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Fully Conjugated Heteroatomic Non- and Quasi-Alternant Polyradicals

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Submitted:

03 February 2025

Posted:

04 February 2025

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Abstract
In this work, we present fully π-conjugated diradical(oid)s and tetraradical(oid)s with five-membered non-alternant cyclopentadienyl and quasi-alternant thiophene rings, latter of which is used as a source of aromatic stabilization. By controlling the topology of the π-systems, we can restrict the lower-bound number of unpaired electrons. Aromaticity and/or anti-aromaticity in the different configurations of the compounds can be used to design conjugated compounds with high open-shell characters. We also designed the diradical(oid) based only on the five-membered rings, without any terminal radical groups. This work exemplifies the application of our theory of rational design of polyradicals with the heteroatomic and non/quasi-alternant organic systems. The ability to create polyradicals with different classes of organic compounds offers possibilities to create multifunctional organic materials with tunable magnetic properties.
Keywords: 
non-alternant polyradicals; heteroatomic magnetic systems; thiophene-based polyradicals; organic magnetic materials
Subject: 
Chemistry and Materials Science  -   Organic Chemistry
Copyright: This open access article is published under a Creative Commons CC BY 4.0 license, which permit the free download, distribution, and reuse, provided that the author and preprint are cited in any reuse.

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