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DFT study of magnetic coupling in bis(pyridine-2-carboxylate)-copper(II) polymorphs

机译：DFT study of magnetic coupling in bis(pyridine-2-carboxylate)-copper(II) polymorphs

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The method for exchange coupling parameter J calculations using a broken-symmetry treatment is extended to three-dimensional periodic DFT calculations for three antiferromagnetic polymorphic forms of Cu(pca) _2, pca = pyridine-2-carboxylate. The calculated values (<1 cm ~(-1)) are slightly underestimated in comparison with experimental data. For comparison with the cluster treatment, the J values are rationalized using the nearest-neighbors model for polymeric chains

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