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

doi:10.1002/chem.201602901

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

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

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 language	English (US)
Pages (from-to)	16657-16667
Number of pages	11
Journal	Chemistry - A European Journal
Volume	22
Issue number	46
DOIs	https://doi.org/10.1002/chem.201602901
State	Published - Nov 7 2016

Keywords

NMR spectroscopy
density functional calculations
hyperpolarization
magnetic resonance imaging
yttrium

ASJC Scopus subject areas

Catalysis
Organic Chemistry

Access to Document

10.1002/chem.201602901

Cite this

Xing, Y., Jindal, A. K., Regueiro-Figueroa, M., Le Fur, M., Kervarec, N., Zhao, P., Kovacs, Z., Valencia, L., Pérez-Lourido, P., Tripier, R., Esteban-Gómez, D., Platas-Iglesias, C., & Sherry, A. D. (2016). The Relationship between NMR Chemical Shifts of Thermally Polarized and Hyperpolarized⁸⁹Y Complexes and Their Solution Structures. Chemistry - A European Journal, 22(46), 16657-16667. https://doi.org/10.1002/chem.201602901

Xing, Y, Jindal, AK, Regueiro-Figueroa, M, Le Fur, M, Kervarec, N, Zhao, P, Kovacs, Z, Valencia, L, Pérez-Lourido, P, Tripier, R, Esteban-Gómez, D, Platas-Iglesias, C & Sherry, AD 2016, 'The Relationship between NMR Chemical Shifts of Thermally Polarized and Hyperpolarized⁸⁹Y Complexes and Their Solution Structures', Chemistry - A European Journal, vol. 22, no. 46, pp. 16657-16667. https://doi.org/10.1002/chem.201602901

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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.",

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