Title
Analysis of Local and Global Aromaticity in Si<inf>3</inf>C<inf>5</inf> and Si<inf>4</inf>C<inf>8</inf> Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon
Date Issued
01 December 2021
Access level
open access
Resource Type
journal article
Author(s)
Alcoba D.R.
Oña O.B.
Vásquez-Espinal A.
Báez-Grez R.
Lain L.
Torre A.
García V.
Tiznado W.
Universidad Andres Bello
Publisher(s)
MDPI
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.
Start page
1101
End page
1112
Volume
3
Issue
4
Language
English
OCDE Knowledge area
Electroquímica
Química orgánica
Subjects
Scopus EID
2-s2.0-85125771479
Source
Chemistry (Switzerland)
ISSN of the container
26248549
DOI of the container
10.3390/chemistry3040080
Source funding
Agenția Națională pentru Cercetare și Dezvoltare
Sponsor(s)
Acknowledgments: We thank the financial support of the National Agency for Research and Development (ANID) through FONDECYT project 1211128 (W.T.) R.B-G. acknowledge the financial support of FONDECYT Postdoctorado 3210037. Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02). D.R.A. acknowledges the financial support from the Universidad de Buenos Aires (Grant No. 20020150100157BA). D.R.A. and O.B.O. acknowledge the financial support from the Consejo Nacional de Investigaciones Científicas y Técnicas (Grant Nos. PIP 11220130100377CO and PIP 11220130100311CO), and the Agencia Nacional de Promoción Científica y Tecnológica (Grant No. PICT201-0381), Argentina.
Acknowledgments: We thank the financial support of the National Agency for Research and Development (ANID) through FONDECYT project 1211128 (W.T.) R.B-G. acknowledge the financial support of FONDECYT Postdoctorado 3210037. Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02). D.R.A. acknowledges the financial support from the Universidad de Buenos Aires (Grant No. 20020150100157BA). D.R.A. and O.B.O. acknowledge the financial support from the Consejo Nacional de Investigaciones Científicas y Técnicas (Grant Nos. PIP 11220130100377CO and PIP 11220130100311CO), and the Agencia Nacional de Promoción Científica y Tecnológica (Grant No. PICT201-0381), Argentina.
Sources of information:
Directorio de Producción Científica
Scopus