Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases |
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| Authors: | Y Nakanishi Y Kitagawa Y Shigeta T Saito T Matsui H Miyachi T Kawakami M Okumura K Yamaguchi |
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| Institution: | 1. Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043, Japan;2. Graduate School of Life Science, Hyogo University, 3-2-1 Kouto, Kamigouri-cho, Ako-gun, Hyogo 678-1297, Japan;3. Department of Applied Chemistry, School of Engineering, Tokyo University, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan;4. Center for Quantum Science and Technology under Extreme Conditions, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan |
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| Abstract: | The origin of a ferromagnetic interaction between Cu2+ ions in the Cu2+–DNA system which reported by Tanaka et al. is examined by using DFT calculations. In order to consider effects of an entanglement and a dis-entanglement of the double helix chain, three types of structural disorders i.e. distance, rotation angle and discrepancy in XY-plane, are considered in the model dimer structure. All calculated results show that Jab values are weak anti-ferromagnetic couplings. Boltzmann distribution simulation indicates that the high spin (HS) species exist 21% at 1.5 K by thermal excitation within the model structure. |
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