The 16 CB11(CH3)n(CD3)(12-n)• radicals with 5-fold substitution symmetry: spin density distribution in CB11Me12(•)

Jiří Kaleta; Ján Tarábek; Akin Akdag; Radek Pohl; Josef Michl

doi:10.1021/ic301236s

The 16 CB11(CH3)n(CD3)(12-n)• radicals with 5-fold substitution symmetry: spin density distribution in CB11Me12(•)

Inorg Chem. 2012 Oct 15;51(20):10819-24. doi: 10.1021/ic301236s. Epub 2012 Sep 20.

Authors

Jiří Kaleta¹, Ján Tarábek, Akin Akdag, Radek Pohl, Josef Michl

Affiliation

¹ Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 16610 Prague, Czech Republic.

PMID: 22994310
DOI: 10.1021/ic301236s

Abstract

The syntheses of all 16 CB(11)(CH(3))(n)(CD(3))(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.