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首页> 外文期刊>Chemistry: A European journal >The Relationship between NMR Chemical Shifts of Thermally Polarized and Hyperpolarized Y-89 Complexes and Their Solution Structures
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The Relationship between NMR Chemical Shifts of Thermally Polarized and Hyperpolarized Y-89 Complexes and Their Solution Structures

机译：热极化和超极化Y-89配合物的NMR化学位移与溶液结构的关系

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摘要

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-89 is an ideal candidate because of its narrow NMR linewidth, favorable spin quantum number (I=1/2 ), and long longitudinal relaxation times (T-1). Strong NMR signals were detected in hyperpolarized Y-89 samples of a variety of yttrium complexes. A dataset of Y-89 NMR data composed of 23 complexes with polyaminocarboxylate ligands was obtained using hyperpolarized Y-89 measurements or H-1,Y-89-HMQC spectroscopy. These data were used to derive an empirical equation that describes the correlation between the Y-89 chemical shift and the chemical structure of the complexes. This empirical correlation serves as a guide for the design of Y-89 sensors. Relativistic (DKH2) DFT calculations were found to predict the experimental Y-89 chemical shifts to a rather good accuracy.
机译：最近开发的动态核极化（DNP）技术为生物成像应用提供了甚至增加稀有核的NMR灵敏度的潜力。超极化Y-89是理想的候选物，因为它的NMR线宽窄，自旋量子数（I = 1/2）和纵向弛豫时间（T-1）长。在各种钇配合物的超极化Y-89样品中检测到强NMR信号。使用超极化Y-89测量或H-1，Y-89-HMQC光谱获得了由23种具有聚氨基羧酸酯配体的配合物组成的Y-89 NMR数据集。这些数据被用来得出一个经验方程，该方程描述了Y-89化学位移与配合物化学结构之间的相关性。这种经验相关性可作为Y-89传感器设计的指南。发现相对论（DKH2）DFT计算可预测实验Y-89化学位移的准确性。

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