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  • Atomic Interactions in a Boron-Rich Carbon-Containing Icosahedron: Para-Carborane

  • C. L. Beckel, G. E. Obarski, M. Z. Fuka, J. D. Fritts
  • Journal:
    MRS Online Proceedings Library Archive / Volume 97 / 1987
    Published online by Cambridge University Press:
    25 February 2011, 95
    Print publication:
    1987

  • Boron carbides contain carbon atoms as substituents for boron in icosahedra. The B-C interaction is different in icosahedra from that in other geometric forms. Para-carborane, P-C2B10H12, offers an excellent system for the study of structure and interactions in boron-rich, carbon-containing icosahedra; its structure is well-characterized experimentally, and the infrared and Raman spectra have been observed and are relatively simple. Here we present an analysis of p-carborane by classical force field methods supplemented by quantum mechanical calculations. Complexity in the model cluster is introduced step-by-step beginning with B12 (Ih symmetry). The principal interaction constants extracted through interpretation of p-C2B10H12 spectra are kCB −2.0 × 105 dyne/cm, kBB (intrapentagon) −1.3 × 105 dyne/cm, and kBB (interpentagon) −1.55 × 105 dyne/cm.