Exchange interactions in a Fe-5 complex: A theoretical study using density functional theory

摘要

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.