Ab Initio/IGLO/NMR Investigation of nido-C(4)B(7)H(11) Configurations: Structural Assignment of the Three Known Isomers and Reconfirmation of Empirical Carbon Placement Patterns.

The ab initio/IGLO/NMR method has been successfully applied to establish the structures of the three known isomers of nido-C(4)B(7)H(11). The method confirms the previously proposed structure, nido-7,8,9,10-C(4)B(7)H(11), 1a, as one of the three known isomers. Of four candidates considered for the second isomer, one of the previously proposed structures, nido-1,7,8,10-C(4)B(7)H(11), 2b, is selected.