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

Christos P. Constantinides, Andrey A. Berezin, Maria Manoli, Gregory M. Leitus, Michael Bendikov, Jeremy M. Rawson, Panayiotis A. Koutentis

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17 Citations (Scopus)


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).

Original languageEnglish
Pages (from-to)949-954
Number of pages6
JournalNew Journal of Chemistry
Issue number3
Publication statusPublished - Mar 2014

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Materials Chemistry

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    Constantinides, C. P., Berezin, A. A., Manoli, M., Leitus, G. M., Bendikov, M., Rawson, J. M., & Koutentis, P. A. (2014). Effective exchange coupling in alternating-chains of a π-extended 1,2,4-benzotriazin-4-yl. New Journal of Chemistry, 38(3), 949-954. https://doi.org/10.1039/c3nj01235b