The influence of structural parameters on the exchange coupling J between metal atoms in end-to-end azido-bridged binuclear complexes of Cu(II) and Ni(II) has been studied by means of density functional calculations. For the case of double-bridged Cu(II) compounds, four ideal pentacoordinate models have been employed in which the coordination spheres of the two metal atoms are either a trigonal bipyramid or a square pyramid, connected through equatorial or axial bridges. The distortion from those ideal geometries along a Berry pathway has also been analyzed. For the hexacoordinate Ni(II) compounds, models with two or one bridging ligands have been studied. The effect of the bridging M−N−N bond angles on the exchange coupling has been analyzed for both the Cu(II) and Ni(II) complexes.
FABRIZI DE BIANI, F., Ruiz, E., Cano, J., Novoa, J.J., Alvarez, S. (2000). Magnetic coupling in end-to-end azido-bridged copper and nickel binuclear complexes: a theoretical study. INORGANIC CHEMISTRY, 39, 3221-3229 [10.1021/ic000005x].
Magnetic coupling in end-to-end azido-bridged copper and nickel binuclear complexes: a theoretical study
FABRIZI DE BIANI, FABRIZIA;
2000-01-01
Abstract
The influence of structural parameters on the exchange coupling J between metal atoms in end-to-end azido-bridged binuclear complexes of Cu(II) and Ni(II) has been studied by means of density functional calculations. For the case of double-bridged Cu(II) compounds, four ideal pentacoordinate models have been employed in which the coordination spheres of the two metal atoms are either a trigonal bipyramid or a square pyramid, connected through equatorial or axial bridges. The distortion from those ideal geometries along a Berry pathway has also been analyzed. For the hexacoordinate Ni(II) compounds, models with two or one bridging ligands have been studied. The effect of the bridging M−N−N bond angles on the exchange coupling has been analyzed for both the Cu(II) and Ni(II) complexes.File | Dimensione | Formato | |
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https://hdl.handle.net/11365/23708
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