Multi-Step Spin Crossover Accompanied by Symmetry Breaking in an FeIII Complex: Crystallographic Evidence and DFT Studies

Authors

  • Zhao-Yang Li,

    1. Institute for Materials Chemistry and Engineering, Kyushu University, 6-1 Kasuga-koen, Fukuoka, 816-8580 (Japan), Fax: (+81) 925837787
    Search for more papers by this author
  • Jing-Wei Dai,

    1. Institute for Materials Chemistry and Engineering, Kyushu University, 6-1 Kasuga-koen, Fukuoka, 816-8580 (Japan), Fax: (+81) 925837787
    Search for more papers by this author
  • Dr. Yoshihito Shiota,

    1. Institute for Materials Chemistry and Engineering, Kyushu University, Nishi-ku, Fukuoka, 819-0395 (Japan)
    Search for more papers by this author
  • Kazunari Yoshizawa,

    1. Institute for Materials Chemistry and Engineering, Kyushu University, Nishi-ku, Fukuoka, 819-0395 (Japan)
    Search for more papers by this author
  • Dr. Shinji Kanegawa,

    1. Institute for Materials Chemistry and Engineering, Kyushu University, 6-1 Kasuga-koen, Fukuoka, 816-8580 (Japan), Fax: (+81) 925837787
    Search for more papers by this author
  • Prof. Osamu Sato

    Corresponding author
    1. Institute for Materials Chemistry and Engineering, Kyushu University, 6-1 Kasuga-koen, Fukuoka, 816-8580 (Japan), Fax: (+81) 925837787
    • Institute for Materials Chemistry and Engineering, Kyushu University, 6-1 Kasuga-koen, Fukuoka, 816-8580 (Japan), Fax: (+81) 925837787
    Search for more papers by this author

Abstract

original image

Spin doctor: A mononuclear ferric complex [Fe(H-5-Br-thsa)(5-Br-thsa)]H2O (1) (H2-5-Br-thsa=5-bromo-2-hydroxybenzylidene)hydrazinecarbothioamide) was synthesized and its magnetic properties and structure were investigated by DFT calculations. This complex shows unprecedented reversible, six/five-step spin-crossover behavior accompanied by symmetry breaking. More importantly, each step in the multi-step transition was successfully characterized by single-crystal X-ray diffraction.

Ancillary