2009
DOI: 10.1007/s11172-009-0228-7
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Microscopic mechanisms of magnetic transitions in chain polymeric copper(II) complexes with nitronyl nitroxide radicals

Abstract: 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 "h… Show more

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Cited by 18 publications
(21 citation statements)
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“…12 DFT calculations of the magnetic coupling constant in a three-spin cluster of crystal unit cell were previously published by Gorelik et al 13 and Zueva et al 14 In the former work PBE0 hybrid exchange-correlation functional with 6-31G(d) basis set were used, and the results have shown some limitations of the approach to describe the magnetic coupling in exchange clusters of the "breathing crystals" near the transition temperature. In Ref.…”
Section: -mentioning
confidence: 99%
“…12 DFT calculations of the magnetic coupling constant in a three-spin cluster of crystal unit cell were previously published by Gorelik et al 13 and Zueva et al 14 In the former work PBE0 hybrid exchange-correlation functional with 6-31G(d) basis set were used, and the results have shown some limitations of the approach to describe the magnetic coupling in exchange clusters of the "breathing crystals" near the transition temperature. In Ref.…”
Section: -mentioning
confidence: 99%
“…The shortening of the Cu–O NO bond lengths in the > N–•O–Cu­(II)–O•–N< exchange clusters observed during the cooling of the crystal is the cause of the increase in the fraction of the low-temperature phase with strong antiferromagnetic exchange interactions in the {>N–•O–Cu­(II)–O•–N<} exchange clusters in the high-temperature phase, ,, which is reflected by the decreased χT value (Figure ).…”
Section: Resultsmentioning
confidence: 99%
“…When the temperature is lowered to 30 K, the Cu−O NO distances are shortened stepwise by 0.336 Å (Table S1). The Cu−O bonds on one of the O hfac −Cu−O hfac axes are 39,63,64 which is reflected by the decreased χT value (Figure 1).…”
Section: ■ Results and Discussionmentioning
confidence: 99%
“…bischelating complexes of Cu(II) with nitroxyl radicals. The drawback of this and some other [17][18][19][20] treatments was in the consideration of an isolated fragment rather than the crystal as a whole.…”
Section: Previous Calculations Of the "Breathing Crystals"mentioning
confidence: 99%