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The 10B- and 11B-Nuclear Quadrupole Coupling of P-Carborane

  • A. Lötz
  • J. Voitländer
Conference paper

Abstract

The 10B- and 11B- nuclear quadrupole couplings of p-carborane, P-C2B10H12, were determined by the field cycling method at 77 K. The couplings are: e2qQ/h (l0B) = 2980±40 kHz, e2qQ/h (11B) = 1430±20 kHz, n=0.49±0.03. Subminimal basis set ab initio calculations of the quadrupole couplings in p-carborane and its two isomers agree much better with experiment than formerly published Xa-SCF-calculations do. There is no rotation of the spheroidal p-carborane molecule in the solid state at 77 K on the NQR time scale.

PACS numbers

31.20E 31.20H 33.25 76.60G 76.70F 

References

  1. 1).
    A. Lotz, J. Voitlander, J.Chem.Phys. 85 (1986) 3136ADSCrossRefGoogle Scholar
  2. 2).
    A.J. Leffler, J.Chem.Phys. 81 (1984) 2574ADSCrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1990

Authors and Affiliations

  • A. Lötz
    • 1
  • J. Voitländer
    • 1
  1. 1.Physikalisch-chemisches InstitutUniversität MunchenMünchen 2Fed. Rep. of Germany

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