Analysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon
dc.contributor.author | Torres Vega, Juan J. | |
dc.contributor.author | Alcoba, Diego R. | |
dc.contributor.author | Oña, Ofelia B. | |
dc.contributor.author | Vásquez Espinal, Alejandro | |
dc.contributor.author | Báez Grez, Rodrigo | |
dc.contributor.author | Laín Pérez, Luis | |
dc.contributor.author | Torre García, Alicia | |
dc.contributor.author | García, Víctor | |
dc.contributor.author | Tiznado, William | |
dc.date.accessioned | 2021-12-27T10:40:43Z | |
dc.date.available | 2021-12-27T10:40:43Z | |
dc.date.issued | 2021-09-25 | |
dc.identifier.citation | Chemistry 3(4) : 1101-1112 (2021) | es_ES |
dc.identifier.issn | 2624-8549 | |
dc.identifier.uri | http://hdl.handle.net/10810/54736 | |
dc.description.abstract | The minimum energy structures of the Si3C5 and Si4C8 clusters are planar and contain planar tetracoordinate carbons (ptCs). These species have been classified, qualitatively, as global (π) and local (σ) aromatics according to the adaptive natural density partitioning (AdNDP) method, which is an orbital localization method. This work evaluates these species’ aromaticity, focusing on confirming and quantifying their global and local aromatic character. For this purpose, we use an orbital localization method based on the partitioning of the molecular space according to the topology of the electronic localization function (LOC-ELF). In addition, the magnetically induced current density is analyzed. The LOC-ELF-based analysis coincides with the AdNDP study (double aromaticity, global, and local). Moreover, the current density analysis detects global and local ring currents. The strength of the global and local current circuit is significant, involving 4n + 2 π- and σ-electrons, respectively. The latter implicates the Si-ptC-Si fragment, which would be related to the 3c-2e σ-bond detected by the orbital localization methods in this fragment. | es_ES |
dc.description.sponsorship | This research was funded by FONDECYT, grant number 1211128, the Universidad de Buenos Aires (Argentina), grant number 20020150100157BA, the Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina), grant numbers PIP 11220130100377CO and PIP 11220130100311CO, and the Agencia Nacional de Promoción Científica y Tecnológica (Argentina), grant number PICT201-0381. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | MDPI | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | |
dc.subject | clusters | es_ES |
dc.subject | planar tetracoordinate carbon (ptC) | es_ES |
dc.subject | local and global aromaticity | es_ES |
dc.subject | chemical bonding | es_ES |
dc.subject | orbital localization | es_ES |
dc.subject | electron localization function (ELF) | es_ES |
dc.subject | electron delocalization | es_ES |
dc.subject | current density analysis | es_ES |
dc.title | Analysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.date.updated | 2021-12-23T15:06:20Z | |
dc.rights.holder | © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). | es_ES |
dc.relation.publisherversion | https://www.mdpi.com/2624-8549/3/4/80 | es_ES |
dc.identifier.doi | 10.3390/chemistry3040080 | |
dc.departamentoes | Química física | |
dc.departamentoeu | Kimika fisikoa |
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Except where otherwise noted, this item's license is described as © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).