The Reason of the Significant Differences in Antiferromagnetic Interactions between Homologous -Acetato-Bridged Dicopper(II) Complexes: A Theoretical Study
نویسنده
چکیده
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 -acetato-bridged dicopper(II) complexes which have significantly different 2 values (the energy seperation between the spin – triplet and spin – singlet states).
منابع مشابه
Magnetic Super-Exchange Mechanism and Crystal Structure of a Binuclear ÿ-Acetato-Bridged Copper(II) Complex of Pentadentate Binucleating Ligand. An Influence of Overlap Interactions to Magnetic Properties
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