Abstract
Theoretical methods based on density functional theory have been employed to analyze the exchange interactions in an Fe 5 complex. The calculated exchange coupling constants are consistent with an S = 15/2 ground state and agree well with those reported previously for other Fe III 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.
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