The 16 CB<sub>11</sub>(CH<sub>3</sub>)<sub><i>n</i></sub>(CD<sub>3</sub>)<sub>12–<i>n</i></sub><sup>•</sup> Radicals with
5‑Fold Substitution
Symmetry: Spin Density Distribution in CB<sub>11</sub>Me<sub>12</sub><sup>•</sup>
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Abstract
The syntheses of all 16 CB<sub>11</sub>(CH<sub>3</sub>)<sub><i>n</i></sub>(CD<sub>3</sub>)<sub>12–<i>n</i></sub><sup>•</sup> radicals with 5-fold substitution
symmetry
are described. The variation in the width of their broad and featureless
electron paramagnetic resonance signals as a function of the deuteriation
pattern is used to deduce the relative values of the average hyperfine
coupling constants <i>a</i><sub>H</sub> of the hydrogen
atoms in the ipso (1), ortho (2–6), meta (7–11), and
para (12) methyl groups, <i>a</i><sub>H</sub>(<i>i</i>):<i>a</i><sub>H</sub>(<i>o</i>):<i>a</i><sub>H</sub>(<i>m</i>):<i>a</i><sub>H</sub>(<i>p</i>) = (0.18 ± 0.09):(0.71 ± 0.02):(1.00 ±
0.03):(0.52 ± 0.05), and these can be compared with ratios expected
from a B3LYP/EPRII calculation, 0.04:0.55:1:0.51
