Recently developed dynamic nuclear polarization (DNP) technology offers the potential of increasing the NMR sensitivity of even rare nuclei for biological imaging applications. Hyperpolarized89Y is an ideal candidate because of its narrow NMR linewidth, favorable spin quantum number (I= 1/2), and long longitudinal relaxation times (T1). Strong NMR signals were detected in hyperpolarized89Y samples of a variety of yttrium complexes. A dataset of89Y NMR data composed of 23 complexes with polyaminocarboxylate ligands was obtained using hyperpolarized89Y measurements or1H,89Y-HMQC spectroscopy. These data were used to derive an empirical equation that describes the correlation between the89Y chemical shift and the chemical structure of the complexes. This empirical correlation serves as a guide for the design of89Y sensors. Relativistic (DKH2) DFT calculations were found to predict the experimental89Y chemical shifts to a rather good accuracy.
- density functional calculations
- magnetic resonance imaging
- NMR spectroscopy
ASJC Scopus subject areas