Structure and stability of closo-hexaboranes and their heteroanalogs View Full Text


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Article Info

DATE

2004-06

AUTHORS

R. M. Minyaev, V. I. Minkin, T. N. Gribanova, A. G. Starikov

ABSTRACT

The molecular and electronic structures of closo-hexaboranes B6H62–, 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. More... »

PAGES

1159-1167

Identifiers

URI

http://scigraph.springernature.com/pub.10.1023/b:rucb.0000042268.54392.50

DOI

http://dx.doi.org/10.1023/b:rucb.0000042268.54392.50

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1040707790


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