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  The effects of nitroxide structure upon 1H Overhauser dynamic nuclear polarization efficacy at ultralow-field

Fehling, P., Buckenmaier, K., Dobrynin, S., Morozov, D., Polienko, Y., Khoroshunova, Y., et al. (2021). The effects of nitroxide structure upon 1H Overhauser dynamic nuclear polarization efficacy at ultralow-field. The Journal of Chemical Physics, 155(14): 144203, pp. 1-11. doi:10.1063/5.0064342.

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Fehling, P1, 2, Author              
Buckenmaier, K1, 2, Author              
Dobrynin, SA, Author
Morozov, DA, Author
Polienko, YF, Author
Khoroshunova, YV, Author
Borozdina, YB2, 3, Author              
Mayer, P1, 2, Author              
Engelmann, J1, 2, Author              
Scheffler, K1, 2, Author              
Angelovski, G2, 3, Author              
Kirilyuk, IA, Author
Affiliations:
1Department High-Field Magnetic Resonance, Max Planck Institute for Biological Cybernetics, Max Planck Society, ou_1497796              
2Max Planck Institute for Biological Cybernetics, Max Planck Society, ou_1497794              
3Research Group MR Neuroimaging Agents, Max Planck Institute for Biological Cybernetics, Max Planck Society, ou_2528691              

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 Abstract: The efficacy in 1H Overhauser dynamic nuclear polarization in liquids at ultralow magnetic field (ULF, B0 = 92 ± 0.8 µT) and polarization field (Bp = 1–10 mT) was studied for a broad variety of 26 different spin probes. Among others, piperidine, pyrrolidine, and pyrroline radicals specifically synthesized for this study, along with some well-established commercially available nitroxides, were investigated. Isotope-substituted variants, some sterically shielded reduction-resistant nitroxides, and some biradicals were included in the measurements. The maximal achievable enhancement, Emax, and the radio frequency power, P1/2, needed for reaching Emax/2 were measured. Physico-chemical features such as molecular weight, spectral linewidth, heterocyclic structure, different types of substituents, deuteration, and 15N-labeling as well as the difference between monoradicals and biradicals were investigated. For the unmodified nitroxide radicals, the Emax values correlate with the molecular weight. The P1/2 values correlate with the spectral linewidth and are additionally influenced by the type of substituents neighboring the nitroxide group. The nitroxide biradicals with high intramolecular spin–spin coupling show low performance. Nitroxides enriched with 15N and/or 2H afford significantly higher |Emax| and require lower power to do so, compared to their unmodified counterparts containing at natural abundance predominantly 14N and 1H. The results allow for a correlation of chemical features with physical hyperpolarization-related properties and indicate that small nitroxides with narrow spectral lines have clear advantages for the use in Overhauser dynamic nuclear polarization experiments. Perdeuteration and 15N-labeling can be used to additionally boost the spin probe performance.

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 Dates: 2021-10
 Publication Status: Published online
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 Rev. Type: -
 Identifiers: DOI: 10.1063/5.0064342
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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 155 (14) Sequence Number: 144203 Start / End Page: 1 - 11 Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226