Accession Number:

AD0274090

Title:

THE ELECTRONIC STRUCTURE OF DECABORANE-14

Descriptive Note:

Corporate Author:

BOEING SCIENTIFIC RESEARCH LABS SEATTLE WA

Personal Author(s):

Report Date:

1962-02-01

Pagination or Media Count:

48.0

Abstract:

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.

Subject Categories:

  • Inorganic Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE