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 derivativeElectronic supplementary information (ESI) available: Magnetic data; crystallographic data; the summery of DFT calculations; EPR, UV-vis, CV data. CCDC 1524669-1524671. For ESI and crystallographic data in CIF or another electronic format see DOI: 10.1039/c7nj04534d

• Main Authors: Takahashi, Yusuke, Tsuchiya, Naoya, Miura, Youhei, Yoshioka, Naoki
• Format: Article
• Language: English
• ISSN: 1144-0546; 1369-9261
• DOI: 10.1039/c7nj04534d

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. New cyano-substituted 3- tert -butylbenzotriazinyls, 7CN and 6CN , were synthesized and their spectroscopic properties and magneto-structural correlation were investigated.