Magneto-structural correlation of cyano-substituted 3-: Tert -butyl-1-phenyl-1,2,4-benzotriazin-4-yl: Spin transition behaviour observed in a 6-cyano derivative

Yusuke Takahashi, Naoya Tsuchiya, Youhei Miura, Naoki Yoshioka

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New cyano-substituted 3-tert-butylbenzotriazinyls, 7CN and 6CN, were synthesized and their spectroscopic properties and magneto-structural correlation were investigated. The radical 7CN formed a 1D columnar structure and displayed an antiferromagnetic interaction along the column (J = -15.8 cm-1). The 6-cyano substituted radical 6CN also formed a 1D columnar structure and exhibited a reversible spin transition at ca. 284 K in the range of 6 K. The molecular arrangements in the high-temperature phase (300 K) and low-temperature phase (263 K) were evaluated by X-ray crystallographic analysis and the molecules slightly rotated while remaining in the 1D columnar structure, resulting in a phase transition. The spin transition behaviour was caused by the structural phase transition, which was consistent with the DSC and computational studies.

Original languageEnglish
Pages (from-to)9949-9955
Number of pages7
JournalNew Journal of Chemistry
Issue number12
Publication statusPublished - 2018 Jan 1


ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Materials Chemistry

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