Zero-field J-spectroscopy of quadrupolar nuclei

Román Picazo-Frutos, Kirill F. Sheberstov, John W. Blanchard, Erik Dyke, Moritz Reh, Tobias Sjoelander, Alexander Pines, Dmitry Budker and Danila A. Barskiy ()
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Román Picazo-Frutos: Helmholtz-Institut Mainz
Kirill F. Sheberstov: Helmholtz-Institut Mainz
John W. Blanchard: Helmholtz-Institut Mainz
Erik Dyke: Helmholtz-Institut Mainz
Moritz Reh: University of California—Berkeley
Tobias Sjoelander: University of Basel
Alexander Pines: University of California
Dmitry Budker: Helmholtz-Institut Mainz
Danila A. Barskiy: Helmholtz-Institut Mainz

Nature Communications, 2024, vol. 15, issue 1, 1-10

Abstract: Abstract Zero- to ultralow-field nuclear magnetic resonance (ZULF NMR) allows molecular structure elucidation via measurement of electron-mediated spin-spin J-couplings. This study examines zero-field J-spectra from molecules with quadrupolar nuclei, exemplified by solutions of various isotopologues of ammonium cations. The spectra reveal differences between various isotopologues upon extracting precise J-coupling values from pulse-acquire measurements. A primary isotope effect, $$\triangle J=\left({\gamma }_{{}^{14}{{{{{\rm{N}}}}}}}/{\gamma }_{{}^{15}{{{{{\rm{N}}}}}}}\right){J}_{{}^{15}{{{{{\rm{N}}}}}}{{{{{\rm{H}}}}}}}-{J}_{{}^{14}{{{{{\rm{N}}}}}}{{{{{\rm{H}}}}}}}\approx -58$$ △ J = γ 14 N / γ 15 N J 15 N H − J 14 N H ≈ − 58 mHz, is deduced by analysis of the proton-nitrogen J-coupling ratios. This study points toward further experiments with symmetric cations containing quadrupolar nuclei, promising applications in biomedicine, energy storage, and benchmarking quantum chemistry calculations.

Date: 2024
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DOI: 10.1038/s41467-024-48390-2

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