CBe5E- (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters.

A series of clusters with the general formula CBe(5)E(-) (E = Al, Ga, In, Tl) are theoretically shown to have a planar pentacoordinate carbon atom. The structures show a simple and rigid topological framework-a planar EBe(4) ring surrounding a C center, with one of the ring Be-Be bonds capped in-plane by a fifth Be atom. The system is stabilized by a network of multicenter σ bonds in which the central C atom is the acceptor, and π systems as well by which the C atom donates charge to the Be and E atoms that encircle it.

CAl4Be and CAl3Be2(-): global minima with a planar pentacoordinate carbon atom.

Theoretical evidence for the first neutral and anionic global-minimum structures possessing a planar pentacoordinate carbon is reported.