Федеральное государственное бюджетное учреждение науки
Новосибирский институт органической химии им. Н.Н. Ворожцова
Сибирского отделения Российской академии наук

На сайте журнала Dalton Transactions (IF 4,052) опубликована статья с участием сотрудника Института   д.х.н. Е.В. Третьякова:

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



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 >C[double bond, length as m-dash]N(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 >C[double bond, length as m-dash]N–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.


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