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

Abstract

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.