| 电场极化对碱基对质子转移和电子传递的影响 |
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| 引用本文： | 徐仲,李宁,崔燕平,刘洪梅,王洪波,叶原丰,赵健伟.电场极化对碱基对质子转移和电子传递的影响[J].高等学校化学学报,2009,30(3):588-592. |
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| 作者姓名： | 徐仲 李宁 崔燕平 刘洪梅 王洪波 叶原丰 赵健伟 |
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| 作者单位： | 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 |
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| 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.
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| 关 键 词： | 碱基对 电场 极化 氢键 整流 |
| 收稿时间： | 2008-02-13 |
Theoretical Investigations of Electric Field Effect on the Hydrogen Bonding and Electron Transport in DNA Base Pairs |
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| XU Zhong,LI Ning,CUI Yan-Ping,LIU Hong-Mei,WANG Hong-Bo,YE Yuan-Feng,ZHAO Jian-Wei.Theoretical Investigations of Electric Field Effect on the Hydrogen Bonding and Electron Transport in DNA Base Pairs[J].Chemical Research In Chinese Universities,2009,30(3):588-592. |
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| Authors: | XU Zhong LI Ning CUI Yan-Ping LIU Hong-Mei WANG Hong-Bo YE Yuan-Feng ZHAO Jian-Wei |
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| Institution: | 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 |
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| 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. |
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| Keywords: | Base pairs Electric field Polarization Hydrogen bonding Rectification |
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