Artículo
DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates
Fecha de publicación:
06/2009
Editorial:
Pergamon-Elsevier Science Ltd
Revista:
Polyhedron
ISSN:
0277-5387
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
DFT broken-symmetry calculations at the B3LYP level were carried out to evaluate the exchange coupling constants defined by the Heisenberg-Dirac-van Vleck spin Hamiltonian (HDvV), Ĥ = -2JŜaŜb, in a 1D chain of iron basic carboxylate cores [Fe3O(Piv)6(H2O)] bridged by dicyanamide, and two related trinuclear Fe3O moieties. The chain complex was modeled as two Fe3O units that preserve all features of the repetitive unit in the infinite real system. All geometries were taken from the crystallographic data previously reported. The obtained calculated values for the J constants are in good agreement with experimental results. The weak anti-ferromagnetic inter-Fe3O core interaction along the chain is also reasonably accounted by the calculations. This methodology appears as a useful tool in the theoretical evaluation of exchange coupling constants in 1D systems.
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Articulos(INQUIMAE)
Articulos de INST.D/QUIM FIS D/L MATERIALES MEDIOAMB Y ENERGIA
Articulos de INST.D/QUIM FIS D/L MATERIALES MEDIOAMB Y ENERGIA
Citación
Alborés, Pablo; Rentschler, Eva; DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates; Pergamon-Elsevier Science Ltd; Polyhedron; 28; 9-10; 6-2009; 1912-1916
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