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Article

Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters

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Computational and Theoretical Chemistry Group, Departamento de Ciencias Química, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, Santiago 8370251, Chile
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Facultad de Ciencias Exactas, Programa de Doctorado en Fisicoquímica Molecular, Universidad Andres Bello, Santiago 8370251, Chile
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Center of New Drugs for Hypertension (CENDHY), Santiago 8380494, Chile
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Department of Pharmaceutical Science and Technology, School of Chemical and Pharmaceutical Sciences, Universidad de Chile, Santiago 8380494, Chile
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Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, Mexico City 09340, Mexico
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Facultad de Química e Ingeniería Química, Universidad Nacional Mayor de San Marcos, Lima 15004, Peru
*
Authors to whom correspondence should be addressed.
Academic Editors: Venkatesan S. Thimmakondu and Krishnan Thirumoorthy
Atoms 2022, 10(1), 27; https://doi.org/10.3390/atoms10010027
Received: 15 January 2022 / Revised: 16 February 2022 / Accepted: 21 February 2022 / Published: 28 February 2022
(This article belongs to the Special Issue Planar Tetracoordinate Carbon—Fifty Years and Beyond)
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+) from the cyclopentadienyl anion (C5H5) or the pentalene dianion (C8H62−) by three or four E2+ dications (E = Si–Pb), respectively. The silicon derivatives of these series are the Si3C5 and Si4C8 clusters. Here we show that ptC persists in some clusters with an equivalent number of C and Si atoms, i.e., Si5C5, Si8C8, and Si9C9. In all these species, the ptC is embedded in a pentagonal C5 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. View Full-Text
Keywords: planar tetracoordinate carbon; clusters; global minima; DFT computations; chemical bonding analysis; aromaticity planar tetracoordinate carbon; clusters; global minima; DFT computations; chemical bonding analysis; aromaticity
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MDPI and ACS Style

Leyva-Parra, L.; Inostroza, D.; Yañez, O.; Cruz, J.C.; Garza, J.; García, V.; Tiznado, W. Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters. Atoms 2022, 10, 27. https://doi.org/10.3390/atoms10010027

AMA Style

Leyva-Parra L, Inostroza D, Yañez O, Cruz JC, Garza J, García V, Tiznado W. Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters. Atoms. 2022; 10(1):27. https://doi.org/10.3390/atoms10010027

Chicago/Turabian Style

Leyva-Parra, Luis, Diego Inostroza, Osvaldo Yañez, Julio C. Cruz, Jorge Garza, Víctor García, and William Tiznado. 2022. "Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters" Atoms 10, no. 1: 27. https://doi.org/10.3390/atoms10010027

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