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 language | English |
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Article number | 219 |
Number of pages | 12 |
Journal | Crystals |
Volume | 9 |
Issue number | 4 |
DOIs | |
Publication status | Published - 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