THE ELECTRONIC STRUCTURE OF DECABORANE-14
BOEING SCIENTIFIC RESEARCH LABS SEATTLE WA
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A linear combination of atomic orbitals treatment of the 22 framework atomic orbitals and 16 framework electrons of decaborane-14 yielded 8 bonding molecular orbitals with energies between -14.0 and -11.1 ev. An electron population analysis yielded a charge of 0.41e on B atoms 6 and 9, 0.01e on 5, 7,8, and 10,-0.10e on 1 and 3, and -0.33e on 2 and 4. This charge distribution agreed satisfactorily with the charge distribution inferred from the reactions of decaborane-14 and gives a dipole moment of 7.3 D. If -0.2e is assigned to each bridge H, the dipole moment becomes 3.8 D, compared with the experimental value of 3.5 D. The polarizations of the first 2 allowed electronic transitions agreed with the observed polarization, and the energy of the highest filled molecular orbital agreed satisfactorily with the observed ionization energy.
- Inorganic Chemistry