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Effective exchange coupling in alternating-chains of a π-extended 1,2,4-benzotriazin-4-yl

Constantinides, Christos P., Berezin, Andrey A., Manoli, Maria, Leitus, Gregory M., Bendikov, Michael, Rawson, Jeremy M. and Koutentis, Panayiotis A. 2014. Effective exchange coupling in alternating-chains of a π-extended 1,2,4-benzotriazin-4-yl. New Journal of Chemistry 38 (3) , pp. 949-954. 10.1039/C3NJ01235B

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Air stable 1,3,7-triphenyl-1,4-dihydrothiazolo[5′,4′:4,5]benzo[1,2-e][1,2,4]triazin-4-yl packs in 1D π stacks made of radical pairs with alternate short and long interplanar distances. The magnetic susceptibility exhibits a broad maximum at 73 ± 5 K and is interpreted in terms of an alternating antiferromagnetic Heisenberg linear chain model with an average exchange interaction of J = −43.8 cm−1 and an alternation parameter α = 0.3 (gsolid = 2.0028). The enhanced overlap between the π-extended SOMO orbitals leads to strong antiferromagnetic interactions along the chains (J1 = −87.6 cm−1 and J2 = −26.3 cm−1).

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1144-0546
Date of Acceptance: 5 December 2013
Last Modified: 20 Jan 2020 15:00

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