Collect. Czech. Chem. Commun. 1981, 46, 2479-2493

Electronic structure and 11B-NMR spectra of nine-vertex heteroboranes: 4-CB8H14, 4-NB8H13, 4-SB8H12 and 4,6-C2B7H13

Jiří Dolanskýa, Stanislav Heřmáneka and Rudolf Zahradníkb

a Institute of Inorganic Chemistry, Czechoslovak Academy of Sciences, 250 68 Řež
b The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2


11B-NMR Spectra of 4-CB8H14, 4-NB8H13, 4-SB8H12 and 4,6-C2B7H13 are presented, together with a detailed assignment of individual signals. Correlations of 11B NMR chemical shifts with some STO-3G and CNDO/2 density matrix properties are evaluated. Similarities in the electronic structure and the nature of heteroatom bonding are discussed.