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Theoretical study of the magnetic behavior of ferric wheels
Eliseo Ruiz1, Santiago Alvarez
1Departament de Química Inorgànica and Centre Especial de Recerca en Química Teòrica Universitat de Barcelona, Diagonal 647, 08028, Spain. eliseo.ruiz@qi.ub.es
Abstract:
Calculations of exchange coupling constants (J) based on density functional theory for eight complete, nonmodeled ferric wheels have been performed, and a comparison with the values obtained from magnetic susceptibility data is presented. The calculated J values obtained with a generalized-gradient approximation (GGA) functional are in good agreement with the experiment probably because the inclusion of pseudopotentials partially compensates the overestimation of the spin delocalization. The magnetostructural correlation obtained shows a strong dependence of the exchange coupling on both the Fe-O-Fe bond angle and the Fe-O bond distance. This correlation holds for both the ferric wheels and the alkoxo-bridged Fe(III) dinuclear complexes reported in the literature.
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