High-field NMR characterization and indirect J-spectroscopy of a nuclear spin chain [U-13C, 15N]-butyronitrile

High-field NMR characterization and indirect J-spectroscopy of a nuclear spin chain [U-13C, 15N]-butyronitrile Научная публикация

Журнал

Journal of Magnetic Resonance Open
ISSN: 2666-4410

Вых. Данные

Год: 2026, Том: 27, Номер статьи : 100222, Страниц : 5 DOI: 10.1016/j.jmro.2026.100222

Ключевые слова

Nuclear magnetic resonance; Zero- to ultralow-field NMR; Spin chains; J-couplings; Field cycling; Quantum simulations

Авторы

Kiryutin Alexey ^1,2 , Zhukov Ivan ² , Markelov Danil ² , Van Dyke Erik ^3,4 , Yurkovskaya Alexandra ² , Barskiy Danila ^5,6

Организации

1	Novosibirsk State University, Novosibirsk, Russia
2	International Tomography Center SB RAS, Novosibirsk, Russia
3	Johannes Gutenberg University Mainz, Mainz, Germany
4	Helmholtz Institute Mainz, Germany
5	Department of Chemistry, University of Miami, Coral Gables, USA
6	Frost Institute for Chemistry and Molecular Science, Coral Gables, USA

One-dimensional chains of coupled spins are minimal models of strongly correlated quantum matter, and have been proposed as wires for transporting quantum information. In liquids, rapid molecular tumbling averages anisotropic dipolar couplings and leaves effective isotropic scalar J-coupling Hamiltonians. At zero- to ultralow-field (ZULF) conditions, differences in frequency between nuclear spins of different types are quenched and the internal Hamiltonians can be closely approximated by an isotropic Heisenberg model. In this work,1 we present [U-13C, 15N]-butyronitrile as a chemically engineered nuclear spin chain whose full spin–spin coupling network can be determined and validated by combining high-field NMR detection with evolution at ultralow fields. Starting from high-field (9.4 T) NMR spectra of 1H, 13C, and 15N nuclei, we extract all relevant J-couplings within a 12-spin network (four 13C, one 15N, and seven 1H). We then employ a mechanical field-cycling apparatus to prepolarize the spins at high field, shuttle them into a magnetically shielded region for evolution at ≤50 nT, and detect signals after returning to high field. Fourier analysis of the ultralow-field evolution yields indirect J-spectra that are conceptually analogous to ZULF NMR spectra but measured by a high-field NMR spectrometer. We observe clear spectral features at J, 1.5J, and 2J, in good agreement with simulations using the extracted coupling matrix. Finally, we demonstrate 2D experiments that correlate high-field chemical shifts and, thus, fully map interactions within the molecular spin chain. Our results establish [U-13C, 15N]-butyronitrile as an extremely well-characterized spin chain model system and provide a quantitative Hamiltonian benchmark for future hyperpolarization and quantum-control studies.

Kiryutin A. , Zhukov I. , Markelov D. , Van Dyke E. , Yurkovskaya A. , Barskiy D.
High-field NMR characterization and indirect J-spectroscopy of a nuclear spin chain [U-13C, 15N]-butyronitrile
Journal of Magnetic Resonance Open. 2026. V.27. 100222 :1-5. DOI: 10.1016/j.jmro.2026.100222 OpenAlex

Поступила в редакцию:	26 февр. 2026 г.
Принята к публикации:	15 мая 2026 г.
Опубликована online:	20 мая 2026 г.
Опубликована в печати:	23 мая 2026 г.

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