Coexistence of an antiferromagnetically coupled dimer and isolated paramagnetic spin in 4-azaindol-2-yl nitronyl nitroxide crystal

Hideaki Nagashima, Noriko Hashimoto, Hidenari Inoue, Naoki Yoshioka

研究成果: Article査読

16 被引用数 (Scopus)

抄録

A novel stable organic radical, 2-(4-azaindol-2-yl)-4,4,5,5- tetramethyl-4,5-dihydro-1H-imidazoline-1-oxyl-3-oxide (2) was synthesized and its magneto-structural correlation is discussed. 2 crystallizes in the space group C2/c with hydrogen bonding between two independent molecules (A and B) having different dihedral angles between the azaindole rings and nitronyl nitroxide units in the asymmetric unit. The molecules are further linked together with axisymmetrically related molecules (A* and B*) through hydrogen bonds (A-B* and A*-B) and π stacking (A-A*). The temperature dependence of the magnetic susceptibility reveals that half of the radicals are antiferromagnetically coupled as a dimer (singlet-triplet energy gap: 2J = -64 cm-1) while the other half behaves as an isolated monomer. DFT calculations (UB3LYP/6-31G*) of the dimeric coordinates extracted from the X-ray analysis rationalize the fact that the π-stacked A-A* dimer contributes to the antiferromagnetic coupling by a close contact between nitronyl nitroxide units.

本文言語English
ページ(範囲)805-810
ページ数6
ジャーナルNew Journal of Chemistry
27
5
DOI
出版ステータスPublished - 2003 5月 1

ASJC Scopus subject areas

  • 触媒
  • 化学 (全般)
  • 材料化学

フィンガープリント

「Coexistence of an antiferromagnetically coupled dimer and isolated paramagnetic spin in 4-azaindol-2-yl nitronyl nitroxide crystal」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル