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Tailoring of Polarizing Agents in the bTurea Series for Cross-Effect Dynamic Nuclear Polarization in Aqueous Media

Abstract : A series of 18 nitroxide biradicals derived from bTurea has been prepared, and their enhancement factors ɛ (1H) in cross-effect dynamic nuclear polarization (CE DNP) NMR experiments at 9.4 and 14.1 T and 100 K in a DNP-optimized glycerol/water matrix (“DNP juice”) have been studied. We observe that ɛ (1H) is strongly correlated with the substituents on the polarizing agents, and its trend is discussed in terms of different molecular parameters: solubility, average e–e distance, relative orientation of the nitroxide moieties, and electron spin relaxation times. We show that too short an e–e distance or too long a T1e can dramatically limit ɛ (1H). Our study also shows that the molecular structure of AMUPol is not optimal and its ɛ (1H) could be further improved through stronger interaction with the glassy matrix and a better orientation of the TEMPO moieties. A new AMUPol derivative introduced here provides a better ɛ (1H) than AMUPol itself (by a factor of ca. 1.2).
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https://hal-amu.archives-ouvertes.fr/hal-01400659
Contributor : Emilie Pepe <>
Submitted on : Tuesday, November 22, 2016 - 12:03:30 PM
Last modification on : Wednesday, October 14, 2020 - 3:45:28 AM

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Claire Sauvée, Gilles Casano, Sébastien Abel, Antal Rockenbauer, Dimitry Akhmetzyanov, et al.. Tailoring of Polarizing Agents in the bTurea Series for Cross-Effect Dynamic Nuclear Polarization in Aqueous Media. Chemistry - A European Journal, Wiley-VCH Verlag, 2016, 22 (16), pp.5598 - 5606. ⟨10.1002/chem.201504693⟩. ⟨hal-01400659⟩

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