CALCULATION OF CHEMICAL SHIFTS. II. THE XENON FLUORIDES
Xenon chemical shifts in the xenon fluroides XeF/sub 2/, XeF/sub 4/, XeF/ sub 6/, and XeOF/sub 4/ were calculated by means of the general methods previously presented. Comparisons with the experimental chemical shifts show that the change in sigma (2), the paramagnetic contribution, is the dominart terra and that a localized description using spd hybrid zenon orbitals gives better agreement with experiment than a delocalized MO description using no d hybridizntion. In addition, the indirect Xe--F and Xe--O coupling constants observed in XeF/sub 2/, XeF/sub 4/, and XeOF/sub 4/ are more consistent with the localized models. The fluorine chemical shifts were used to estimate the ionicity of the Xe-F bonds. Also, a comparison of the anisotropy predicted for the fluorine shift in XeF/sub 4/ with an experimental value shows that the fluorine shifts result almost entirely from differences in sigma /sup (2)/. (auth)
- Research Organization:
- Univ. of Illinois, Urbana
- Sponsoring Organization:
- USDOE
- NSA Number:
- NSA-18-019960
- OSTI ID:
- 4020428
- Journal Information:
- Journal of Chemical Physics (U.S.), Journal Name: Journal of Chemical Physics (U.S.) Vol. Vol: 40; ISSN JCPSA
- Country of Publication:
- Country unknown/Code not available
- Language:
- English
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