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Computational search for radical-bearing stilbene derivatives with switchable magnetic properties

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Abstract

Stilbene derivatives bearing radical groups in meta-positions of phenyl rings were studied in terms of the density functional theory by the M05-2X/6-311++G(d,p) and (B3LYP+D3BJ)/6-311++G(d,p) methods. The introduction of bulky paramagnetic substituents is not accompanied by an increase in the energy differences between the isomers. This allows one to expect photoisomerization of the title compounds. Calculations predict very weak exchange interactions between the unpaired electrons of the trans- and cis- isomers. In the cyclic forms bearing the 1,2,3,5-dithiadiazolyl and 1,5-dimethyl-6-oxoverd-azyl groups the generalized π-system comprising the radicals and the dihydrophenanthrene skeleton provides a strong antiferromagnetic exchange channel, which leads to significant variation of magnetic properties as a result of isomerization.

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Funding

This work was financially supported by the Russian Science Foundation (Project No. 22-23-01006, https://rscf.ru/project/22-23-01006/).

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  1. Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russia

    A. G. Starikov, M. G. Chegerev, A. A. Starikova & V. I. Minkin

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  1. A. G. Starikov
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  2. M. G. Chegerev
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  3. A. A. Starikova
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Correspondence to A. G. Starikov.

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Dedicated to Academician of the Russian Academy of Sciences V. I. Ovcharenko on the occasion of his 70th birthday.

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1369–1377, July, 2022.

No human or animal subjects were used in this research.

The authors declare no competing interests.

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Starikov, A.G., Chegerev, M.G., Starikova, A.A. et al. Computational search for radical-bearing stilbene derivatives with switchable magnetic properties. Russ Chem Bull 71, 1369–1377 (2022). https://doi.org/10.1007/s11172-022-3542-y

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