Analysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon
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Fecha
2021-12
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Facultad/escuela
Idioma
en
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MDPI
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Licencia CC
Attribution 4.0 International
CC BY 4.0
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Licencia CC
https://creativecommons.org/licenses/by/4.0/
Resumen
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. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.
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Indexación: Scopus.
Palabras clave
Chemical bonding, Clusters, Current density analysis, Electron delocalization, Electron localization function (ELF), Local and global aromaticity, Orbital localization, Planar tetracoordinate carbon (ptC)
Citación
Chemistry (Switzerland), Volume 3, Issue 4, Pages 1101 - 1112, December 2021
DOI
10.3390/chemistry3040080