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The aromatic diboracyclopropenyl (diboriranyl) anion; CB2H3 −: An ab initio study

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Abstract

The most stable structure of CB2H3 −, as established computationally, is the aromatic diboracyclopropenyl (diboriranyl) anion (5), while open-chainC 2v, isomer H2BCBH (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, C3H3 +. The computed, by IGLO method (5a), and experimental (6a) chemical shifts,δ(13C) andδ(11B), agree within 4 ppm range. The theoretical vibrational frequencies of the most stable isomers,5 and7, are presented for experimental verification of these species.

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Authors and Affiliations

  1. Institut für Organische Chemie der Universität Erlangen-Nürnberg, Henkestrasse 42, D-91054, Erlangen, Germany

    A. A. Korkin & P. v. R. Schleyer

  2. Institut für Organische Chemie der Universität Bern, Freiesstrasse 3, CH-3012, Bern, Switzerland

    U. v. Arx & R. Keese

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  1. A. A. Korkin
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  2. P. v. R. Schleyer
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  3. U. v. Arx
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  4. R. Keese
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Korkin, A.A., Schleyer, P.v.R., v. Arx, U. et al. The aromatic diboracyclopropenyl (diboriranyl) anion; CB2H3 −: An ab initio study. Struct Chem 6, 225–228 (1995). https://doi.org/10.1007/BF02293115

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  • DOI: https://doi.org/10.1007/BF02293115

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