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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| Format: | Article |
| Language: | English |
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MDPI AG
2021-09-01
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| Series: | Chemistry |
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| Online Access: | https://www.mdpi.com/2624-8549/3/4/80 |
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| author | Juan J. Torres-Vega Diego R. Alcoba Ofelia B. Oña Alejandro Vásquez-Espinal Rodrigo Báez-Grez Luis Lain Alicia Torre Víctor García William Tiznado |
| author_facet | Juan J. Torres-Vega Diego R. Alcoba Ofelia B. Oña Alejandro Vásquez-Espinal Rodrigo Báez-Grez Luis Lain Alicia Torre Víctor García William Tiznado |
| author_sort | Juan J. Torres-Vega |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T04:24:37Z |
| format | Article |
| id | doaj.art-37508183ecc3474b94a3ab1d5953fcae |
| institution | Directory Open Access Journal |
| issn | 2624-8549 |
| language | English |
| last_indexed | 2024-03-10T04:24:37Z |
| publishDate | 2021-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Chemistry |
| spelling | doaj.art-37508183ecc3474b94a3ab1d5953fcae2023-11-23T07:40:51ZengMDPI AGChemistry2624-85492021-09-01341101111210.3390/chemistry3040080Analysis 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 CarbonJuan J. Torres-Vega0Diego R. Alcoba1Ofelia B. Oña2Alejandro Vásquez-Espinal3Rodrigo Báez-Grez4Luis Lain5Alicia Torre6Víctor García7William Tiznado8Centro de Investigaciones Tecnológicas, Biomédicas y Medioambientales, Calle José Santos Chocano 199, Urb. San Joaquín, Callao 07006, PeruDepartamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires 1428, ArgentinaInstituto 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, ArgentinaComputational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, Santiago 8370251, ChileComputational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, Santiago 8370251, ChileDepartamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, SpainDepartamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, E-48080 Bilbao, SpainDepartamento Académico de Fisicoquímica, Facultad de Química e Ingeniería Química, Universidad Nacional Mayor de San Marcos, Lima 15004, PeruComputational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, Santiago 8370251, ChileThe 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.https://www.mdpi.com/2624-8549/3/4/80clustersplanar tetracoordinate carbon (ptC)local and global aromaticitychemical bondingorbital localizationelectron localization function (ELF) |
| spellingShingle | Juan J. Torres-Vega Diego R. Alcoba Ofelia B. Oña Alejandro Vásquez-Espinal Rodrigo Báez-Grez Luis Lain Alicia Torre Víctor García William Tiznado 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 Chemistry clusters planar tetracoordinate carbon (ptC) local and global aromaticity chemical bonding orbital localization electron localization function (ELF) |
| title | 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| topic | clusters planar tetracoordinate carbon (ptC) local and global aromaticity chemical bonding orbital localization electron localization function (ELF) |
| url | https://www.mdpi.com/2624-8549/3/4/80 |
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