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

被引：12
|
作者：
Nakanishi, Y. [1 ]
Kitagawa, Y. [1 ]
Shigeta, Y. [2 ]
Saito, T. [1 ]
Matsui, T. [3 ]
Miyachi, H. [3 ]
Kawakami, T. [1 ]
Okumura, M. [1 ]
Yamaguchi, K. [4 ]
机构：
[1] Osaka Univ, Grad Sch Sci, Osaka 5600043, Japan
[2] Hyogo Med Univ, Grad Sch Life Sci, Kamigori, Hyogo 6781297, Japan
[3] Univ Tokyo, Sch Engn, Dept Appl Chem, Bunkyo Ku, Tokyo 1138656, Japan
[4] Osaka Univ, Ctr Quantum Sci & Technol Under Extreme Condit, Osaka 5608531, Japan
来源：
POLYHEDRON | 2009年 / 28卷 / 9-10期
基金：
日本学术振兴会;
关键词：
Metal-DNA; Salen; Effective exchange integral; DFT; Broken-symmetry; METAL-IONS; BASE-PAIR; DNA; MP2;
D O I：
10.1016/j.poly.2008.11.005
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
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. (C) 2008 Elsevier Ltd. All rights reserved.
引用
收藏
页码：1945 / 1949
页数：5
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