CALCULATIONS OF CHEMICAL SHIFTS. II. THE XENON FLUORIDES,

Abstract

Xenon chemical shifts in the xenon fluorides XeF2, XeF4, XeF6 and XeOF4 are calculated. Comparisons with the experimental chemical shifts show that the change in sigma the paramagnetic contribution is the dominant term and that a localized description using spd hybrid zenon orbitals gives better agreement with experiment than a delocalized MO description using no d hybridization. The fluorine chemical shifts are used to estimate the ionicity of the Xe-F bonds. Also, a comparison of the anisotropy predicted for the fluorine shift in XeF4 with an experimental value shows that the fluorine shifts result almost entirely from differences in the paramagnetic contribution. (Author)

Document Details

Document Type
Technical Report
Publication Date
Oct 06, 1963
Accession Number
AD0423291

Entities

People

  • Cynthia Juan Jameson
  • Herbert S. Gutowsky

Organizations

  • University of Illinois Urbana–Champaign

Tags

DTIC Thesaurus Topics

  • Agreements
  • Anisotropy
  • Chemical Shifts
  • Fluorides
  • Fluorine
  • Fluorine Compounds
  • Halogen Compounds
  • Halogens
  • Hybridization
  • Physical Properties

Readers

  • Quantum Chemistry
  • Solar Photovoltaics and Thermoelectric Devices.
  • Spectroscopy.

Technology Areas

  • Space
  • Space - Hall-Effect Thruster