Structures of the 12-Vertex Oxa- and Thia-nido-dodecaborates and B(13)H(13)(2)(-): A Theoretical DFT/GIAO/NMR Investigation.

The excellent agreement between the computed (DFT/GIAO/NMR) and measured 11B NMR chemical shifts establishes the structure of the 12-vertex oxo-nido-dodecaborate (OB11H12-) with a three-coordinate oxygen as part of the cluster. To aid further experimental investigations, NMR data for the corresponding 12-vertex thia-nido-dodecaborate (SB11H12-) as well as closo-B13H132- also are reported.