Nitronyl Nitroxyl Diradical with Pyrene Backbone: Synthesis, Quantum Chemical and X/Q-Band EPR Study

Nitronyl Nitroxyl Diradical with Pyrene Backbone: Synthesis, Quantum Chemical and X/Q-Band EPR Study Full article

Journal

Applied Magnetic Resonance
ISSN: 1613-7507

Output data

Year: 2025, Volume: 56, Pages: 125–135 Pages count : DOI: 10.1007/s00723-024-01703-6

Authors

Zayakin Igor A. ¹ , Kurganskii Ivan V. ² , Keerthi Ashok ³ , Baumgarten Martin ⁴ , Dmitriev Alexey A. ⁵ , Gritsan Nina.P. ⁵ , Tolstikov Svyatoslav E. ² , Sagdeev Renad Z. ² , Korlyukov Alexander A. ⁶ , Tretyakov Evgeny V. ¹ , Fedin Matvey V. ²

Affiliations

1	N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Ave. 47, Moscow, Russian Federation, 119991
2	International Tomography Center SB RAS, Novosibirsk, Russian Federation, 630090
3	Department of Chemistry, School of Natural Sciences, the University of Manchester, Oxford Road, Manchester, M13 9PL, UK
4	Max Planck Institute for Polymer Research, Ackermannweg10, 55128, Mainz, Germany
5	V.V. Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Branch of Russian Academy of Sciences, Institutskaya Str. 3, Novosibirsk, Russian Federation, 630090
6	A.N. Nesmeyanov Institute of Organoelement Compounds, 28 Vavilov Str, Moscow, Russian Federation, 119991

We report the synthesis and EPR and quantum chemical study of a new nitronyl nitroxyl diradical with a pyrene backbone. EPR at the X- and Q-bands indicates weak dipolar coupling between electron spins, the magnitude of which is comparable to hyperfine interactions in nitronyl nitroxide moieties. Quantum chemical calculations predict weak ferromagnetic interaction between radical fragments, which is nevertheless large on the EPR scale. Using additional Q-band measurements on the reference monoradical to accurately determine the g- and A-tensor components and results of quantum chemical calculations, the X/Q-band spectra of the diradical were satisfactorily modelled using a D-value of 82 MHz. The spectroscopic information obtained can be useful in the design of polyradical systems with similar backbones.

Zayakin I.A. , Kurganskii I.V. , Keerthi A. , Baumgarten M. , Dmitriev A.A. , Gritsan N.P. , Tolstikov S.E. , Sagdeev R.Z. , Korlyukov A.A. , Tretyakov E.V. , Fedin M.V.
Nitronyl Nitroxyl Diradical with Pyrene Backbone: Synthesis, Quantum Chemical and X/Q-Band EPR Study
Applied Magnetic Resonance. 2025. V.56. P.125–135. DOI: 10.1007/s00723-024-01703-6 WOS OpenAlex

Web of science:	WOS:001296481200001
OpenAlex:	W4401824176

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