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.
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References
A. Lotz, J. Voitlander, J.Chem.Phys. 85 (1986) 3136
A.J. Leffler, J.Chem.Phys. 81 (1984) 2574
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© 1990 Springer-Verlag Berlin Heidelberg
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Lötz, A., Voitländer, J. (1990). The 10B- and 11B-Nuclear Quadrupole Coupling of P-Carborane. In: Mehring, M., von Schütz, J.U., Wolf, H.C. (eds) 25th Congress Ampere on Magnetic Resonance and Related Phenomena. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-76072-3_284
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DOI: https://doi.org/10.1007/978-3-642-76072-3_284
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