Collect. Czech. Chem. Commun. 2002, 67, 813-821
https://doi.org/10.1135/cccc20020813

Two Forgotten Ten-Vertex arachno Triheteroboranes: arachno-5,6,9-C2SB7H11 and arachno-5,6,9-C3B7H13, Their Molecular Structure Determination by ab initio/NMR Approach and Synthesis of the Thiacarbaborane

Drahomír Hnyk* and Josef Holub

Institute of Inorganic Chemistry, Academy of Sciences of the Czech Republic, 250 68 Řež, Czech Republic

References

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4. A {6-SiB9} arrangement was also noted in the form of arachno-CH3SiB9H12(NH(CH3)2): Wesemann L., Ganter B.: Organometallics 1996, 15, 2569. <https://doi.org/10.1021/om960043h>
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6. The known drawbacks of the Mulliken approach (see, e.g., Reed A. E., Weinstock R. B., Weinhold F.: J. Chem. Phys. 1985, 83, 735) resulted in a different charge distribution within 1 as compared with the NPA scheme, B(6,9) being the most negative (–0.309) according to the latter approach. The other vertices are almost uniformly and much less negatively charged and the topological charge stabilization rule of Gimarc cannot be unambiguously applied to the preferences of further vertex substitution. However, on the basis of chemical experience (e.g. position of the hydrogen bridge), symmetry considerations (e.g. the third heteroatom cannot occupy the positions 1 and 3 in 2 and with respect to the correlation between the corresponding 11B NMR spectra also in 3), and connectivity rules according to ref.28, the position 5 remains as the only alternative for accommodating the third heteroatom. <https://doi.org/10.1063/1.449486>
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30. In 1, the B(8)–B(9) bond length and the B(8)–B(9)–B(10) bond angle were computed to be 1.894 Å and 101.5°, respectively. The B(5)–B(10) and B(4)–B(9) separations converged to 1.867 and 1.749 Å (MP2/6-31G*).
31. Hnyk D., Hofmann M., Schleyer P. v. R.: Collect. Czech. Chem. Commun. 1999, 64, 993. <https://doi.org/10.1135/cccc19990993>