Matthias Hofmann combined computational chemistry with NMR spectroscopy to resolve the solution structure of an arachno borane anion. Comparing calculated structures and NMR behaviour identified a fluxional structure and distinguished the lowest-energy form from an intermediate involved in rearrangement.[ref]
The Structure of arachno-B6H11-, at -25 degrees C in (CD3)2O, Is Resolved via the ab Initio IGLO-GIAO NMR Procedure by Matthias Hofmann and others. 2000, abstract: arachno-B6H11 anion, computed minima and fluxional intermediate
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