dc.contributor.author | Author | Inostroza, Diego | |
dc.contributor.author | Author | Leyva-Parra, Luis | |
dc.contributor.author | Author | Yañez, Osvaldo | |
dc.contributor.author | Author | Cruz, J. César | |
dc.contributor.author | Author | Garza, Jorge | |
dc.contributor.author | Author | García, Víctor | |
dc.contributor.author | Author | Thimmakondu, Venkatesan S. | |
dc.contributor.author | Author | Ceron, Maria L. | |
dc.contributor.author | Author | Tiznado, William | |
dc.date.accessioned | Date Accessioned | 2024-09-03T19:17:44Z | |
dc.date.available | Date Available | 2024-09-03T19:17:44Z | |
dc.date.issued | Date Issued | 2023 | |
dc.identifier.citation | Referencia Bibliográfica | The International Journal of Quantum Chemistry, 123, (1), 9 p. | |
dc.identifier.issn | ISSN | 1097-461X | |
dc.identifier.uri | URI | http://repositorio.udla.cl/xmlui/handle/udla/1353 | |
dc.identifier.uri | URI | https://onlinelibrary.wiley.com/journal/1097461x | |
dc.description.abstract | Abstract | Here we show that substituting the ten protons in the dianion of a bispentalene derivative (C18H102−) by six Si2+ dications produces a minimum energy structure with two planar tetracoordinate carbons (ptC). In Si6C18, the ptCs are embedded in the terminal C5 pentagonal rings and participate in a three-center, two-electron (3c-2e) Si-ptC-Si σ-bond. Our exploration of the potential energy surface identifies a triphenylene derivative as the putative global minimum. Nevertheless, robustness to Born–Oppenheimer molecular dynamics (BOMD) simulations at 900 and 1500 K supports bispentalene derivative kinetic stability. Chemical bonding analysis reveals ten delocalized π-bonds, which, according to Hückel's 4n + 2 π-electron rule, would classify it as an aromatic system. Magnetically induced current density analysis reveals the presence of intense local paratropic currents and a weakly global diatropic current, the latter agreeing with the possible global aromatic character of this specie. | |
dc.format.extent | dc.format.extent | 9 páginas | |
dc.format.extent | dc.format.extent | 2.245Mb | |
dc.format.mimetype | dc.format.mimetype | PDF | |
dc.language.iso | Language ISO | eng | |
dc.publisher | Publisher | Wiley Periodicals, LLC. | |
dc.source | Sources | International Journal of Quantum Chemistry | |
dc.subject | Subject | Chemical bonding analysis | |
dc.subject | Subject | DFT computations | |
dc.subject | Subject | DFT computations | |
dc.subject | Subject | Global minimum | |
dc.subject | Subject | Planar tetracoordinate carbon | |
dc.subject | Subject | Silicon-carbon clusters | |
dc.title | Title | Si6C18: A bispentalene derivative with two planar tetracoordinate carbons | |
dc.type | Document Type | Artículo | |
dc.udla.catalogador | dc.udla.catalogador | CBM | |
dc.udla.index | dc.udla.index | Scopus | |
dc.udla.index | dc.udla.index | WoS | |
dc.identifier.doi | dc.identifier.doi | 10.1002/qua.27008 | |
dc.facultad | dc.facultad | Facultad de Ingeniería y Negocios | |