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The structures of the hypho-compounds B5H and B6H14: Application of the combined ab initio/IGLO/NMR method

✍ Scribed by Michael Bühl; Paul Von Ragué Schleyer; Michael L. McKee

Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
508 KB
Volume
2
Category
Article
ISSN
1042-7163

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✦ Synopsis

Ab initio and NMR chemical shift (IGLO) calculations on the TZPllMP216-31G" level suggest a C, (lc),

or the closely related C, (Id) structure, rather than the proposed Czv (la) geometry for hypho-B5Hc2. The two equivalent C, forms interconvert rapidly with a barrier o f ca 5 kcallmol. For hypho-B6HI4 (2), at least six isomers examined lie within ca 7 kcallmol in energy suggesting fluxional behavior, but none of the geometries (including the current proposals in the literature) reproduces the experimental chemical shifts.

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