Pyridyl‐substituted nitronyl nitroxides: comprehensive magnetochemical and quantum chemical study

Pyridyl‐substituted nitronyl nitroxides: comprehensive magnetochemical and quantum chemical study Full article

Journal

Chemistry: A European Journal
ISSN: 0947-6539 , E-ISSN: 1521-3765

Output data

Year: 2024, Volume: 30, Number: 46, Article number : e202400873, Pages count : DOI: 10.1002/chem.202400873

Authors

Chernavin Platon ^1,2 , Letyagin Gleb ^1,2 , Tolstikov Svyatoslav ¹ , Kolesnikov Andrey ^1,3 , Romanenko Galina ¹ , Smirnova Kristina ^1,2 , Borodulina Alexandra ^1,2 , Ovcharenko Victor ¹ , Bogomyakov Artem ^1,2

Affiliations

1	International Tomography Center SB RAS, Laboratory of Multispin Coordination Compounds, Institutskaya, 3a, Novosibirsk, Russia (International Tomography Center), 630090 Novosibirsk, RUSSIAN FEDERATION
2	Novosibirsk State UniversityPirogova St. 2, 630090, Novosibirsk (Russian Federation)
3	Zelinsky Institute of Organic Chemistry RAS, Laboratory of Metal-Complex and Nanoscale Catalysts, 47, Leninsky Prospekt, 119991 Moscow, RUSSIAN FEDERATION

A series of pyridyl-substituted nitronyl nitroxides was synthesized and structurally characterized. A comprehensive magnetochemical and quantum chemical study of extended raw of the nitroxides with different substituents R in the pyridine fragment was performed. It was shown, that temperature-dependent magnetic properties are determined by the short contacts between nitroxide groups of adjacent molecules as well as between nitroxide group and methyl substituents in the pseudo axial positions of imidazoline fragments. Quantum chemistry allows to select the appropriate model of exchange cluster for analysis of experimental magnetic data and evaluation of the exchange interaction parameters. For NN–PyCl the “order-disorder” transition was detected by means of low temperature XRD. The difference in the experimental and calculated exchange interaction energies may serve as an indicator of temperature-induced structural rearrangements. For instance, for methyl substituted nitronyl nitroxide NN-PyMe structural transformations and significant changes in exchange interaction energies were observed.

Chernavin P. , Letyagin G. , Tolstikov S. , Kolesnikov A. , Romanenko G. , Smirnova K. , Borodulina A. , Ovcharenko V. , Bogomyakov A.
Pyridyl‐substituted nitronyl nitroxides: comprehensive magnetochemical and quantum chemical study
Chemistry: A European Journal. 2024. V.30. N46. e202400873 . DOI: 10.1002/chem.202400873 Scopus OpenAlex

Scopus:	2-s2.0-85199988064
OpenAlex:	W4399632642

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