Аннотация
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
Язык оригинала | английский |
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Страницы (с-по) | 16916-16927 |
Число страниц | 12 |
Журнал | Dalton Transactions |
Том | 49 |
Номер выпуска | 46 |
DOI | |
Состояние | Опубликовано - 14 дек 2020 |