Planar hexacoordinated boron in organoboron compounds: an ab initio study
Abstract
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.