dc.contributor.author | Author | Inostroza, Diego | |
dc.contributor.author | Author | Leyva-Parra, Luis | |
dc.contributor.author | Author | Yañez, Osvaldo | |
dc.contributor.author | Author | Solar-Encinas, José | |
dc.contributor.author | Author | Vásquez-Espinal, Alejandro | |
dc.contributor.author | Author | Valenzuela, Maria Luisa | |
dc.contributor.author | Author | Tiznado, William | |
dc.date.accessioned | Date Accessioned | 2024-09-03T19:17:42Z | |
dc.date.available | Date Available | 2024-09-03T19:17:42Z | |
dc.date.issued | Date Issued | 2023 | |
dc.identifier.citation | Referencia Bibliográfica | Atoms, 11(3), 10 p. | |
dc.identifier.issn | ISSN | 2218-2004 | |
dc.identifier.uri | URI | http://repositorio.udla.cl/xmlui/handle/udla/1347 | |
dc.identifier.uri | URI | https://www.mdpi.com/journal/atoms | |
dc.description.abstract | Abstract | Here, 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.extent | dc.format.extent | 10 páginas | |
dc.format.extent | dc.format.extent | 2.670Mb | |
dc.format.mimetype | dc.format.mimetype | PDF | |
dc.language.iso | Language ISO | eng | |
dc.publisher | Publisher | MDPI | |
dc.rights | Rights | Creative Commons Attribution License (CC BY) | |
dc.source | Sources | Atoms | |
dc.subject | Subject | Chemical bonding analysis | |
dc.subject | Subject | DFT computations | |
dc.subject | Subject | Global minima | |
dc.subject | Subject | Kinetic stability | |
dc.title | Title | Searching for systems with planar hexacoordinate carbons | |
dc.type | Document Type | Artículo | |
dc.udla.catalogador | dc.udla.catalogador | CBM | |
dc.udla.index | dc.udla.index | WoS | |
dc.udla.index | dc.udla.index | FATCAT | |
dc.udla.index | dc.udla.index | DOAJ | |
dc.udla.index | dc.udla.index | MIRABEL | |
dc.udla.index | dc.udla.index | PUBMED | |
dc.udla.index | dc.udla.index | ROAD | |
dc.udla.index | dc.udla.index | Scopus | |
dc.udla.index | dc.udla.index | THE KEEPERS | |
dc.udla.index | dc.udla.index | ZDB | |
dc.udla.index | dc.udla.index | WIKIDATA | |
dc.identifier.doi | dc.identifier.doi | 10.3390/atoms11030056 | |
dc.facultad | dc.facultad | Facultad de Ingeniería y Negocios | |