Abstract

New nitronyl nitroxides, namely, 2-(4,5-dimethylimidazol-2-yl)-and 2-(4,5-dichloroimidazol-2-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-3-oxide-1-oxyl, were prepared in crystalline form. According to single-crystal X-ray data, intra-and intermolecular hydrogen bonds are formed between NH groups of the imidazole cycles and O atoms of the nitroxide moieties. The intermolecular H-bonds contribute to the alignment of molecules into chains along the a-axis; this alignment causes short intrachain contacts between O and C atoms carrying spin density of opposite signs. Such an arrangement of nitroxides induces ferromagnetic intrachain interactions (J ≈ 10 cm 1 ) between neighboring radicals.

Original languageEnglish
Article number219
Number of pages12
JournalCrystals
Volume9
Issue number4
DOIs
Publication statusPublished - 1 Apr 2019

Keywords

  • Crystal structure
  • Density functional theory
  • Exchange interaction
  • Hydrogen bonding
  • Imidazole
  • Nitronyl nitroxides
  • DESIGN
  • nitronyl nitroxides
  • imidazole
  • SPIN
  • CRYSTAL-STRUCTURE
  • exchange interaction
  • HYDROGEN-BONDS
  • hydrogen bonding
  • ORGANIC MOLECULAR-SOLIDS
  • density functional theory
  • crystal structure
  • RADICALS

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