Abstract
The molecular and electronic structures of closo-hexaboranes B6H6 2–, B6H7 –, and B6H8 and closo-heterohexaboranes XYB4H4 (X = Y = CH, N; X = BH, Y = CH–, N–, NH, O) were studed by the ab initio (MP2(full)/6-311+G**) and density functional (B3LYP/6-311+G**) methods. The bridging H atoms in closo-hexaboranes B6H7 – and B6H8 can undergo facile low-barrier migrations around the boron cage (the barrier heights are about 10—15 kcal mol–1). All heteroboranes having octahedron-like structures with hypercoordinated N and O atoms are rather stable and can be the subject of synthetic research efforts.
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Minyaev, R.M., Minkin, V.I., Gribanova, T.N. et al. Structure and stability of closo-hexaboranes and their heteroanalogs. Russian Chemical Bulletin 53, 1159–1167 (2004). https://doi.org/10.1023/B:RUCB.0000042268.54392.50
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DOI: https://doi.org/10.1023/B:RUCB.0000042268.54392.50