Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases

The magnetic and other physical properties between Cu2+ ions coordinated by salen–base pairs (Cu2+–DNA) are examined by using DFT calculations. In order to consider effects of entanglement and dis-entanglement of the double helix chain, three types of structural disorders i.e. distance, rotation angle and discrepancy in XY-plane, are changed in the model dimer structure. All calculated results show that Jab values are weak anti-ferromagnetic couplings. It is also found that the Jab values strongly depend on the salen structure.

The magnetic and other physical properties between Cu2+ ions coordinated by salen–base pairs (Cu2+–DNA) are examined by using DFT calculations. In order to consider effects of entanglement and dis-entanglement of the double helix chain, three types of structural disorders.Figure optionsDownload as PowerPoint slide