高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

电场极化对碱基对质子转移和电子传递的影响

徐仲1, 李宁1, 崔燕平1, 刘洪梅2, 王洪波1, 叶原丰2, 赵健伟2
  

    1. 哈尔滨工业大学化工学院, 哈尔滨 150001;
    2. 南京大学化学化工学院, 生命分析化学教育部重点实验室, 南京 210008
  • 收稿日期:2008-02-13 修回日期:1900-01-01 出版日期:2009-03-10 发布日期:2009-03-10
  • 通讯作者: 赵健伟

Theoretical Investigations of Electric Field Effect on the Hydrogen Bonding and Electron Transport in DNA Base Pairs

XU Zhong1, LI Ning1, CUI Yan-Ping1, LIU Hong-Mei2, WANG Hong-Bo1, YE Yuan-Feng2, ZHAO Jian-Wei2*   

    1. College of Chemical Engineering, Harbin Institute of Technology, Harbin 150001, China;
    2. Key Laboratory of Analytical Chemistry for Life Science, Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, China
  • Received:2008-02-13 Revised:1900-01-01 Online:2009-03-10 Published:2009-03-10
  • Contact: ZHAO Jian-Wei

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被引次数

7

摘要： 在B3LYP/6-31+G**//HF/6-31+G**水平上研究了在不同电场极化环境下碱基对A-T的几何构型和电子结构. 通过碱基对的氢键和结合能的变化讨论了碱基对间的质子转移, 进一步利用密度泛函理论结合非平衡态格林函数方法研究了通过碱基对的电子输运行为. 结果表明, 在0.6～2.0 V的偏压下, 由T向A方向的电子传递更易进行, 表现了微弱的整流行为.

关键词: 碱基对, 电场, 极化, 氢键, 整流

Abstract: The theoretical investigations on the molecular geometry and electronic structure of the DNA base pairs A-T were carried out at B3LYP/6-31+G**//HF/6-31+G** level, with the influence of external electric field. The results show that the electric field affects hydrogen bonding and the binding energy. In addition, the electron transport calculation has also been performed by density functional method with non-equili-brium Green's function formalism. Slight molecular rectification has been observed and the favorite direction for electron transfer is from T to A.

Key words: Base pairs, Electric field, Polarization, Hydrogen bonding, Rectification

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