Stability and electronic properties of aromatic and heteroaromatic molecules for Guest@MOF complexes

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datacite.alternateIdentifier.citationMicroporous and Mesoporous Materials, 359, 2023
datacite.alternateIdentifier.doi10.1016/j.micromeso.2023.112593
datacite.alternateIdentifier.issn1387-1811
datacite.creatorWrighton-Araneda, Kerry
datacite.creatorCortés-Arriagada, Diego
datacite.date2023
datacite.rightsRegistro bibliográfico
datacite.subjectAbsorption
datacite.subjectCharge?transfer
datacite.subjectHost-guest
datacite.subjectMof
datacite.subjectStability
datacite.subjectAromatic Compounds
datacite.subjectElectronic Properties
datacite.subjectEnergy Gap
datacite.subjectMolecules
datacite.subjectCharge-transfer Excitations
datacite.subjectDispersion Force
datacite.subjectEnergy Decomposition
datacite.subjectGuest Molecules
datacite.subjectGuest-host Complexes
datacite.subjectHeteroaromatics
datacite.subjectHost Structure
datacite.subjectHost:guest
datacite.subjectInteraction Analysis
datacite.subjectIntermolecular Interactions
datacite.subjectElectronic Structure
datacite.titleStability and electronic properties of aromatic and heteroaromatic molecules for Guest@MOF complexes
dc.description.abstractA set of Guest@Host complexes formed by aromatic and heteroaromatic guest molecules encapsulated into the [Zn<inf>2</inf>(SDC)<inf>2</inf>(An2Py)] as host structure was computationally investigated. The stability of these complexes was characterized by energy decomposition and intermolecular interaction analysis, demonstrating the strong effect of dispersion forces and electrostatic interactions on the adsorption and interaction energy, being more stable the heteroaromatic cases. The electronic structure and semiconductor properties of Guest@MOF complexes have proved that heteroaromatic guest molecules allow band-gap tuning, depending on the electron donor and acceptor character of the guest molecules. Simulated absorption spectra of Guest@MOF complexes preserved the same profile because of the higher contribution of MOF, but heteroaromatic complexes displayed interesting cases of Charge?Transfer excitations, generating new bands at lower energy. The Charge?Transfer spectra have exhibited the active participation of the Guest molecule in Charge?Transfer excitations, but the electronic Redistribution has played the key role in the global spectrum of Guest@MOF complexes. Incorporating heteroaromatic guest molecules appeared as an outstanding strategy to tune-up the MOF electronic properties. © 2023 Elsevier B.V., All rights reserved.
dc.description.ia_keywordguest, complexes, heteroaromatic, molecules, electronic, energy, properties
dc.identifier.urihttps://repositoriodigital.uct.cl/handle/10925/5708
dc.language.isoen
dc.publisherElsevier BV
dc.relationinstname: ANID
dc.relationreponame: Repositorio Digital RI2.0
dc.rights.driverinfo:eu-repo/semantics/openAccess
dc.sourceMicroporous and Mesoporous Materials
dc.subject.ia_odsODS 7: Energía asequible y no contaminante
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.citationEdition2023
oaire.citationTitleMicroporous and Mesoporous Materials
oaire.citationVolume359
oaire.fundingReferenceANID FONDECYT POSTDOCTORADO 3200270
oaire.fundingReferenceANID FONDECYT 1210355
oaire.fundingReferenceANID FONDEQUIP EQM180180
oaire.fundingReferenceUNIVERSIDAD TECNOLÓGICA METROPOLITANA L318-04
oaire.fundingReferenceNLHPC ECM-02
oaire.licenseConditionCopyright © Elsevier Inc, 2023
oaire.resourceTypeArtículo
oaire.resourceType.enArticle
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.indizacionEi Compendex
uct.indizacionChemical Abstracts Service (CAS)
uct.indizacionINSPEC
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