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Abstract
A method has been developed to estimate the dipolar hyperfine interaction for 19F in fluorinated radicals based on INDO theory. The dipolar integrals have been calculated using Slater-type orbitals. Careful selection of effective nuclear charges, different from those obtained by Slater's rules, and adjustment for the valence electron distribution proved necessary in order to obtain agreement between theory and experiment. The method has been applied to a prototype system, the ·CF3 radical. The results confirm a pyramidal structure with an F-C-F bond angle θ = 109·5° - 112·0° and a C-F bond length of 1·30-1·35 A. With θ=111·1° the dipolar tensor is calculated to be (122·2, -55·5, -66·7) G, close to the experimental result (120·0, -56·5, -63·5) G. An ambiguity in the determination of the sign of the angle α' between the 120·0 G component and the C3v symmetry axis was found to occur experimentally but not theoretically. According to experiment α′ = ± 17·8°, where the negative sign corresponds to an axis perp...
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