Electronic Structure of the Isolated [CuX6]4– Anions in (AguH2)2[CuX6] (X = Cl, Br; Agu is Aminoguanidine) and CuF2

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The electronic structures of the isolated [CuX6]4– complex anions (X = F, Cl, Br) were studied by the density functional theory and Hartree–Fock methods. The donor–acceptor interactions in similar anions were shown to be accompanied by the formation of square-planar [CuX4]2– complexes, and additional axial ligands were coordinated only through ionic bonds.

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