Theoretical Studies on the Magnetic and Conductive Properties of Crystals Containing Open-Shell Trioxotriangulene Radicals

• Kinoshita Keiji

  Department of Chemistry, Graduate School of Science, Osaka University

• Kawakami Takashi

  Department of Chemistry, Graduate School of Science, Osaka University Research Division, RIKEN Advanced Institute for Computational Science

• Morita Yasushi

  Department of Applied Chemistry, Faculty of Engineering, Aichi Institute of Technology

• Saito Toru

  Department of Chemistry, Graduate School of Science, Osaka University

• Yamanaka Shusuke

  Department of Chemistry, Graduate School of Science, Osaka University

• Okumura Mitsutaka

  Department of Chemistry, Graduate School of Science, Osaka University

• Yamaguchi Kizashi

  Department of Chemistry, Graduate School of Science, Osaka University

Abstract

Organic ferromagnets and advanced magneticmetals have received continued interest over many decades. The systematic investigation of open-shell radicals had been reported by Morita and co-workers. Especially, trioxotriangulene (TOT) as a pure organic radical source was expected to realize novel electrical and spin properties. Based on their experimental results, they pointed out that Br₃TOT and (t-Bu)₃TOT, which are two types of TOT-based crystals, have different electrical properties. In this study, we have attempted to investigate the origins of the novel properties of the two crystals from various points of view such as the shape of the TOT radicals, nature of stacking in the TOT column (sliding parallel versus antiparallel stacking), spatial interactions between neighboring pairs, various types of magnetic interactions (e.g., J_ab, U_eff, and t_ab) between two radicals, nature of the diradical character (y and y_sys) and related chemical indices (U, I), change in the binding energies with changing geometries, and electrical conductivity (i.e., I–V characteristics) of Au–TOT–TOT–Au systems. Finally, it is concluded that the magnetic interactions in the column structure for the former crystal are more effectively controlled than those in the latter crystal. High electric conductivity can be expected for Br₃TOT, whereas (t-Bu)₃TOT is thought to be a normal antiferromagnetic insulator.

Journal

• Bulletin of the Chemical Society of Japan

  Bulletin of the Chemical Society of Japan 89 (3), 315-333, 2016

  The Chemical Society of Japan

Keywords

• General Chemistry

Details

• CRID: 1390282679120701056
• NII Article ID: 130005137570
• NII Book ID: AA00580132
• DOI: 10.1246/bcsj.20150322
• ISSN: 13480634
• ISSN: 00092673
• NDL BIB ID: 027165339
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I027165339
• Web Site: https://academic.oup.com/bcsj/article-pdf/89/3/315/56278713/bcsj.20150322.pdf
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed