Anions [1-B10H9N2]- and [1-CB9H10]-: experience of quantum-chemical calculation

One performed the comparative calculations of the structure parameters, the chemical shifts of 11B NMR spectra and of the atom charges in [1-CB9H10]- and [1-B10H9N2]- 10-vertex boron hydride anions making use of the Hartree-Fock method in terms of 6-31++G(d,p) basis. According to the analysis both of the theoretical studies (including those undertaken earlier) and of the experimental data for [1-CB9H10]- and [1-B10H9N2]- anions: 1) the quantum-chemical calculations define adequately the structure and the spectral characteristics of 10-vertex polyhedral boron hydrides; 2) the calculated values of the bond lengths are slightly overestimated, while the chemical shift values are slightly underestimated in contrast to the experimental data; 3) the variation of the structural and the spectral characteristics in both systems follows a general rule, however, the calculated charge values in polyhedron atoms differ essentially being indicative of the stronger electron-acceptor nature of -CH+ group in contrast to -BN2+ group