Exchange interactions in a Fe5 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 Fe5 complex. The calculated exchange coupling constants are consistent with an S = 15/2 ground state and agree well with those reported previously for other FeIII polynuclear complexes. The strongest antiferromagnetic interactions are those through a double oxo-benzotriazole bridging ligand, where the benzotriazole ligand seems to play a minor role and the exchange coupling constants present values typical of single oxo bridging systems.