title: Magnetic coupling in end-to-end azido-bridged copper and nickel binuclear complexes: a theoretical study.
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.
authors.affiliation: Departament de Química Inorgànica, Departament de Química Física, and Centre de Recerca en Química Teòrica, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain.
authors.forename: F
authors.initials: F
authors.lastname: Fabrizi de Biani
authors.forename: E
authors.initials: E
authors.lastname: Ruiz
authors.forename: J
authors.initials: J
authors.lastname: Cano
authors.forename: J J
authors.initials: JJ
authors.lastname: Novoa
authors.forename: S
authors.initials: S
authors.lastname: Alvarez