Artículo
Structural dependence of magnetic exchange coupling parameters in transition-metal complexes
Fecha de publicación:
05/02/2013
Editorial:
Elsevier
Revista:
Chemical Physics Letters
ISSN:
0009-2614
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Magnetic exchange coupling parameters are routinely calculated within same structures for high- and low-spin states, neglecting structural relaxations and temperature effects present in measurements. To estimate these effects, we calculate magnetic couplings in a set of transition-metal complexes by relaxing the high-spin and broken-symmetry structures and taking into account the zero-point energies for both spin configurations. Structural relaxations slightly worsen results relative to experimental values, while zero-temperature ro-vibrational effects slightly improve calculated couplings. Because the complexes considered here are the gas-phase structures of the crystal units, our results can be regarded as an upper-bound for relaxation effects in the crystal-phase.
Palabras clave:
Magnetic
,
Exchange
,
Coupling
,
Transition Metal Complexes
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Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos(OCA CIUDAD UNIVERSITARIA)
Articulos de OFICINA DE COORDINACION ADMINISTRATIVA CIUDAD UNIVERSITARIA
Articulos de OFICINA DE COORDINACION ADMINISTRATIVA CIUDAD UNIVERSITARIA
Citación
Melo, Juan Ignacio; Phillips, Jordan J.; Peralta, Juan E.; Structural dependence of magnetic exchange coupling parameters in transition-metal complexes; Elsevier; Chemical Physics Letters; 557; 5-2-2013; 110-113
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