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

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

doi:10.1039/c9cp01474h

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

Phys Chem Chem Phys. 2019 Apr 17;21(16):8201-8204. doi: 10.1039/c9cp01474h.

Authors

Alexander A Pavlov¹, Joscha Nehrkorn, Yanina A Pankratova, Mykhaylo Ozerov, Elena A Mikhalyova, Alexander V Polezhaev, Yulia V Nelyubina, Valentin V Novikov

Affiliation

¹ A.N.Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilova str. 28, 119991, Moscow, Russia. pavlov@ineos.ac.ru.

PMID: 30950488
DOI: 10.1039/c9cp01474h

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.