A Photoelectron Spectroscopic-Molecular Orbital Study of SF4 and Related Fluorosulfuranes.
Abstract
He(I) photoelectron spectra (UPS) are reported for SF4, CF3SF3, (CF3)2SF2, Me2NSF3, (Me2N)2SF2, F3SCF2SF3, and (CF3)2S. The UPS of SF4 was interpreted on the basis of SCF-X sub alpha scattered-wave (X sub alpha SW) calculations in which the ionization energies (IE's) of all the valence molecular orbitals (MO's) were computed by the transition-state method. MNDO MO calculations have also been performed on SF4. The observation that the F(2p) pi-type orbitals are 2eV more stable in the equatorial than in the axial sites is consistant with a previous X-ray photoelectron spectroscopic study of SF4. the UPS of the other fluorosulfuranes were interpreted using qualitative arguments and on the basis of empirical trends in the IE's. For all the fluorosulfuranes studied here a correlation was noted between the IE of the sulfur 'lone-pair' MO and the sum of the group electronegativities of the equatorial substituents. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 12, 1978
- Accession Number
- ADA062721
Entities
People
- A. H. Cowley
- M. L. Walker
- M. Lattman
Organizations
- University of Texas at Austin