(C5M2-n)(n-) (M = Li, Na, K, and n = 0, 1, 2). A new family of molecules containing planar tetracoordinate carbons

Gabriel Merino; Miguel A Méndez-Rojas; Alberto Vela

doi:10.1021/ja034307k

(C5M2-n)(n-) (M = Li, Na, K, and n = 0, 1, 2). A new family of molecules containing planar tetracoordinate carbons

J Am Chem Soc. 2003 May 21;125(20):6026-7. doi: 10.1021/ja034307k.

Authors

Gabriel Merino¹, Miguel A Méndez-Rojas, Alberto Vela

Affiliation

¹ Departamento de Química, Centro de Investigación y de Estudios Avanzados, A. P. 14-740, C. P. 07000, México D.F, Mexico.

PMID: 12785811
DOI: 10.1021/ja034307k

Abstract

By highly correlated ab initio methods and DFT calculations, we have shown that alkaline metals can stabilize planar tetracoordinate carbon-containing molecules with the C(C4) skeleton. This family of molecules is C5M2, where M is an alkaline metal. The stability of these compounds is rationalized in terms of the delocalization of the p-orbital perpendicular to the molecular plane, the global hardness, and the electrophilicity. The analysis of several molecular scalar fields shows that the bonding between the C52- dianion and the metals is strongly ionic. The structures reported are the first examples with a planar tetracoordinate carbon, surrounded by carbon atoms, and stabilized, only, by electronic factors.