MNDO Study of the Dimerization of Borane

Abstract

The dimerization of borane has been investigated with the MNDO method. Three pathways have been studied by imposing different symmetry restrictions: C2h symmetry, least-motion, and with no symmetry at all. The activation energies of the three pathways are 3.8, 31.5, and 2.7 kcal/mol, respectively. In view of the known tendency of MNDO to yield high energy for transition states, the low activation energy of the la\u27St pathway probably means that the dimerization has no or a very small energy barrier. Moreover, it turns out that C, symmetry is retained automatically for this pathway

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