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Updated: May 15, 2026

High-Temperature and High-Pressure In situ Magic Angle Spinning Nuclear Magnetic Resonance Spectroscopy
Published on: October 9, 2020
Communication: paramagnetic NMR chemical shift in a spin state subject to zero-field splitting
Alessandro Soncini1, Willem Van den Heuvel
1School of Chemistry, The University of Melbourne, Victoria 3010, Australia. asoncini@unimelb.edu.au
Abstract:
We derive a general formula for the paramagnetic NMR nuclear shielding tensor of an open-shell molecule in a pure spin state, subject to a zero-field splitting (ZFS). Our findings are in contradiction with a previous proposal. We present a simple application of the newly derived formula to the case of a triplet ground state split by an easy-plane ZFS spin Hamiltonian. When kT is much smaller than the ZFS gap, thus a single non-degenerate level is thermally populated, our approach correctly predicts a temperature-independent paramagnetic shift, while the previous theory leads to a Curie temperature dependence.
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