An ab initio study of the geometries of boron pseudohalides

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The equilibrium geometries of the molecules H2BNCX and H2BXCN (X = 0, S, Se) have been calculated using second-order Møller-Plesset perturbation theory. All of the studied molecules are planar; H2BNCS and H2BNCSe have a linear, all others a bent frame. The potential energy curves of the BNC and BXC in-plane bends for the oxygen and sulphur derivatives were calculated at the MP2/6-31G** level by simultaneously relaxing all other bond lengths and bond angles. This showed that the H2BNCX molecules have a flexible chain. Harmonic vibrational frequencies for the oxygen and sulphur derivatives were also calculated at the MP2 level.

Original languageEnglish
Pages (from-to)384-388
Number of pages5
JournalChemical Physics Letters
Issue number4-6
Publication statusPublished - May 28 1993


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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