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Deprotonation of hexaethyl-2,4-dicarba-nido-borane(8) 2 leads first to the hexaethyl-2,4-dicarbanido- borate(1 − ) 3, and further deprotonation, using BuLi/KO t Bu, gives the hexaethyl-2,4-dicarbanido- hexaborate(2 − ) 4. The reaction of 3 with FeCl 2  affords the commo-ferracarborane [Fe(Et 6 -2,4- C 2 B 4 H) 2 ] 5, and the analogous reaction of 4 leads to the anionic sandwich complex [Fe(Et 6 -2,4- C 2 B 4 ) 2 ] 2−  6 which can be protonated to give 5. The complex 5 contains two hydrido ligands, each bridging the iron and two boron atoms. Reactions were monitored and the products were characterised by  11 B NMR spectroscopy in solution. The geometries of the carboranes, the borates (all unsubstituted and permethyl-substituted) and the iron complexes (all unsubstituted) were optimised by DFT methods [B3LYP/6-311+G(d,p) or B3LYP/6-31+G(d)], and the relevant NMR data [chemical shifts δ 11 B, δ 13 C, δ 57 Fe, and coupling constants  1 J( 13 C, 1 H),  1 J( 11 B, 1 H),  1 J( 57 Fe, 1 H),  1 J( 57 Fe, 11 B)] were calculated at the same level of theory.

Hexaethyl-2,4-dicarba-nido-hexaborane(8), Deprotonation and Complexation Studied by NMR Spectroscopy and Density Functional Theory (DFT) Calculations