Octacoordinated main-group element centres in a planar cyclic B8 environment: an ab initio study
Abstract
Density functional theory [B3LYP/6-311G(2df)] calculations predict stable planar structures of the nonclassical compounds XB8 (X = Si, P+) containing central octacoordinated silicon and phosphorus atoms, and a fluxional structure of CB8 with effective octacoordination of the carbon atom.