The Relationship between NMR Chemical Shifts of Thermally Polarized and Hyperpolarized89Y Complexes and Their Solution Structures

Yixun Xing, Ashish K. Jindal, Martín Regueiro-Figueroa, Mariane Le Fur, Nelly Kervarec, Piyu Zhao, Zoltan Kovacs, Laura Valencia, Paulo Pérez-Lourido, Raphaël Tripier, David Esteban-Gómez, Carlos Platas-Iglesias, A. Dean Sherry

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Abstract

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.

Original languageEnglish (US)
Pages (from-to)16657-16667
Number of pages11
JournalChemistry - A European Journal
Volume22
Issue number46
DOIs
Publication statusPublished - 2016

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Keywords

  • density functional calculations
  • hyperpolarization
  • magnetic resonance imaging
  • NMR spectroscopy
  • yttrium

ASJC Scopus subject areas

  • Chemistry(all)

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