1097-461X
dc.identifier.urihttps://repositoriodigital.uct.cl/handle/10925/3943
dc.language.isoen
dc.publisherWiley
dc.relationinstname: ANID
dc.relationreponame: Repositorio Digital RI2.0
dc.rights.driverinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
dc.sourceInternational Journal of Quantum Chemistry
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.citationIssue24
oaire.citationTitleInternational Journal of Quantum Chemistry
oaire.citationVolume120
oaire.fundingReferenceCONICYT FONDEQUIP EQM180180
oaire.fundingReferenceCONICYT PAI 79160070
oaire.fundingReferenceFEQUIP-2018-RD-02
oaire.fundingReferenceANID FONDECYT 1201173, 11180185 (Regular)
oaire.fundingReferenceUCEN CIP 2018002
oaire.licenseConditionCopyright © Wiley Periodicals, 2020
oaire.resourceTypeArtículo
oaire.resourceType.enArticle
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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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