Planar Hexacoordinate Carbons: Half Covalent, Half Ionic

Luis Leyva-Parra, Luz Diego, Osvaldo Yañez, Diego Inostroza, Jorge Barroso, Alejandro Vásquez-Espinal, Gabriel Merino, William Tiznado

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

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.

Original languageEnglish
Pages (from-to)8700-8704
Number of pages5
JournalAngewandte Chemie - International Edition
Volume60
Issue number16
DOIs
Publication statusPublished - 12 Apr 2021

Keywords

  • Hypercoordination
  • Hypervalence
  • Planar hexacoordinate carbon
  • Planar tetracoordinate carbon

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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