Journal of the American Chemical Society, Vol.117, No.29, 7753-7755, 1995
Ab-Initio Characterization of a Triborane(9) Isomer with a Pentacoordinated Central Boron Atom
A new isomer of triborane(9) has been characterised by ab initio molecular orbital theory at both the MP2 level and the CISD level. This isomer has C-2 symmetry with a pentacoordinated central boron atom, and it may play an important role in the mechanism of pyrolysis of diborane(6).
Keywords:ELECTRON CORRELATION-ENERGY;PERTURBATION-THEORY;DIBORANE PYROLYSIS;HYDRIDES;B4H12;B3H9;PRODUCTS;BORANE