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Updated: Jan 26, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Detailed electronic structure of a high-spin cobalt(ii) complex determined from NMR and THz-EPR spectroscopy
Alexander A Pavlov1, Joscha Nehrkorn, Yanina A Pankratova
1A.N.Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilova str. 28, 119991, Moscow, Russia. pavlov@ineos.ac.ru.
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.
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