A Synergy and Struggle of EPR, Magnetometry and NMR: A Case Study of Magnetic 
Interaction Parameters in a Six-Coordinate Cobalt(II) Complex

Pavlov, Alexander A.; Nehrkorn, Joscha Paul; Zubkevich V, Sergey; Fedin V, Matvey; Holldack, Karsten; Schnegg, Alexander; Novikov, Valentin V.

doi:10.1021/acs.inorgchem.0c01191

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A Synergy and Struggle of EPR, Magnetometry and NMR: A Case Study of Magnetic Interaction Parameters in a Six-Coordinate Cobalt(II) Complex

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Nehrkorn, Joscha Paul
Research Department DeBeer, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Schnegg, Alexander
Research Department DeBeer, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Citation

Pavlov, A. A., Nehrkorn, J. P., Zubkevich V, S., Fedin V, M., Holldack, K., Schnegg, A., et al. (2020). A Synergy and Struggle of EPR, Magnetometry and NMR: A Case Study of Magnetic Interaction Parameters in a Six-Coordinate Cobalt(II) Complex. Inorganic Chemistry, 59(15), 10746-10755. doi:10.1021/acs.inorgchem.0c01191.

Cite as: https://hdl.handle.net/21.11116/0000-0007-D344-E

Abstract

Herein, we combine for the first time SQUID magnetometry, cw-EPR, THz-EPR, and paramagnetic NMR spectroscopies to study the magnetic properties of a high-spin cobalt(II) heteroscorpionate complex. Complementary information provided by these methods allowed precise determination of the magnetic interaction parameters, thereby removing the ambiguity inherit to single-method studies. We systematically investigate the extent to which information about the magnetic interaction parameters can be deduced from reduced data sets. The detailed study revealed significant different magnetic properties in solid state and solution. To further exploit the information content of the solution NMR experimental results, we introduce the new concept of reduced paramagnetic shift. It allows for the determination of the magnetic axes and, subsequently, full NMR signal assignment. It is shown that even in complicated cases, in which common NMR analytics (integral intensities, relaxation factors, etc.) fail, it yields robust results.