Accession Number : AD0423291

Title :   CALCULATIONS OF CHEMICAL SHIFTS. II. THE XENON FLUORIDES,

Corporate Author : ILLINOIS UNIV URBANA NOYES CHEMICAL LAB

Personal Author(s) : Jameson,Cynthia Juan ; Gutowsky,H. S.

Report Date : 06 OCT 1963

Pagination or Media Count : 26

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)

Descriptors :   (*XENON, FLUORIDES), (*FLUORIDES, XENON), (*ATOMIC ORBITALS, XENON), (*NUCLEAR MAGNETIC RESONANCE, XENON), OXYGEN COMPOUNDS, PARAMAGNETIC RESONANCE, MOLECULAR SPECTROSCOPY, ABSORPTION SPECTRA, ATOMIC ENERGY LEVELS, CHEMICAL BONDS, MATHEMATICAL ANALYSIS

Distribution Statement : APPROVED FOR PUBLIC RELEASE