INQUIMAE   12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
artículos
Título:
DFT broken-symmetry exchange couplings calculation in a 1D 3 chain of bridged iron basic carboxylates
Autor/es:
ALBORÉS PABLO; RENTSCHLER EVA
Revista:
POLYHEDRON
Editorial:
Elsevier
Referencias:
Año: 2009 vol. 28 p. 1912 - 1912
ISSN:
0277-5387
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), (H) over cap = -2J (S) over cap (a)(S) over cap (b), 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 1 D systems