Determination of long-range scalar (1)H-(1)H coupling constants responsible for polarization transfer in SABRE #DNPNMR

Eshuis, N., et al., Determination of long-range scalar (1)H-(1)H coupling constants responsible for polarization transfer in SABRE. J Magn Reson, 2016. 265: p. 59-66.

http://www.ncbi.nlm.nih.gov/pubmed/26859865

SABRE (Signal Amplification By Reversible Exchange) nuclear spin hyperpolarization method can provide strongly enhanced NMR signals as a result of the reversible association of small molecules with para-hydrogen (p-H2) at an iridium metal complex. The conversion of p-H2 singlet order to enhanced substrate proton magnetization within such complex is driven by the scalar coupling interactions between the p-H2 derived hydrides and substrate nuclear spins. In the present study these long-range homonuclear couplings are experimentally determined for several SABRE substrates using an NMR pulse sequence for coherent hyperpolarization transfer at high magnetic field. Pyridine and pyrazine derivatives appear to have a similar approximately 1.2Hz (4)J coupling to p-H2 derived hydrides for their ortho protons, and a much lower (5)J coupling for their meta protons. Interestingly, the (4)J hydride-substrate coupling for five-membered N-heterocyclic substrates is well below 1Hz.

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