Journal
RUSSIAN CHEMICAL BULLETIN
Volume 58, Issue 8, Pages 1654-1662Publisher
SPRINGER
DOI: 10.1007/s11172-009-0228-7
Keywords
metal hexafluoroacetylacetonates; nitroxide radicals; spin transitions; quantum chemical calculations; density functional theory; exchange coupling; broken symmetry method
Categories
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available