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- Title
Crystal Structure, Magnetic Exchange Interaction, and DFT Study of 2,2′-(1-Oxidopyridine-2,6-diyl)bis[4,5-dihydro-4,4,5,5-tetramethyl-3-oxido-1 H-imidazol-1-oxyl] Hydrate.
- Authors
Zhang, Lei; Liu, Zhi-Liang; Weng, Lin-Hong; Liao, Dai-Zheng; Jiang, Zong-Hui; Yan, Shi-Ping; Shen, Pan-Wen; Baumgarten, Martin
- Abstract
The structure of a novel oxido-aminoxyl (=`nitronyl nitroxide') biradical, 2,2′-(1-oxidopyridine-2,6-diyl)bis[4,5-dihydro-4,4,5,5-tetramethyl-3-oxido-1 H-imidazol-1-oxyl] hydrate ( 1⋅H2O) was established by X-ray analysis in the solid state: monoclinic, space group P21/ c, Z=4 with a=12.621(4), b=15.704(5), and c=13.001(4) Å, and β=115.202(6)°. Variable-temperature magnetic susceptibilities show a weak antiferromagnetic interaction between the two oxido-substituted aminoxyl moieties of 1, indicative of a singlet ground state. AM1 Calculations located minima for the possible structure based on the X-ray crystal structure. A hybride density-functional-theory calculation with the UB3LYP method from the X-ray crystal structure establishes the same spin sign in the two aminoxyl moieties and shows that a small spin density is localized at the C-atoms of the pyridine moiety. These theoretic results are in good agreement with the determined weak antiferromagnetic interaction of 1.
- Publication
Helvetica Chimica Acta, 2001, Vol 84, Issue 4, p834
- ISSN
0018-019X
- Publication type
Article
- DOI
10.1002/1522-2675(20010418)84:4<834::AID-HLCA834>3.0.CO;2-Y