Analysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon

Vista sencilla de ítem
dc.contributor.authorTorres-Vega, Juan J.
dc.contributor.authorAlcoba, Diego R.
dc.contributor.authorOña, Ofelia B.
dc.contributor.authorVásquez-Espinal, Alejandro
dc.contributor.authorBáez-Grez, Rodrigo
dc.contributor.authorLain, Luis
dc.contributor.authorTorre, Alicia
dc.contributor.authorGarcía, Víctor
dc.contributor.authorTiznado, William
dc.date.accessioned2025-02-03T14:29:19Z
dc.date.available2025-02-03T14:29:19Z
dc.date.issued2021-12
dc.descriptionIndexación: Scopus.
dc.description.abstractThe 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. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.
dc.description.urihttps://www.mdpi.com/2624-8549/3/4/80
dc.identifier.citationChemistry (Switzerland), Volume 3, Issue 4, Pages 1101 - 1112, December 2021
dc.identifier.doi10.3390/chemistry3040080
dc.identifier.issn2624-8549
dc.identifier.urihttps://repositorio.unab.cl/handle/ria/63439
dc.language.isoen
dc.publisherMDPI
dc.rights.licenseAttribution 4.0 International CC BY 4.0 Deed
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectChemical bonding
dc.subjectClusters
dc.subjectCurrent density analysis
dc.subjectElectron delocalization
dc.subjectElectron localization function (ELF)
dc.subjectLocal and global aromaticity
dc.subjectOrbital localization
dc.subjectPlanar tetracoordinate carbon (ptC)
dc.titleAnalysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon
dc.typeArtículo
Archivos
Bloque original
Mostrando 1 - 1 de 1
No hay miniatura disponible
Nombre:
Torres_Analysis_of_local_and_global.pdf
Tamaño:
1.59 MB
Formato:
Adobe Portable Document Format
Descripción:
TEXTO COMPLETO EN INGLÉS
Descargar
Bloque de licencias
Mostrando 1 - 1 de 1
No hay miniatura disponible
Nombre:
license.txt
Tamaño:
1.71 KB
Formato:
Item-specific license agreed upon to submission
Descripción:
Descargar
Colecciones
FCE - Artículos de Revista