Theoretical study on the magnetic coupling mechanism in alkoxo-bridged Cu(II) dimers

A useful parameter, which is the square of the overlap integral between the magnetic orbitals in the broken symmetry (BS) state, has been suggested as a measure of the magnetic coupling interaction. The effect of electronegativity of the ligands (including the bridging and terminal ligands) on the magnetic interaction has been investigated. The calculations for the model molecules derived from bis-[bromo-(NN-diethylaminoethanolato)]copper(II) have been performed using the density functional method and the BS approach to inspect the conclusions drawn. The results show that the parameter can properly describe the magnetic coupling interaction, and the magnitude of electronegativity of the ligands is the important factor that can affect the magnetic interaction. (C) 2002 Elsevier Science B.V. All rights reserved.