Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters
Recently, we reported a series of global minima whose structures consist of carbon rings decorated with heavier group 14 elements. Interestingly, these structures feature planar tetracoordinate carbons (ptCs) and result from the replacement of five or six protons (H<sup>+</sup>) from the...
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MDPI AG
2022-02-01
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| author | Luis Leyva-Parra Diego Inostroza Osvaldo Yañez Julio César Cruz Jorge Garza Víctor García William Tiznado |
| author_facet | Luis Leyva-Parra Diego Inostroza Osvaldo Yañez Julio César Cruz Jorge Garza Víctor García William Tiznado |
| author_sort | Luis Leyva-Parra |
| collection | DOAJ |
| description | Recently, we reported a series of global minima whose structures consist of carbon rings decorated with heavier group 14 elements. Interestingly, these structures feature planar tetracoordinate carbons (ptCs) and result from the replacement of five or six protons (H<sup>+</sup>) from the cyclopentadienyl anion (C<sub>5</sub>H<sub>5</sub><sup>−</sup>) or the pentalene dianion (C<sub>8</sub>H<sub>6</sub><sup>2−</sup>) by three or four E<sup>2+</sup> dications (E = Si–Pb), respectively. The silicon derivatives of these series are the Si<sub>3</sub>C<sub>5</sub> and Si<sub>4</sub>C<sub>8</sub> clusters. Here we show that ptC persists in some clusters with an equivalent number of C and Si atoms, i.e., Si<sub>5</sub>C<sub>5</sub>, Si<sub>8</sub>C<sub>8</sub>, and Si<sub>9</sub>C<sub>9</sub>. In all these species, the ptC is embedded in a pentagonal C<sub>5</sub> ring and participates in a three-center, two-electron (3c-2e) Si-ptC-Si σ-bond. Furthermore, these clusters are π-aromatic species according to chemical bonding analysis and magnetic criteria. |
| first_indexed | 2024-03-09T20:06:31Z |
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| id | doaj.art-290d9395589e4eeb92185ff03385dd95 |
| institution | Directory Open Access Journal |
| issn | 2218-2004 |
| language | English |
| last_indexed | 2024-03-09T20:06:31Z |
| publishDate | 2022-02-01 |
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| series | Atoms |
| spelling | doaj.art-290d9395589e4eeb92185ff03385dd952023-11-24T00:28:19ZengMDPI AGAtoms2218-20042022-02-011012710.3390/atoms10010027Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon ClustersLuis Leyva-Parra0Diego Inostroza1Osvaldo Yañez2Julio César Cruz3Jorge Garza4Víctor García5William Tiznado6Computational and Theoretical Chemistry Group, Departamento de Ciencias Química, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, Santiago 8370251, ChileComputational and Theoretical Chemistry Group, Departamento de Ciencias Química, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, Santiago 8370251, ChileCenter of New Drugs for Hypertension (CENDHY), Santiago 8380494, ChileDepartamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, Mexico City 09340, MexicoDepartamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, Mexico City 09340, MexicoFacultad de Química e Ingeniería Química, Universidad Nacional Mayor de San Marcos, Lima 15004, PeruComputational and Theoretical Chemistry Group, Departamento de Ciencias Química, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, Santiago 8370251, ChileRecently, we reported a series of global minima whose structures consist of carbon rings decorated with heavier group 14 elements. Interestingly, these structures feature planar tetracoordinate carbons (ptCs) and result from the replacement of five or six protons (H<sup>+</sup>) from the cyclopentadienyl anion (C<sub>5</sub>H<sub>5</sub><sup>−</sup>) or the pentalene dianion (C<sub>8</sub>H<sub>6</sub><sup>2−</sup>) by three or four E<sup>2+</sup> dications (E = Si–Pb), respectively. The silicon derivatives of these series are the Si<sub>3</sub>C<sub>5</sub> and Si<sub>4</sub>C<sub>8</sub> clusters. Here we show that ptC persists in some clusters with an equivalent number of C and Si atoms, i.e., Si<sub>5</sub>C<sub>5</sub>, Si<sub>8</sub>C<sub>8</sub>, and Si<sub>9</sub>C<sub>9</sub>. In all these species, the ptC is embedded in a pentagonal C<sub>5</sub> ring and participates in a three-center, two-electron (3c-2e) Si-ptC-Si σ-bond. Furthermore, these clusters are π-aromatic species according to chemical bonding analysis and magnetic criteria.https://www.mdpi.com/2218-2004/10/1/27planar tetracoordinate carbonclustersglobal minimaDFT computationschemical bonding analysisaromaticity |
| spellingShingle | Luis Leyva-Parra Diego Inostroza Osvaldo Yañez Julio César Cruz Jorge Garza Víctor García William Tiznado Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters Atoms planar tetracoordinate carbon clusters global minima DFT computations chemical bonding analysis aromaticity |
| title | Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters |
| title_full | Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters |
| title_fullStr | Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters |
| title_full_unstemmed | Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters |
| title_short | Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters |
| title_sort | persistent planar tetracoordinate carbon in global minima structures of silicon carbon clusters |
| topic | planar tetracoordinate carbon clusters global minima DFT computations chemical bonding analysis aromaticity |
| url | https://www.mdpi.com/2218-2004/10/1/27 |
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