The 16 CB11(CH3)n(CD3)12−n • Radicals with 5‑Fold Substitution Symmetry: Spin Density Distribution in CB11Me12 •

• Autoři: KALETA Jiří; TARÁBEK Ján; AKDAG Akin; POHL Radek; MICHL Josef
• Rok publikování: 2012
• Druh: Článek v odborném periodiku
• Časopis / Zdroj: INORGANIC CHEMISTRY
• Fakulta / Pracoviště MU: Přírodovědecká fakulta
• www: http://pubs.acs.org/doi/abs/10.1021/ic301236s
• Doi: http://dx.doi.org/10.1021/ic301236s
• Obor: Organická chemie
• Klíčová slova: ANION; OXIDATION; POLYMERIZATION; ISOBUTYLENE; CARBORANES; CB11ME12; SALTS; BORON
• Popis: The syntheses of all 16 CB₁₁(CH₃)_n(CD₃)_12-n ^. 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.