Planar Hexacoordinate Carbons: Half Covalent, Half Ionic. (8th March 2021)

• Record Type: Journal Article
• Authors: Leyva‐Parra, Luis; Diego, Luz; Yañez, Osvaldo; Inostroza, Diego; Barroso, Jorge; Vásquez‐Espinal, Alejandro; Merino, Gabriel; Tiznado, William
• Is Part Of: Angewandte Chemie. Volume 133:Number 16(2021)
• Page Start: 8782
• Page End: 8786
• Publication Date: 2021-03-08
• Subjects: Hypercoordination -- Hypervalence -- Planar hexacoordinate carbon -- Planar tetracoordinate carbon; Chemistry -- Periodicals; 540
• DOI: 10.1002/ange.202100940
• Languages: English
• ISSNs: 0044-8249

Abstract

Abstract: Herein, the first global minima containing a planar hexacoordinate carbon (phC) atom are reported. The fifteen structures belong to the CE3 M3 + (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 CO3 Li3 + 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. Abstract : Fifteen global minima of the CE3 M3 + (E=S–Te and M=Li–Cs) series contain a true planar hexacoordinate carbon. The chemical bonding analyses indicate that the carbon atom is covalently bonded to three chalcogens and ionically connected to the three alkali metals.