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

页码：285 / 289

页数：5

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