Asymmetry and magnetism in bis(oximato)-bridged heterobimetallic compounds: A computational approach

A density functional study of exchange coupling was carried our for a serie s of heterobinuclear oximato-bridged transition metal complexes. Model calc ulations were used to examine the influence of the electronic configuration of the metal atoms on the coupling constants, This analysis was complement ed by a study of the variation of the coupling constant with the most usual structural distortions within this family of compounds. The influence of t he nature of the terminal ligands as well as that of the symmetry on the br idge were also investigated.