(C5M2-n)(n-) (M = Li, Na, K, and n = 0, 1, 2). A new family of molecules containing planar tetracoordinate carbons.
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.
Merino
Gabriel
G
Departamento de Química, Centro de Investigación y de Estudios Avanzados, A. P. 14-740, C. P. 07000, México D.F, Mexico.
Méndez-Rojas
Miguel A
MA
Vela
Alberto
A