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ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF THE ISOMERS OF BIS-PHENALENYL STILBENE DERIVATIVES: A QUANTUM CHEMICAL STUDY

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Abstract

It is shown by quantum chemical simulations (DFT M05-2X/B3LYP+D3BJ/6-311++G(d,p)) that systems formed by the annulation of stilbene by radical phenalenyl groups exhibit significant variations of their structural parameters and magnetic properties. Depending on the attachment site of polycyclic fragments, three compounds having from nine to twelve isomers can be formed. The analysis of magnetic properties revealed a derivative exhibiting characteristics of a magnetic switch. Ferromagnetic interactions predicted for the isomers of another compound suggest it to be a triplet biradical.

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Funding

The study was funded 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, Rostov-on-Don, Russia

    A. G. Starikov, M. G. Chegerev & A. A. Starikova

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Russian Text © The Author(s), 2023, published in Zhurnal Strukturnoi Khimii, 2023, Vol. 64, No. 1, 104314.https://doi.org/10.26902/JSC_id104314

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Starikov, A.G., Chegerev, M.G. & Starikova, A.A. ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF THE ISOMERS OF BIS-PHENALENYL STILBENE DERIVATIVES: A QUANTUM CHEMICAL STUDY. J Struct Chem 64, 58–68 (2023). https://doi.org/10.1134/S0022476623010031

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