DOE OSTI · 3677097
Zero-field J-spectroscopy of quadrupolar nuclei
Abstract
Abstract Zero- to ultralow-field nuclear magnetic resonance (ZULF NMR) allows molecular structure elucidation via measurement of electron-mediated spin-spinJ-couplings. This study examines zero-fieldJ-spectra from molecules with quadrupolar nuclei, exemplified by solutions of various isotopologues of ammonium cations. The spectra reveal differences between various isotopologues upon extracting preciseJ-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-nitrogenJ-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.
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Picazo-Frutos, Román (ORCID:0000000261901975), Sheberstov, Kirill, Blanchard, John (ORCID:0000000216216637), Van Dyke, Erik, Reh, Moritz, Sjoelander, Tobias, Pines, Alexander (ORCID:0000000251137715), Budker, Dmitry (ORCID:0000000273564814), Barskiy, Danila (ORCID:0000000228197584). 2024-05-27. Zero-field J-spectroscopy of quadrupolar nuclei. https://doi.org/10.1038/s41467-024-48390-2
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