Planar Hexacoordinate Carbons: Half Covalent, Half Ionic
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Archivos
Fecha
2021-04
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
John Wiley and Sons Inc
Nombre de Curso
Licencia CC
Licencia CC
Resumen
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. © 2021 Wiley-VCH GmbH
Notas
Indexación Scopus
Palabras clave
Boron, Natural Density, Global Minimum, Planar hexacoordinate carbon, Planar tetracoordinate carbon
Citación
Angewandte Chemie - International Edition, Volume 60, Issue 16, 12 April 2021, Pages 8700-8704
DOI
10.1002/anie.202100940