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

Kavlakoglu E., Elmali A., Elerman Y.

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, vol.57, no.5, pp.209-214, 2002 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 57 Issue: 5
  • Publication Date: 2002
  • Doi Number: 10.1515/zna-2002-0501
  • Journal Name: ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.209-214
  • Keywords: dinuclear copper(II) complex, antiferromagnetic coupling, overlap interaction, countercomplementary effect, ab-initio restricted Hartree-Fock molecular orbital, calculation, BINUCLEAR COPPER(II) COMPLEXES, MAGNETIC-PROPERTIES, CRYSTAL-STRUCTURES, DINUCLEAR COPPER(II), ALKOXIDE
  • Ankara University Affiliated: No

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 mu-acetato-bridged dicopper(II) complexes which have significantly different -2J values (the energy seperation between the spin - triplet and spin - singlet states).