1,2,3-Dithiazolyl and 1,2,35-Dithiadiazolyl Radicals as Spin-Bearing ...

equired to obtain a decent agreement with the experimental spectrum. This nitrogen
atom was found to have a coupling constant a factor of 10 lower than the primary
splitting factor at 0.653 G. 1 H has a nuclear spin I = 1/2 and was assigned a coupling
constant with the value 0.473 G and the chlorine atom, the two major isotopes for which
have a spin of I = 3/2, was assigned with a value of 0.705 G. The g value was found to be
2.00796, higher than the measured value for a free electron at 2.0032. 7 An agreement
factor of 93.3% was obtained using a line width of 0.22. There are yet features that are
not present in the simulation such as a shoulder on the central peak of each of the first
two multiplets, but it may be impossible to simulate these given the anisotropy of the
spectrum. It should be noted that the substantial anisotropy seen in the experimental
spectrum implies slow tumbling which is characteristic of a molecule much larger than
the expected structure of V-1.
5.2.6 Conclusions and Future Work
Calculations were carried out for the radical V-1 and the SOMO is shown in Figure
5-8. There are substantial coefficients on the chlorine atom as well as the halide-bearing
carbon and the Mulliken atomic spin densities of 2% and 23% respectively confirm that
there is a substantial amount of the radical character at these atoms. No evidence has been
found suggesting that a carbon-carbon bond is being formed between two of these
molecules to destroy the radical, however the calculations suggest that it may be a
possibility. While there is a small amount of spin density expected to be on the chlorinebearing
carbon atom, the steric bulkiness of the halogen may be enough to prevent the
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