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Exploring the potential energy surface of medium-sized aromatic polycyclic systems with embedded planar tetracoordinate carbons: A guided approach
dc.contributor.author | Autor | Inostroza, Diego | |
dc.contributor.author | Autor | Leyva-Parra, Luis | |
dc.contributor.author | Autor | Yáñez, Osvaldo | |
dc.contributor.author | Autor | Cooksy, Andrew L. | |
dc.contributor.author | Autor | Thimmakondu, Venkatesan S. | |
dc.contributor.author | Autor | Tiznado, William | |
dc.date.accessioned | Fecha ingreso | 2024-09-03T19:17:38Z | |
dc.date.available | Fecha disponible | 2024-09-03T19:17:38Z | |
dc.date.issued | Fecha publicación | 2023 | |
dc.identifier.citation | Referencia Bibliográfica | Chemistry (Switzerland), 5(3), 11 p. | |
dc.identifier.issn | ISSN | 2624-8549 | |
dc.identifier.uri | URL | http://repositorio.udla.cl/xmlui/handle/udla/1335 | |
dc.identifier.uri | URL | https://www.mdpi.com/journal/chemistry | |
dc.description.abstract | Resumen | This 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.extent | dc.format.extent | 11 páginas | |
dc.format.extent | dc.format.extent | 3.516Mb | |
dc.format.mimetype | dc.format.mimetype | ||
dc.language.iso | Lenguaje ISO | eng | |
dc.publisher | Editor | MDPI | |
dc.rights | Derechos | Creative Commons Attribution License (CC BY) | |
dc.source | Fuentes | Chemistry (Switzerland) | |
dc.subject | Palabras Claves | Planar tetracoordinate carbon | |
dc.subject | Palabras Claves | Silicon-carbon clusters | |
dc.subject | Palabras Claves | Global minima | |
dc.subject | Palabras Claves | DFT computations | |
dc.subject | Palabras Claves | Chemical bonding analysis | |
dc.subject.lcsh | dc.subject.lcsh | Aromaticidad (Química) | |
dc.title | Título | Exploring the potential energy surface of medium-sized aromatic polycyclic systems with embedded planar tetracoordinate carbons: A guided approach | |
dc.type | Tipo de Documento | Artículo | |
dc.udla.catalogador | dc.udla.catalogador | CBM | |
dc.udla.index | dc.udla.index | Emerging Sources Citation Index | |
dc.udla.index | dc.udla.index | Scopus | |
dc.udla.index | dc.udla.index | Academic Search Ultimate | |
dc.udla.index | dc.udla.index | DOAJ | |
dc.identifier.doi | dc.identifier.doi | 10.3390/chemistry5030105 | |
dc.facultad | dc.facultad | Facultad de Ingeniería y Negocios |