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 - 1916
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