The reason of the significant differences in antiferromagnetic interactions between homologous μ-acetato-bridged dicopper(II) complexes: A theoretical study

Abstract

The influence of the overlap interactions between the bridging ligands and the metal d orbitals on the super-exchange coupling constant has been studied by ab-initio Restricted Hartree-Fock molecular orbital calculations. The interaction between the magnetic d orbitals and the HOMOs of the acetate oxygens has been investigated in homologous μ-acetato-bridged dicopper(II) complexes which have significantly different -2J values (the energy seperation between the spin-triplet and spin - singlet states).