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

0383692 - ÚOCHB 2013 RIV US eng J - Článek v odborném periodiku
Kaleta, Jiří - Tarábek, Ján - Akdag, A. - Pohl, Radek - Michl, Josef
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. Roč. 51, č. 20 (2012), s. 10819-10824. ISSN 0020-1669. E-ISSN 1520-510X
Grant CEP: GA ČR GC203/09/J058
Grant ostatní: AV ČR(CZ) M200550906
Institucionální podpora: RVO:61388963
Klíčová slova: anion * oxidation * polymerization * isobutylene * carboranes * CB11Me12
Kód oboru RIV: CC - Organická chemie
Impakt faktor: 4.593, rok: 2012

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.
Trvalý link: http://hdl.handle.net/11104/0007230