Anti van't Hoff/Le Bel geometries of boron compounds. A theoretical study of classical and nonclassical isomers of B₂CH₄, B₂NH₃ and B₂OH₂

The potential energy surfaces of B₂CH₄, B₂NH₃ and B₂OH₂ have been studied using quantum chemical ab initio methods at the MP2/6-31G(d) level of theory. Improved energies are calculated at MP4/6-311G(2df,2pd). Four energy minimum forms are predicted for B₂CH₄. Six isomers are calculated as energy minima for B₂NH₃, while three equilibrium structures are predicted for B₂OH₂. The electronic structure of the molecules is investigated using the topological analysis of the electron density distribution and its associated gradients and Laplacian.