Toward optimizing and understanding reversible hyperpolarization of lactate esters relayed from <em>para</em>-hydrogen
Tickner, Ben J.; Svensson, S. Karl-Mikael; Vaara, Juha; Duckett, Simon B. (2022-07-21)
Tickner, B. J., Svensson, S. K.-M., Vaara, J., & Duckett, S. B. (2022). Toward optimizing and understanding reversible hyperpolarization of lactate esters relayed from para -hydrogen. The Journal of Physical Chemistry Letters, 13(29), 6859–6866. https://doi.org/10.1021/acs.jpclett.2c01442
© 2022 The Authors. Published by American Chemical Society.
https://creativecommons.org/licenses/by/4.0/
https://urn.fi/URN:NBN:fi-fe2022102563226
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Abstract
The SABRE-Relay hyperpolarization method is used to enhance the ¹H and ¹³C NMR signals of lactate esters, which find use in a wide range of medical, pharmaceutical, and food science applications. This is achieved by the indirect relay of magnetization from para-hydrogen, a spin isomer of dihydrogen, to OH-containing lactate esters via a SABRE-hyperpolarized NH intermediary. This delivers ¹H and ¹³C NMR signal enhancements as high as 245- and 985-fold, respectively, which makes the lactate esters far more detectable using NMR. DFT-calculated J-couplings and spin dynamics simulations indicate that, while polarization can be transferred from the lactate OH to other ¹H nuclei via the J-coupling network, incoherent mechanisms are needed to polarize the ¹³C nuclei at the 6.5 mT transfer field used. The resulting sensitivity boost is predicted to be of great benefit for the NMR detection and quantification of low concentrations (
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