Magnetic interactions in dehydrogenated Guanine-Cytosine base pair

被引：9
|
作者：
Seal, Prasenjit [1 ]
Jha, Prakash Chandra [2 ]
Agren, Hans [2 ]
Chakrabarti, Swapan [1 ]
机构：
[1] Univ Calcutta, Dept Chem, Kolkata 700009, W Bengal, India
[2] Royal Inst Technol, Dept Theoret Chem, Sch Biotechnol, S-10691 Stockholm, Sweden
来源：
CHEMICAL PHYSICS LETTERS | 2008年 / 465卷 / 4-6期
关键词：
D O I：
10.1016/j.cplett.2008.09.069
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Spin flip broken symmetry density functional theory is employed to determine the magnetic interactions in dehydrogenated Guanine-Cytosine (G-C) base pair. An antiferromagnetic (AFM) interaction between the electronic spins is suggested which gradually decreases at larger separation distances between the DNA bases. Beyond a certain separation distance, this AFM interaction becomes very weak and saturation in the values of magnetic coupling constant, J is observed. The variation in J values is in very good agreement with r (6) potential curve and also with the singlet-triplet energy gap. The overall investigation emphasizes the importance of H-bonding in determining the magnetic interactions in G-C diradicals. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：285 / 289
页数：5
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