Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 22, Issue 46, Pages 16657-16667Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201602901
Keywords
density functional calculations; hyperpolarization; magnetic resonance imaging; NMR spectroscopy; yttrium
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Funding
- Ministerio de Economia y Competitividad [CTQ2013-43243-P, CTQ2015-71211-REDT]
- National Institutes of Health [EB-015908, CA-115531]
- Robert A. Welch Foundation [AT-584]
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Recently developed dynamic nuclear polarization (DNP) technology offers the potential of increasing the NMR sensitivity of even rare nuclei for biological imaging applications. Hyperpolarized Y-89 is an ideal candidate because of its narrow NMR linewidth, favorable spin quantum number (I=1/2 ), and long longitudinal relaxation times (T-1). Strong NMR signals were detected in hyperpolarized Y-89 samples of a variety of yttrium complexes. A dataset of Y-89 NMR data composed of 23 complexes with polyaminocarboxylate ligands was obtained using hyperpolarized Y-89 measurements or H-1,Y-89-HMQC spectroscopy. These data were used to derive an empirical equation that describes the correlation between the Y-89 chemical shift and the chemical structure of the complexes. This empirical correlation serves as a guide for the design of Y-89 sensors. Relativistic (DKH2) DFT calculations were found to predict the experimental Y-89 chemical shifts to a rather good accuracy.
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