The calculation of fluorine hyperfine interactions in ?-electron radicals
- 1 January 1968
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 14 (2), 147-152
- https://doi.org/10.1080/00268976800100151
Abstract
Q factors have been calculated for fluorine hyperfine interaction in π-electron radicals using an independent-electron model for the σ orbitals. It is shown that the off-diagonal elements give an important contribution to fluorine coupling constants. Combining these Q factors with calculated π-electron spin densities of fluoro-nitrobenzenes gives good agreement with experimental coupling constants.Keywords
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