Searching for Systems with Planar Hexacoordinate Carbons

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dc.contributor.authorInostroza, Diego
dc.contributor.authorLeyva-Parra, Luis
dc.contributor.authorYañez, Osvaldo
dc.contributor.authorSolar-Encinas, José
dc.contributor.authorVásquez-Espinal, Alejandro
dc.contributor.authorValenzuela, Maria Luisa
dc.contributor.authorTiznado, William
dc.date.accessioned2024-10-04T12:01:19Z
dc.date.available2024-10-04T12:01:19Z
dc.date.issued2023-03
dc.descriptionIndexación: Scopus
dc.description.abstractHere, 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. © 2023 by the authors.
dc.description.urihttps://www.mdpi.com/2218-2004/11/3/56
dc.identifier.citationAtoms. Volume 11, Issue 3. March 2023. Article number 56
dc.identifier.doi10.3390/atoms11030056
dc.identifier.issn2218-2004
dc.identifier.urihttps://repositorio.unab.cl/handle/ria/60993
dc.language.isoen
dc.publisherMDPI
dc.rights.licenseCC BY 4.0 Attribution 4.0 International Deed
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectChemical Bonding Analysis
dc.subjectDFT Computations
dc.subjectGlobal Minima
dc.subjectKinetic Stability
dc.subjectPlanar Hexacoordinate Carbon
dc.titleSearching for Systems with Planar Hexacoordinate Carbons
dc.typeArtículo
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