Planar Hypercoordinate Carbons in Alkali Metal Decorated CE3 2- and CE2 2- Dianions.

ABSTRACT

After exploring the potential energy surfaces of Mm CE2 p (E=S-Te, M=Li-Cs, m=2, 3 and p=m-2) and Mn CE3 q (E=S-Te, M=Li-Cs, n=1, 2, q=n-2) combinations, we introduce 38 new global minima containing a planar hypercoordinate carbon atom (24 with a planar tetracoordinate carbon and 14 with a planar pentacoordinate carbon). These exotic clusters result from the decoration of V-shaped CE2 2- and Y-shaped CE3 2- dianions, respectively, with alkali counterions. All these 38 systems fulfill the geometrical and electronic criteria to be considered as true planar hypercoordinate carbon systems. Chemical bonding analyses indicate that carbon is covalently bonded to chalcogens and ionically connected to alkali metals.