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- Title
Planar Hexacoordinate Carbons: Half Covalent, Half Ionic.
- Authors
Leyva‐Parra, Luis; Diego, Luz; Yañez, Osvaldo; Inostroza, Diego; Barroso, Jorge; Vásquez‐Espinal, Alejandro; Merino, Gabriel; Tiznado, William
- Abstract
Herein, the first global minima containing a planar hexacoordinate carbon (phC) atom are reported. The fifteen structures belong to the CE3M3+ (E=S–Te and M=Li–Cs) series and satisfy both geometric and electronic criteria to be considered as a true phC. The design strategy consisted of replacing oxygen in the D3h CO3Li3+ structure with heavy and less electronegative chalcogens, inducing a negative charge on the C atom and an attractive electrostatic interaction between C and the alkali‐metal cations. The chemical bonding analyses indicate that carbon is covalently bonded to three chalcogens and ionically connected to the three alkali metals.
- Subjects
ELECTROSTATIC interaction; ANALYTICAL chemistry; CHALCOGENS; CHEMICAL bonds; CARBON; RUBIDIUM
- Publication
Angewandte Chemie, 2021, Vol 133, Issue 16, p8782
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.202100940