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

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

Журнал

Dalton Transactions
ISSN: 1477-9234 , E-ISSN: 1477-9226

Вых. Данные

Год: 2020, Том: 49, Номер: 46, Страницы: 16916-16927 Страниц : 12 DOI: 10.1039/d0dt03184d

Авторы

Kadilenko E.M. ^1,2 , Gritsan N.P. ^1,2 , Tretyakov E.V. ^3,4 , Fokin S.V. ⁵ , Romanenko G.V. ⁵ , Bogomyakov A.S. ^2,5 , Gorbunov D.E. ^1,2 , Schollmeyer D. ⁶ , Baumgarten Martin ⁷ , Ovcharenko V.I. ⁵

Организации

1	V. V. Voevodsky Institute of Chemical Kinetics and Combustion, 3 Institutskaya Str., Novosibirsk 630090, Russia
2	Novosibirsk State University, 2 Pirogova Str., Novosibirsk 630090, Russia
3	N. N. Vorozhtsov Institute of Organic Chemistry, 9 Ac. Lavrentiev Avenue, Novosibirsk 630090, Russia
4	N.D. Zelinsky Institute of Organic Chemistry, 47 Leninsky Prospect, Moscow 119991, Russia
5	International Tomography Center, 3a Institutskaya Str., Novosibirsk 630090, Russia
6	Johannes Gutenberg-University Mainz, Duesbergweg 10–14, Mainz, Germany
7	Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

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.

Kadilenko E.M. , Gritsan N.P. , Tretyakov E.V. , Fokin S.V. , Romanenko G.V. , Bogomyakov A.S. , Gorbunov D.E. , Schollmeyer D. , Baumgarten M. , Ovcharenko V.I.
A black-box approach to the construction of metal-radical multispin systems and analysis of their magnetic properties
Dalton Transactions. 2020. V.49. N46. P.16916-16927. DOI: 10.1039/d0dt03184d WOS Scopus OpenAlex

Web of science:	WOS:000597124500038
Scopus:	2-s2.0-85097583789
OpenAlex:	W3103483503

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