Planar hexacoordinated boron in organoboron compounds: an ab initio study

Ab initio [MP2(fu)/6-31G^**, MP2(fu)/6-311G^**] and DFT [B3LYP/6-31G^**, B3LYP/6-311G^**] calculations predict stable planar structures of the nonclassical compounds BB₆(CH)₃ and BB₆X₂⁻ (X = NH, O) containing a hexacoordinated central boron atom.