期刊
RUSSIAN CHEMICAL BULLETIN
卷 58, 期 8, 页码 1654-1662出版社
SPRINGER
DOI: 10.1007/s11172-009-0228-7
关键词
metal hexafluoroacetylacetonates; nitroxide radicals; spin transitions; quantum chemical calculations; density functional theory; exchange coupling; broken symmetry method
Parameters of exchange interactions in heterospin chain polymeric complexes of Cu(hfac)(2) (hfac is hexafluoroacetylacetonate anion) with pyrazolyl-substituted nitronyl nitroxides L-R (R = Me, Et, Pr, Bu) were estimated using quantum chemical computational methods. The magnetic properties of the considered chain polymeric complexes can be described within the framework of the model of isolated exchange clusters. Experimental data on the structural dynamics of chains polymeric with head-to-tail (R = Me) and head-to-head (R = Et, Pr, Bu) motifs are discussed in the context of the concept of gradual phase transitions. Based on the analysis performed, a hypothesis of microscopic mechanisms of magnetic transitions in crystals of this type of compounds was proposed.
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