Detailed electronic structure of a high-spin cobalt(II) complex determined from 
NMR and THz-EPR spectroscopy

Pavlov, Alexander A.; Nehrkorn, Joscha Paul; Pankratova, Yanina A.; Ozerov, Mykhaylo; Mikhalyova, Elena A.; Polezhaev, Alexander V.; Nelyubina, Yulia V.; Novikov, Valentin V.

doi:10.1039/c9cp01474h

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Detailed electronic structure of a high-spin cobalt(II) complex determined from NMR and THz-EPR spectroscopy

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

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Citation

Pavlov, A. A., Nehrkorn, J. P., Pankratova, Y. A., Ozerov, M., Mikhalyova, E. A., Polezhaev, A. V., et al. (2019). Detailed electronic structure of a high-spin cobalt(II) complex determined from NMR and THz-EPR spectroscopy. Physical Chemistry Chemical Physics, 21(16), 8201-8204. doi:10.1039/c9cp01474h.

Cite as: https://hdl.handle.net/21.11116/0000-0006-5D42-8

Abstract

Here we report a combined use of THz-EPR and NMR spectroscopy for obtaining a detailed electronic structure of a long-known high-spin complex, cobalt(ii) bis[tris(pyrazolyl)borate]. The lowest inter-Kramers transition was directly measured by THz-EPR spectroscopy, while the energies of higher Kramers doublets were estimated by a recently proposed NMR-based approach. Together, they produced magnetic parameters for a full model that explicitly includes spin-orbit coupling. This approach is applicable to all transition metal ions for which the spin-orbit coupling cannot be treated perturbatively.