DFT study of magnetic coupling in bis(pyridine-2-carboxylate)-copper(II) polymorphs |
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| Authors: | Stanislava &Scaron oralová ,Martin Breza |
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| Affiliation: | a Department of Physical Chemistry, Slovak Technical University, SK-812 37 Bratislava, Slovakiab Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Comenius University, SK-832 32 Bratislava, Slovakia |
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| Abstract: | 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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| Keywords: | A. Polymorphic structures A. Copper(II) carboxylates D. Coupling parameter E. B3LYP hybrid functional |
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