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Abstract A difference in a magnetic behavior of two different types of pyrazole-bridged dinuclear Cu(II) complexes are explained by a concept of the orbital complementarity and the density functional theory… Click to show full abstract
Abstract A difference in a magnetic behavior of two different types of pyrazole-bridged dinuclear Cu(II) complexes are explained by a concept of the orbital complementarity and the density functional theory (DFT) calculations. The DFT calculations reproduce the experimental J values, and the estimated orbital overlap between Cu(II) ions are quite small, indicating that the spins are localized on the Cu(II) ions. The quasi-degenerate frontier orbital energies indicate that the ferromagnetic interaction of the acetate complex can be explained by the orbital complementarity.
Journal Title: Polyhedron
Year Published: 2017
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