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

KALETA, Jiří, Ján TARÁBEK, Akin AKDAG, Radek POHL and Josef MICHL. The 16 CB11(CH3)n(CD3)12−n • Radicals with 5‑Fold Substitution Symmetry: Spin Density Distribution in CB11Me12 •. INORGANIC CHEMISTRY. Spojené státy americké: American Chemical Society, Washington DC, 2012, vol. 51, No 20, p. 10819-10824. ISSN 0020-1669. Available from: https://dx.doi.org/10.1021/ic301236s.

Basic information

• Original name: The 16 CB11(CH3)n(CD3)12−n • Radicals with 5‑Fold Substitution Symmetry: Spin Density Distribution in CB11Me12 •
• Authors: KALETA, Jiří, Ján TARÁBEK, Akin AKDAG, Radek POHL and Josef MICHL.
• Edition: INORGANIC CHEMISTRY, Spojené státy americké, American Chemical Society, Washington DC, 2012, 0020-1669.

Other information

• Original language: English
• Type of outcome: Article in a journal
• Field of Study: 10401 Organic chemistry
• Country of publisher: Czech Republic
• Confidentiality degree: is not subject to a state or trade secret
• WWW: URL
• Impact factor: Impact factor: 4.593
• Organization unit: Faculty of Science
• Doi: http://dx.doi.org/10.1021/ic301236s
• UT WoS: 000309739100038
• Keywords (in Czech): anion; oxidace; polymeraze; isobutylen; karboran; CB11Me12; soli; bor
• Keywords in English: ANION; OXIDATION; POLYMERIZATION; ISOBUTYLENE; CARBORANES; CB11ME12; SALTS; BORON
• Tags: International impact, Reviewed

Abstract

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.

Abstract (in Czech)

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.