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dc.creatorAyala Espinar, Reglaes
dc.creatorGalindo del Pozo, Agustínes
dc.date.accessioned2022-12-07T10:54:59Z
dc.date.available2022-12-07T10:54:59Z
dc.date.issued2022
dc.identifier.citationAyala Espinar, R. y Galindo del Pozo, A. (2022). Theoretical Analysis of Polynuclear Zinc Complexes Isolobally Related to Hydrocarbons. International Journal of Molecular Sciences, 23 (23), 14858. https://doi.org/10.3390/ijms232314858.
dc.identifier.issn1422-0067es
dc.identifier.urihttps://hdl.handle.net/11441/140201
dc.description.abstractBased on the isolobal analogy of ZnCp (Cp = η5-C5H5) and ZnR (R = alkyl or aryl group) fragments with hydrogen atom and fragment [Zn(CO)2] with a CH2 carbene, the following complexes [(ZnCp)2{µ-Zn(CO)2}], 1, [(ZnPh)2{µ-Zn(CO)2}], 2, [(ZnPh){µ-Zn(CO)2}(ZnCp)], 3, [(ZnCp)2{µ-Zn2(CO)4}], 4, [(ZnPh)2{µ-Zn2(CO)4}], 5, [(ZnPh){µ-Zn(CO)2}2(ZnCp)], 6, [Zn3(CO)6], 7 and [Zn5(CO)10], 8, were built. These polynuclear zinc compounds are isolobally related to simple hydrocarbons (methane, ethane, cyclopropane and cyclopentane). They have been studied by density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) to compare the nature and topology of the Zn–Zn bond with previous studies. There are bond critical points (BCPs) between each pair of adjacent Zn centers in complexes 1–8 with Zn–Zn distances within the range 2.37–2.50 Å. The nature of the Zn–Zn bond in these complexes can be described as polar rather than pure covalent bonds. Although in a subtle way, the presence of different ligands and zinc oxidation states introduces asymmetry and polarity in the Zn–Zn bond. In addition, the Zn–Zn bond is delocalized in nature in complex 7 whereas it can be described as a localized bond for the remaining zinc complexes here studied.es
dc.description.sponsorshipMinisterio de Ciencia e Innovación (PGC2018-093443- B-I00 and PGC2018-099366-B-I00)es
dc.formatapplication/pdfes
dc.format.extent13 p.es
dc.language.isoenges
dc.publisherMDPIes
dc.relation.ispartofInternational Journal of Molecular Sciences, 23 (23), 14858.
dc.rightsAtribución 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subjectzinces
dc.subjectDFTes
dc.subjectQTAIMes
dc.subjectdizinces
dc.subjectorganometallic complexeses
dc.titleTheoretical Analysis of Polynuclear Zinc Complexes Isolobally Related to Hydrocarbonses
dc.typeinfo:eu-repo/semantics/articlees
dcterms.identifierhttps://ror.org/03yxnpp24
dc.type.versioninfo:eu-repo/semantics/publishedVersiones
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Química Inorgánicaes
dc.relation.projectIDPGC2018-093443-B-I00es
dc.relation.projectIDPGC2018-099366-B-I00es
dc.relation.publisherversionhttps://dx.doi.org/10.3390/ijms232314858es
dc.identifier.doi10.3390/ijms232314858es
dc.journaltitleInternational Journal of Molecular Scienceses
dc.publication.volumen23es
dc.publication.issue23es
dc.publication.initialPage14858es
dc.contributor.funderMinisterio de Ciencia e Innovación (MICIN). Españaes

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