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Based on density functional theory and the broken-symmetry approach, the magnetic properties of an azido-Cu(II) complex with isonicotinic acid coligands were studied at the B1LYP/def2-TZVP level. According to the molecular magnetic orbitals and Mulliken spin population analysis, there are strong orbital interactions between the paramagnetic CuII/NiII ions and the bridging azide ligands and isonicotinic ions. The supposedly empty 4s/4p/4d orbitals of the MII ions are found to play an important role in the mechanism of magnetic coupling an
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