A black-box approach to the construction of metal-radical multispin systems and analysis of their magnetic properties

E. M. Kadilenko, N. P. Gritsan, E. V. Tretyakov, S. V. Fokin, G. V. Romanenko, A. S. Bogomyakov, D. E. Gorbunov, D. Schollmeyer, M. Baumgarten, V. I. Ovcharenko

Research output: Contribution to journalArticlepeer-review

Abstract

An interaction of M(hfac)2 (M = Mn or Ni) with N-(bis(4,4,5,5-tetramethyl-3-oxido-1-oxyl-4,5-dihydro-1H-imidazol-2-yl)methylene)-2-methyl-propan-2-amine oxide (a nitronyl nitroxide diradical with the >CN(O)-tert-Bu coupler) was investigated under various conditions. It was found that prolongation of reaction time caused transformation of the initial diradical into new diradicals with the unique >CN-OH coupling unit and formation of binuclear Mn(ii) and Ni(ii) complexes, which were characterized by X-ray diffraction analysis. The resulting binuclear heterospin complexes have a complicated magnetic structure with six paramagnetic centers and a number of exchange interaction channels between them, as well as between neighboring complexes. To adequately describe the magnetic properties of these complexes, high-level ab initio calculations of their electronic structure and parameters of the spin-Hamiltonian were carried out. The accuracy of the conventional broken-symmetry density functional theory approach in the calculation of the exchange interaction parameters was also verified

Original languageEnglish
Pages (from-to)16916-16927
Number of pages12
JournalDalton Transactions
Volume49
Issue number46
DOIs
Publication statusPublished - 14 Dec 2020

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