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Issue 3, 2014
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Effective exchange coupling in alternating-chains of a π-extended 1,2,4-benzotriazin-4-yl

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Abstract

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).

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

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Article information


Submitted
08 Oct 2013
Accepted
05 Dec 2013
First published
06 Dec 2013

New J. Chem., 2014,38, 949-954
Article type
Paper
Author version available

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

C. P. Constantinides, A. A. Berezin, M. Manoli, G. M. Leitus, M. Bendikov, J. M. Rawson and P. A. Koutentis, New J. Chem., 2014, 38, 949
DOI: 10.1039/C3NJ01235B

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