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The Relationship between NMR Chemical Shifts of Thermally Polarized and Hyperpolarized 89 Y Complexes and Their Solution Structures

Abstract : Recently developed dynamic nuclear polarization (DNP) technology offers the potential of increasing the NMR sensitivity of even rare nuclei for biological imaging applications. Hyperpolarized 89Y is an ideal candidate because of its narrow NMR linewidth, favorable spin quantum number (I=math formula ), and long longitudinal relaxation times (T1). Strong NMR signals were detected in hyperpolarized 89Y samples of a variety of yttrium complexes. A dataset of 89Y NMR data composed of 23 complexes with polyaminocarboxylate ligands was obtained using hyperpolarized 89Y measurements or 1H,89Y-HMQC spectroscopy. These data were used to derive an empirical equation that describes the correlation between the 89Y chemical shift and the chemical structure of the complexes. This empirical correlation serves as a guide for the design of 89Y sensors. Relativistic (DKH2) DFT calculations were found to predict the experimental 89Y chemical shifts to a rather good accuracy.
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https://hal.univ-brest.fr/hal-01539320
Contributor : Nicolas Renard <>
Submitted on : Wednesday, June 14, 2017 - 4:19:55 PM
Last modification on : Tuesday, May 26, 2020 - 11:50:04 AM

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Yixun Xing, Ashish K. Jindal, Martin Regueiro-Figueroa, Mariane Le Fur, Nelly Kervarec, et al.. The Relationship between NMR Chemical Shifts of Thermally Polarized and Hyperpolarized 89 Y Complexes and Their Solution Structures. Chemistry - A European Journal, Wiley-VCH Verlag, 2016, 22 (46), pp.16657 - 16667. ⟨10.1002/chem.201602901⟩. ⟨hal-01539320⟩

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