Experimental and theoretical investigations of the molecular structure and the spin state of the carboranyl nitronyl nitroxide radical

F. Iwahori, K. Kamibayashi, K. Mori, Y. Nishikawa, M. Yamashita, J. Abe

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

A carborane derivative containing two nitronyl nitroxide moieties, OCB-BNN was successfully synthesized and characterized. On the ESR study in the benzene solution, nonet lines of the hyperfine structure owing to the equivalent four nitrogen nuclei were observed. An X-ray crystallographic analysis revealed that the crystal lattice has a one-dimensional cavity. The spin distribution and the singlet-triplet energy gap of OCB-BNN were evaluated by the DFT calculation (UB3LYP-6-31G*). The synthesis, structure, ESR measurement and DFT calculation will be discussed.

Original languageEnglish
Pages (from-to)485-488
Number of pages4
JournalSynthetic Metals
Volume153
Issue number1-3
DOIs
Publication statusPublished - 2005 Sep 21

Keywords

  • Density functional calculations
  • Electron spin resonance
  • Magnetic measurements
  • X-ray diffraction

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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