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

• Published in: Chemistry : a European journal Vol. 22; no. 46; pp. 16657 - 16667
• Main Authors: Xing, Yixun, Jindal, Ashish K, Regueiro-Figueroa, Martín, Le Fur, Mariane, Kervarec, Nelly, Zhao, Piyu, Kovacs, Zoltan, Valencia, Laura, Pérez-Lourido, Paulo, Tripier, Raphaël, Esteban-Gómez, David, Platas-Iglesias, Carlos, Sherry, A Dean
• Format: Journal Article
• Language: English
• Published: Germany Wiley-VCH Verlag 07.11.2016
• Subjects: Chemical Sciences; density functional calculations; magnetic resonance imaging; hyperpolarization; yttrium; NMR spectroscopy
• ISSN: 0947-6539; 1521-3765
• DOI: 10.1002/chem.201602901

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 is an ideal candidate because of its narrow NMR linewidth, favorable spin quantum number (I=1/2 ), and long longitudinal relaxation times (T ). Strong NMR signals were detected in hyperpolarized Y samples of a variety of yttrium complexes. A dataset of Y NMR data composed of 23 complexes with polyaminocarboxylate ligands was obtained using hyperpolarized Y measurements or H, Y-HMQC spectroscopy. These data were used to derive an empirical equation that describes the correlation between the Y chemical shift and the chemical structure of the complexes. This empirical correlation serves as a guide for the design of Y sensors. Relativistic (DKH2) DFT calculations were found to predict the experimental Y chemical shifts to a rather good accuracy.