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MNDO Study of the Dimerization of Borane

Wing-Kwong Ip ; Department of Chemistry, The Chinese University of Hong Kong, Shatin, N. T., Hong Kong
Wai-Kee Li ; Department of Chemistry, The Chinese University of Hong Kong, Shatin, N. T., Hong Kong

Sažetak

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'St 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.

Ključne riječi

Hrčak ID:

194036

URI

https://hrcak.srce.hr/194036

Datum izdavanja:

21.5.1985.

Posjeta: 880 *