ArticleThe journal of physical chemistry letters2024
Pathway to Polyradicals: A Planar and Fully π-Conjugated Organic Tetraradical(oid).
Article in The journal of physical chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Aromaticity-Induced Spin State Switching and High-Spin States in Non-Alternant Polyradicals.Journal of computational chemistry · 2026Article
- High-Spin Porphyrin Polyradicals.ACS omega · 2026Article
- Leap from Diradicals to Tetraradicals by Topological Control of π-Conjugation.The Journal of organic chemistry · 2024Article
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Authors and funding
4 authors.
Funding
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Abstract
In this work, we provide a general strategy to stabilize the ground state of polyradical(oid)s and make higher spin states thermally accessible. As a proof of concept, we propose to merge two planar fully π-conjugated diradical(oid)s to obtain a planar and cross-conjugated tetraradical(oid). Using multireference quantum chemistry methods, we show that the designed tetraradical(oid) is stabilized by aromaticity and delozalization in the π-system and has six thermally accessible spin states within 1.72 kcal/mol. Analysis of the electronic structure of these six states of the tetraradical(oid) shows that its frontier π-system consists of two weakly interacting subsystems: aromatic cycles and four unpaired electrons. Conjugation between unpaired electrons, which favors closed-shell structures, is mitigated by delocalization and the aromaticity of the bridging groups, leading to the synergistic cross-coupling between two diradical(oid) subunits to stabilize the tetraradical(oid) electronic structure.
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