Rational ligand choice extends the SABRE substrate scope

Here we report on chelating ligands for Signal Amplification By Reversible Exchange (SABRE) catalysts that permit hyperpolarisation on otherwise sterically hindered substrates. We demonstrate 1 H enhancements of ∼100-fold over 8.5 T thermal for 2-substituted pyridines, and smaller, yet significant e...

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Published inChemical communications (Cambridge, England) Vol. 56; no. 65; pp. 9336 - 9339
Main Authors Colell, Johannes F. P, Logan, Angus W. J, Zhou, Zijian, Lindale, Jacob R, Laasner, Raul, Shchepin, Roman V, Chekmenev, Eduard Y, Blum, Volker, Warren, Warren S, Malcolmson, Steven J, Theis, Thomas
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 21.08.2020
Subjects
Caffeine
Catalysts
Chelation
Chemical synthesis
Ligands
Pyridines
Substrates
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Summary:Here we report on chelating ligands for Signal Amplification By Reversible Exchange (SABRE) catalysts that permit hyperpolarisation on otherwise sterically hindered substrates. We demonstrate 1 H enhancements of ∼100-fold over 8.5 T thermal for 2-substituted pyridines, and smaller, yet significant enhancements for provitamin B 6 and caffeine. We also show 15 N-enhancements of ∼1000-fold and 19 F-enhancements of 30-fold. Here we report on chelating ligands for Signal Amplification By Reversible Exchange (SABRE) catalysts that permit hyperpolarisation on otherwise sterically hindered substrates.
Bibliography:10.1039/d0cc01330g
Electronic supplementary information (ESI) available: Synthesis of the catalyst, detailed DFT calculations, spectral data, magnetic evolution field dependence, and description of experimental details. See DOI
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These authors contributed equally.
J. F. P. C and A. W. J. L. contributed equally, conducted most experimental work, wrote and edited the paper. Z.Z and J. R. L. helped with experimental work and edited the paper. R. L. conducted all ab-initio calculations. R V. S. and E.Y.C. conducted the fluorine hyperpolarisation experiments and edited the paper. V. B. advised the ab-initio calculations and edited/revised the paper, W. S. W. advised the team. S. J. M. advised on chemical design and edited the paper. T. T. advised on data acquisition, wrote, edited and revised the paper.
Author Contributions
ISSN:1359-7345
1364-548X
DOI:10.1039/d0cc01330g