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The Reason of the Significant Differences in Antiferromagnetic Interactions between Homologous

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The Reason of the Significant Differences in Antiferromagnetic Interactions between Homologous

-Acetato-Bridged

Dicopper(II) Complexes: A Theoretical Study

E. Kavlakoglu, A. Elmali*, and Y. Elerman*

Department of Engineering Physics, Faculty of Engineering, Ankara University, 06100 Besevler-Ankara, Turkey

* Alexander von Humboldt Fellow

Reprint requests to Dr. A. E.; E-mail: elmali@science.ankara.edu.tr Z. Naturforsch. 57 a, 209–214 (2002); received January 14, 2002

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 2Jvalues (the energy seperation between the spin – triplet and spin – singlet states).

Key words: Dinuclear Copper(II) Complex; Antiferromagnetic Coupling; Overlap Interaction;

Countercomplementary Effect; Ab-initio Restricted Hartree-Fock Molecular Orbital Calculation.

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