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

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• 作者：Dr. Yixun Xing ; Dr. Ashish K. Jindal ; Dr. Martí ; n Regueiro-Figueroa ; Dr. Mariane Le Fur ; Nelly Kervarec ; Piyu Zhao ; Dr. Zoltan Kovacs ; Dr. Laura Valencia ; Dr. Paulo P&eacute ; rez-Lourido ; Prof. Raphaë ; l Tripier ; Dr. David Esteban-Gó ; mez ; Dr. Carlos Platas-Iglesias and Prof. A. Dean Sherry
• 刊名：Chemistry - A European Journal
• 出版年：2016
• 出版时间：November 7, 2016
• 年：2016
• 卷：22
• 期：46
• 页码：16657-16667
• 全文大小：1271K
• ISSN：1521-3765

文摘

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=1/2 ), 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.