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Keywords = non-alternant polyradicals

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11 pages, 21344 KB  
Article
Fully Conjugated Heteroatomic Non- and Quasi-Alternant Polyradicals
by Sergi Betkhoshvili, Jordi Poater, Ibério de P. R. Moreira and Josep Maria Bofill
Chemistry 2025, 7(2), 45; https://doi.org/10.3390/chemistry7020045 - 18 Mar 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, the latter of which is used as a source of aromatic stabilization. By controlling the topology of the π-systems, we can restrict the [...] Read more.
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, the 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 antiaromaticity 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 to heteroatomic and non/quasi-alternant organic systems. The ability to create polyradicals with different classes of organic compounds establishes the possibility of creating multifunctional organic materials with tunable magnetic properties. Full article
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