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Ferromagnetic coupling in a new phase of the p-nitrophenyl nitronyl nitroxide radical

โœ Scribed by Philippe Turek; Kiyokazu Nozawa; Daisuke Shiomi; Kunio Awaga; Tamotsu Inabe; Yusei Maruyama; Minoru Kinoshita


Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
408 KB
Volume
180
Category
Article
ISSN
0009-2614

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โœฆ Synopsis


The crystal structure of a new phase of the pnitrophenyl nitronyl &oxide radical compound is described. A study of its magnetic properties reveals the largest intermolecular ferromagnetic coupling reported so far among a series of polymorphs of this compound.


๐Ÿ“œ SIMILAR VOLUMES


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Semi-empirical and ab initio molecular orbital (MO) calculations have been carried out for clusters ofpnitrophenyl nitronyl nitroxide (p-NPNN) extracted from the experimental crystal structure of its y-phase. It is found that the intraplane exchange interactions (Jab) are ferromagnetic, whereas the

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X-ray crystal analysis and magnetic measurements reveal the ferromagnetic linear chain with JF/kB=0.27 K in an a-nitronyl nitroxide, 2-(4-pyridyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1 -oxyl 3-N-oxide.

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Semi-empirical APUHF and ab initio UNO CASSCF/4-31G calculations have been carded out for the dimer of m-N-methylpyridinium nitronyl nitroxide cation (m-MPYNN + ) extracted from its experimental crystal structure in order to elucidate the origin of the large ferromagnetic effective exchange integral