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dc.contributor.authorAuthorInostroza, Diego
dc.contributor.authorAuthorLeyva-Parra, Luis
dc.contributor.authorAuthorYañez, Osvaldo
dc.contributor.authorAuthorSolar-Encinas, José
dc.contributor.authorAuthorVásquez-Espinal, Alejandro
dc.contributor.authorAuthorValenzuela, Maria Luisa
dc.contributor.authorAuthorTiznado, William
dc.date.accessionedDate Accessioned2024-09-03T19:17:42Z
dc.date.availableDate Available2024-09-03T19:17:42Z
dc.date.issuedDate Issued2023
dc.identifier.citationReferencia BibliográficaAtoms, 11(3), 10 p.
dc.identifier.issnISSN2218-2004
dc.identifier.uriURIhttp://repositorio.udla.cl/xmlui/handle/udla/1347
dc.identifier.uriURIhttps://www.mdpi.com/journal/atoms
dc.description.abstractAbstractHere, we present evidence that the D2h M2C50/2+ (M = Li-K, Be-Ca, Al-In, and Zn) species comprises planar hexacoordinate carbon (phC) structures that exhibit four covalent and two electrostatic interactions. These findings have been made possible using evolutionary methods for exploring the potential energy surface (AUTOMATON program) and the Interacting Quantum Atoms (IQA) methodology, which support the observed bonding interactions. It is worth noting, however, that these structures are not the global minimum. Nonetheless, incorporating two cyclopentadienyl anion ligands (Cp) into the CaC52+ system has enhanced the relative stability of the phC isomer. Moreover, cycloparaphenylene ([8]CPP) provides system protection and kinetic stability. These results indicate that using appropriate ligands presents a promising approach for expanding the chemistry of phC species.
dc.format.extentdc.format.extent10 páginas
dc.format.extentdc.format.extent2.670Mb
dc.format.mimetypedc.format.mimetypePDF
dc.language.isoLanguage ISOeng
dc.publisherPublisherMDPI
dc.rightsRightsCreative Commons Attribution License (CC BY)
dc.sourceSourcesAtoms
dc.subjectSubjectChemical bonding analysis
dc.subjectSubjectDFT computations
dc.subjectSubjectGlobal minima
dc.subjectSubjectKinetic stability
dc.titleTitleSearching for systems with planar hexacoordinate carbons
dc.typeDocument TypeArtículo
dc.udla.catalogadordc.udla.catalogadorCBM
dc.udla.indexdc.udla.indexWoS
dc.udla.indexdc.udla.indexFATCAT
dc.udla.indexdc.udla.indexDOAJ
dc.udla.indexdc.udla.indexMIRABEL
dc.udla.indexdc.udla.indexPUBMED
dc.udla.indexdc.udla.indexROAD
dc.udla.indexdc.udla.indexScopus
dc.udla.indexdc.udla.indexTHE KEEPERS
dc.udla.indexdc.udla.indexZDB
dc.udla.indexdc.udla.indexWIKIDATA
dc.identifier.doidc.identifier.doi10.3390/atoms11030056
dc.facultaddc.facultadFacultad de Ingeniería y Negocios


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