Show simple item record

dc.contributor.authorAuthorInostroza, Diego
dc.contributor.authorAuthorLeyva-Parra, Luis
dc.contributor.authorAuthorYáñez, Osvaldo
dc.contributor.authorAuthorCooksy, Andrew L.
dc.contributor.authorAuthorThimmakondu, Venkatesan S.
dc.contributor.authorAuthorTiznado, William
dc.date.accessionedDate Accessioned2024-09-03T19:17:38Z
dc.date.availableDate Available2024-09-03T19:17:38Z
dc.date.issuedDate Issued2023
dc.identifier.citationReferencia BibliográficaChemistry (Switzerland), 5(3), 11 p.
dc.identifier.issnISSN2624-8549
dc.identifier.uriURIhttp://repositorio.udla.cl/xmlui/handle/udla/1335
dc.identifier.uriURIhttps://www.mdpi.com/journal/chemistry
dc.description.abstractAbstractThis study scrutinizes the complexities of designing and exploring the potential energy surfaces of systems containing more than twenty atoms with planar tetracoordinate carbons (ptCs). To tackle this issue, we utilized an established design rule to design a Naphtho [1,2-b:3,4-b′:5,6-b″:7,8-b′′′]tetrathiophene derivative computationally. This process began with substituting S atoms with CH− units, then replacing three sequential protons with two Si2+ units in the resultant polycyclic aromatic hydrocarbon polyanion. Despite not representing the global minimum, the newly designed Si8C22 system with four ptCs provided valuable insights into strategic design and potential energy surface exploration. Our results underscore the importance of employing adequate methodologies to confirm the stability of newly designed molecular structures containing planar hypercoordinate carbons.
dc.format.extentdc.format.extent11 páginas
dc.format.extentdc.format.extent3.516Mb
dc.format.mimetypedc.format.mimetypePDF
dc.language.isoLanguage ISOeng
dc.publisherPublisherMDPI
dc.rightsRightsCreative Commons Attribution License (CC BY)
dc.sourceSourcesChemistry (Switzerland)
dc.subjectSubjectPlanar tetracoordinate carbon
dc.subjectSubjectSilicon-carbon clusters
dc.subjectSubjectGlobal minima
dc.subjectSubjectDFT computations
dc.subjectSubjectChemical bonding analysis
dc.subject.lcshdc.subject.lcshAromaticidad (Química)
dc.titleTitleExploring the potential energy surface of medium-sized aromatic polycyclic systems with embedded planar tetracoordinate carbons: A guided approach
dc.typeDocument TypeArtículo
dc.udla.catalogadordc.udla.catalogadorCBM
dc.udla.indexdc.udla.indexEmerging Sources Citation Index
dc.udla.indexdc.udla.indexScopus
dc.udla.indexdc.udla.indexAcademic Search Ultimate
dc.udla.indexdc.udla.indexDOAJ
dc.identifier.doidc.identifier.doi10.3390/chemistry5030105
dc.facultaddc.facultadFacultad de Ingeniería y Negocios


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record