AN ABINITIO/IGLO/NMR STUDY OF THE NIDO-CARBORANE C2B6H10

The structure of the eight-vertex nido-carborane C2B6H10 has been investigated by employing the ab initio/IGLO/NMR method. The experimental B-11 NMR chemical shifts for C2B6H10 are compatible with three different structures (one static and two requiring fluxionality). Ab initio calculations were not able to locate a minimum corresponding to one of the structures requiring fluxionality, but the other two structures are minima on the potential surface. Theoretical IGLO B-11 NMR chemical shift calculations strongly support the static structure and rule out the remaining dynamic structure.