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

Nakanishi Y; Kitagawa Y; Shigeta Y; Saito T; Matsui T; Miyachi H; Kawakami T; Okumura M; Yamaguchi K

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

机译：Salen核碱基中Cu（II）离子之间磁性相互作用的理论研究

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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 dinner structure. All calculated results show that J(ab) values are weak anti-ferromagnetic couplings. It is also found that the J(ab) values strongly depend on the salen structure.

机译：通过使用DFT计算来检查由Salen碱基对（Cu2 + -DNA）协调的Cu2 +离子之间的磁性和其他物理性质。为了考虑双螺旋链的缠结和解缠的影响，模型晚餐结构中改变了三种类型的结构紊乱，即距离，旋转角度和XY平面中的差异。所有计算结果表明，J（ab）值是弱反铁磁耦合。还发现J（ab）值强烈依赖于salen结构。

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来源
《Polyhedron: The International Journal for Inorganic and Organometallic Chemistry》 |2009年第10期|共5页
作者
Nakanishi Y; Kitagawa Y; Shigeta Y; Saito T; Matsui T; Miyachi H; Kawakami T; Okumura M; Yamaguchi K;
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正文语种 eng
中图分类无机化学;
关键词
Metal-DNA; Salen; Effective exchange integral; DFT; Broken-symmetry;

机译：金属-DNA;Salen;有效交换积分;DFT;断裂对称;

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

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