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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.accessioned2024-04-10T01:27:58Z
dc.date.available2024-04-10T01:27:58Z
dc.date.issued2023
dc.identifier10.3390/atoms11030056
dc.identifier.issn22182004
dc.identifier.urihttps://hdl.handle.net/20.500.12728/10607
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.es_ES
dc.description.sponsorshipAgenția Națională pentru Cercetare și Dezvoltare, ANCD; Fondo Nacional de Desarrollo Científico y Tecnológico, FONDECYT, (1211128, 1221019); Agencia Nacional de Investigación y Desarrollo, ANIDes_ES
dc.language.isoenes_ES
dc.publisherMDPIes_ES
dc.subjectchemical bonding analysises_ES
dc.subjectDFT computationses_ES
dc.subjectglobal minimaes_ES
dc.subjectkinetic stabilityes_ES
dc.subjectplanar hexacoordinate carbones_ES
dc.titleSearching for Systems with Planar Hexacoordinate Carbonses_ES
dc.typeArticlees_ES


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