2024
DOI: 10.1021/acs.jpclett.4c00686
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Pathway to Polyradicals: A Planar and Fully π-Conjugated Organic Tetraradical(oid)

Sergi Betkhoshvili,
Ibério de P. R. Moreira,
Jordi Poater
et al.

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.… Show more

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