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dc.contributor.authorAuthorInostroza, Diego
dc.contributor.authorAuthorLeyva-Parra, Luis
dc.contributor.authorAuthorYañez, Osvaldo
dc.contributor.authorAuthorCruz, J. César
dc.contributor.authorAuthorGarza, Jorge
dc.contributor.authorAuthorGarcía, Víctor
dc.contributor.authorAuthorThimmakondu, Venkatesan S.
dc.contributor.authorAuthorCeron, Maria L.
dc.contributor.authorAuthorTiznado, William
dc.date.accessionedDate Accessioned2024-09-03T19:17:44Z
dc.date.availableDate Available2024-09-03T19:17:44Z
dc.date.issuedDate Issued2023
dc.identifier.citationReferencia BibliográficaThe International Journal of Quantum Chemistry, 123, (1), 9 p.
dc.identifier.issnISSN1097-461X
dc.identifier.uriURIhttp://repositorio.udla.cl/xmlui/handle/udla/1353
dc.identifier.uriURIhttps://onlinelibrary.wiley.com/journal/1097461x
dc.description.abstractAbstractHere we show that substituting the ten protons in the dianion of a bispentalene derivative (C18H102−) by six Si2+ dications produces a minimum energy structure with two planar tetracoordinate carbons (ptC). In Si6C18, the ptCs are embedded in the terminal C5 pentagonal rings and participate in a three-center, two-electron (3c-2e) Si-ptC-Si σ-bond. Our exploration of the potential energy surface identifies a triphenylene derivative as the putative global minimum. Nevertheless, robustness to Born–Oppenheimer molecular dynamics (BOMD) simulations at 900 and 1500 K supports bispentalene derivative kinetic stability. Chemical bonding analysis reveals ten delocalized π-bonds, which, according to Hückel's 4n + 2 π-electron rule, would classify it as an aromatic system. Magnetically induced current density analysis reveals the presence of intense local paratropic currents and a weakly global diatropic current, the latter agreeing with the possible global aromatic character of this specie.
dc.format.extentdc.format.extent9 páginas
dc.format.extentdc.format.extent2.245Mb
dc.format.mimetypedc.format.mimetypePDF
dc.language.isoLanguage ISOeng
dc.publisherPublisherWiley Periodicals, LLC.
dc.sourceSourcesInternational Journal of Quantum Chemistry
dc.subjectSubjectChemical bonding analysis
dc.subjectSubjectDFT computations
dc.subjectSubjectDFT computations
dc.subjectSubjectGlobal minimum
dc.subjectSubjectPlanar tetracoordinate carbon
dc.subjectSubjectSilicon-carbon clusters
dc.titleTitleSi6C18: A bispentalene derivative with two planar tetracoordinate carbons
dc.typeDocument TypeArtículo
dc.udla.catalogadordc.udla.catalogadorCBM
dc.udla.indexdc.udla.indexScopus
dc.udla.indexdc.udla.indexWoS
dc.identifier.doidc.identifier.doi10.1002/qua.27008
dc.facultaddc.facultadFacultad de Ingeniería y Negocios


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