Analysis of Local and Global Aromaticity in Si<sub>3</sub>C<sub>5</sub> and Si<sub>4</sub>C<sub>8</sub> Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon

The minimum energy structures of the Si<sub>3</sub>C<sub>5</sub> and Si<sub>4</sub>C<sub>8</sub> clusters are planar and contain planar tetracoordinate carbons (ptCs). These species have been classified, qualitatively, as global (π) and local (σ) aroma...

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Bibliographic Details
Main Authors: Juan J. Torres-Vega, Diego R. Alcoba, Ofelia B. Oña, Alejandro Vásquez-Espinal, Rodrigo Báez-Grez, Luis Lain, Alicia Torre, Víctor García, William Tiznado
Format: Article
Language:English
Published: MDPI AG 2021-09-01
Series:Chemistry
Subjects:
Online Access:https://www.mdpi.com/2624-8549/3/4/80
Description
Summary:The minimum energy structures of the Si<sub>3</sub>C<sub>5</sub> and Si<sub>4</sub>C<sub>8</sub> 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.
ISSN:2624-8549