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Proton, muon and 13C hyperfine coupling constants of C60X and C70X (X = H, Mu)

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Brodovitch, J. C., Addison-Jones, B., Ghandi, K., & McKenzie, I. (2015). Proton, muon and 13C hyperfine coupling constants of C60X and C70X (X = H, Mu). Physical Chemistry Chemical Physics, 17(3), 1755-1762. https://doi.org/10.1039/C4CP04899G

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Author(s)

Brodovitch, Jean Claude
Addison-Jones, Brenda
Ghandi, Khashayar
McKenzie, Iain

Title

Proton, muon and 13C hyperfine coupling constants of C60X and C70X (X = H, Mu)

Publication Type

article

Date issued

2015

Journal/Book/Host Title

Physical Chemistry Chemical Physics

Volume

17

Issue

3

Start Page

1755

End Page

1762

Abstract

The reaction of H atoms with fullerene C70 has been investigated by identifying the radical products formed by addition of the atom muonium (Mu) to the fullerene in solution. Four of the five possible radical isomers of C70Mu were detected by avoided level-crossing resonance (μLCR) spectroscopy, using a dilute solution of enriched 13C70 in decalin. DFT calculations were used to predict muon and 13C isotropic hyperfine constants as an aid to assigning the observed μLCR signals. Computational methods were benchmarked against previously published experimental data for 13C60Mu in solution. Analysis of the μLCR spectrum resulted in the first experimental determination of 13C hyperfine constants in either C70Mu or C70H. The large number of values confirms predictions that the four radical isomers have extended distributions of unpaired electron spin.

URI

https://doi.org/10.1039/C4CP04899G

DOI

10.1039/C4CP04899G

ISSN

1463-9076

Publication note

Final article published

Language

English

Publisher

Royal Society of Chemistry

Peer reviewed?

Peer reviewed

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© 2014. Royal Society of Chemistry.