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Article

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

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Centro de Investigaciones Tecnológicas, Biomédicas y Medioambientales, Calle José Santos Chocano 199, Urb. San Joaquín, Callao 07006, Peru
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Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires 1428, Argentina
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Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, Buenos Aires 1428, Argentina
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Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, La Plata 1900, Argentina
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Computational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, Santiago 8370251, Chile
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Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, Spain
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Departamento Académico de Fisicoquímica, Facultad de Química e Ingeniería Química, Universidad Nacional Mayor de San Marcos, Lima 15004, Peru
*
Authors to whom correspondence should be addressed.
Academic Editors: Andrea Peluso and Guglielmo Monaco
Chemistry 2021, 3(4), 1101-1112; https://doi.org/10.3390/chemistry3040080
Received: 20 August 2021 / Revised: 14 September 2021 / Accepted: 17 September 2021 / Published: 25 September 2021
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. View Full-Text
Keywords: clusters; planar tetracoordinate carbon (ptC); local and global aromaticity; chemical bonding; orbital localization; electron localization function (ELF); electron delocalization; current density analysis clusters; planar tetracoordinate carbon (ptC); local and global aromaticity; chemical bonding; orbital localization; electron localization function (ELF); electron delocalization; current density analysis
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MDPI and ACS Style

Torres-Vega, J.J.; Alcoba, D.R.; Oña, O.B.; Vásquez-Espinal, A.; Báez-Grez, R.; Lain, L.; Torre, A.; García, V.; Tiznado, W. Analysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon. Chemistry 2021, 3, 1101-1112. https://doi.org/10.3390/chemistry3040080

AMA Style

Torres-Vega JJ, Alcoba DR, Oña OB, Vásquez-Espinal A, Báez-Grez R, Lain L, Torre A, García V, Tiznado W. Analysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon. Chemistry. 2021; 3(4):1101-1112. https://doi.org/10.3390/chemistry3040080

Chicago/Turabian Style

Torres-Vega, Juan J., Diego R. Alcoba, Ofelia B. Oña, Alejandro Vásquez-Espinal, Rodrigo Báez-Grez, Luis Lain, Alicia Torre, Víctor García, and William Tiznado. 2021. "Analysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon" Chemistry 3, no. 4: 1101-1112. https://doi.org/10.3390/chemistry3040080

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