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Title: The SABRE project and the SABRE Proof-of-Principle
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  1. A series of bidentate N-heterocyclic carbene (NHC) iridium catalysts, [Ir(κC,N-NHC)H 2 L 2 ]BPh 4 , are proposed for SABRE hyperpolarization. The steric and electronic properties of the NHCs are used to tune substrate affinity and thereby SABRE efficiency. The sterically hindered substrates 2,4-diaminopyrimidine and trimethoprim yielded maximum proton NMR signal enhancements of ∼300-fold and ∼150-fold, respectively.
  2. 15 N spin–lattice relaxation dynamics in metronidazole- 15 N 3 and metronidazole- 15 N 2 isotopologues are studied for rational design of 15 N-enriched biomolecules for signal amplification by reversible exchange in microtesla fields. 15 N relaxation dynamics mapping reveals the deleterious effects of interactions with the polarization transfer catalyst and a quadrupolar 14 N nucleus within the spin-relayed 15 N– 15 N network.
  3. 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.