Pyridyl-Substituted Nitronyl Nitroxides: Comprehensive Magnetochemical and Quantum Chemical Study.

Autor: Chernavin PA; International Tomography Center, Siberian Branch of the Russian Academy of Sciences, Institutskaya St. 3a, 630090, Novosibirsk, Russian Federation.; Novosibirsk State University, Pirogova St. 2, 630090, Novosibirsk, Russian Federation., Letyagin GA; International Tomography Center, Siberian Branch of the Russian Academy of Sciences, Institutskaya St. 3a, 630090, Novosibirsk, Russian Federation.; Novosibirsk State University, Pirogova St. 2, 630090, Novosibirsk, Russian Federation., Tolstikov SE; International Tomography Center, Siberian Branch of the Russian Academy of Sciences, Institutskaya St. 3a, 630090, Novosibirsk, Russian Federation., Kolesnikov AE; International Tomography Center, Siberian Branch of the Russian Academy of Sciences, Institutskaya St. 3a, 630090, Novosibirsk, Russian Federation.; N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Ave. 47, 119991, Moscow, Russian Federation., Romanenko GV; International Tomography Center, Siberian Branch of the Russian Academy of Sciences, Institutskaya St. 3a, 630090, Novosibirsk, Russian Federation., Smirnova KA; International Tomography Center, Siberian Branch of the Russian Academy of Sciences, Institutskaya St. 3a, 630090, Novosibirsk, Russian Federation.; Novosibirsk State University, Pirogova St. 2, 630090, Novosibirsk, Russian Federation., Borodulina AV; International Tomography Center, Siberian Branch of the Russian Academy of Sciences, Institutskaya St. 3a, 630090, Novosibirsk, Russian Federation.; Novosibirsk State University, Pirogova St. 2, 630090, Novosibirsk, Russian Federation., Ovcharenko VI; International Tomography Center, Siberian Branch of the Russian Academy of Sciences, Institutskaya St. 3a, 630090, Novosibirsk, Russian Federation., Bogomyakov AS; International Tomography Center, Siberian Branch of the Russian Academy of Sciences, Institutskaya St. 3a, 630090, Novosibirsk, Russian Federation.; Novosibirsk State University, Pirogova St. 2, 630090, Novosibirsk, Russian Federation.
Jazyk: angličtina
Zdroj: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2024 Aug 19; Vol. 30 (46), pp. e202400873. Date of Electronic Publication: 2024 Jul 29.
DOI: 10.1002/chem.202400873
Abstrakt: 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-Py Cl 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-Py Me structural transformations and significant changes in exchange interaction energies were observed.
(© 2024 Wiley-VCH GmbH.)
Databáze: MEDLINE
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