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, cilt.57, sa.5, ss.209-214, 2002 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 57 Sayı: 5
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1515/zna-2002-0501
  • Dergi Adı: ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.209-214
  • Anahtar Kelimeler: 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 Üniversitesi Adresli: Hayır

Özet

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).