Exchange coupling interactions in a Fe6 complex: A theoretical study using density functional theory

Theoretical methods based on density functional theory have been employed to analyze the exchange interactions in an Fe6 complex. The calculated exchange coupling constants are consistent with an S=5 ground state and agree well with those reported previously for other FeIII polynuclear complexes. Ferromagnetic interactions may appear through exchange pathways formed by two bridging hydroxo or oxo ligands.