Related Experiment Video
Updated: Mar 13, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
The Relationship between NMR Chemical Shifts of Thermally Polarized and Hyperpolarized 89 Y Complexes and Their
Yixun Xing1, Ashish K Jindal2, Martín Regueiro-Figueroa3
1Department of Chemistry, University of Texas, Dallas, 800 West Campbell Road, Richardson, Texas, 75080, USA.
Abstract:
Recently developed dynamic nuclear polarization (DNP) technology offers the potential of increasing the NMR sensitivity of even rare nuclei for biological imaging applications. Hyperpolarized 89 Y 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 89 Y samples of a variety of yttrium complexes. A dataset of 89 Y NMR data composed of 23 complexes with polyaminocarboxylate ligands was obtained using hyperpolarized 89 Y measurements or 1 H,89 Y-HMQC spectroscopy. These data were used to derive an empirical equation that describes the correlation between the 89 Y chemical shift and the chemical structure of the complexes. This empirical correlation serves as a guide for the design of 89 Y sensors. Relativistic (DKH2) DFT calculations were found to predict the experimental 89 Y chemical shifts to a rather good accuracy.
Related Concept Videos
Other Nuclides: 31P, 19F, 15N NMR
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a...
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
¹H NMR: Complex Splitting
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
Proton (¹H) NMR: Chemical Shift
Absorption signals of all the protium nuclei...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

