Electronic structure of dimeric aminoborane, (NH2BH2)2

Abstract

The electronic structure of dimeric aminoborane has been calculated ab initio by use of Gaussian orbital basis sets. Minimum total energy was achieved by variation of the B–N distance (optimum 1·63 Å) and the B–N–B angle (optimum 86°). The energy of the dimer exceeds that of two molecules of the monomer by ca. 3 kcal. mole^–1, and the implications of this are discussed. The charge distribution is highly symmetrical, the boron and nitrogen atoms being positively and negatively charged respectively.