The most stable structure of CB2H3, as established computationally, is the aromatic diboracyclopropenyl (diboriranyl) anion (5), while open-chain C_,,. isomer H_,BCBH (7) is only 3 kcal/mol higher in energy at the QCISD(T)/6-311 +G**//MP2/6-31 +G*+ZPE (HF/6-31 +G*). The 47-kcal/mol barrier between cyclic, 5, and open-chain, 7, structures suggests that both of them may be observed. The aromatic stabilization energy of the diboriranyl anion (18 kcal/mol) is half the value in the isoelectronic cyclopropenium ion, C3H.~. The computed, by IGLO method (5a), and experimental (6a) chemical shifts, t5('3C) and ~5(liB), agree within 4 ppm range. The theoretical vibrational frequencies of the most stable isomers, 5 and 7, are presented for experimental verification of these species.
225The parent isoelectronic diboriranyl anion 5 has not been yet identified conclusively, although Onak et al.[5] observed in the negative ion mass spectra of some nido carboranes a fragment, with m/z = 37, which corresponds to the possible monoisotopic compositions, C3H-, C2BH2, and CB:H3. The potassium salt of 6a, with bulky substituents, has been synthesized and characterized by NMR [6]. The X-ray structure of dipotassium salt of dianion 6b [7] is the most closely related model for 5 available.