The 16 CB11(CH3)(n)(CD3)(12-n)(center dot) Radicals with 5-Fold Substitution Symmetry: Spin Density Distribution in CB11Me12 center dot

2012-10-01
Kaleta, Jiri
Tarabek, Jan
Akdağ, Akın
Pohl, Radek
Michl, Josef
The syntheses of all 16 CB11(CH3)(n)(CD3)(12-n)(center dot) 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 a(H) of the hydrogen atoms in the ipso (1), ortho (2-6), meta (7-11), and para (12) methyl groups, a(H)(i):a(H)(o):a(H)(m):a(H)(p) = (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.

Citation Formats
J. Kaleta, J. Tarabek, A. Akdağ, R. Pohl, and J. Michl, “The 16 CB11(CH3)(n)(CD3)(12-n)(center dot) Radicals with 5-Fold Substitution Symmetry: Spin Density Distribution in CB11Me12 center dot,” INORGANIC CHEMISTRY, vol. 51, no. 20, pp. 10819–10824, 2012, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56944.