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Title: Magnetic coupling in end-to-end azido-bridged copper and nickel binuclear complexes: a theoretical study
Authors: Fabrizi De Biani, Fabrizia 
Ruiz, E.
Cano, J.
Novoa, J. J.
Alvarez, S.
Issue Date: 2000
Project: None 
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.
ISSN: 0020-1669
DOI: 10.1021/ic000005x
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