| A-T碱基对单羟基自由基加成产物的单电子氧化还原性质 |
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| 引用本文： | 侯若冰,孙彦丽,王贝贝. A-T碱基对单羟基自由基加成产物的单电子氧化还原性质[J]. 物理化学学报, 2012, 28(1): 73-77. DOI: 10.3866/PKU.WHXB20122873 |
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| 作者姓名： | 侯若冰 孙彦丽 王贝贝 |
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| 作者单位： | College of Chemistry and Chemical Engineering, Guangxi Normal University, Guilin 541004, Guangxi Province, P. R. China |
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| 摘 要： | 采用密度泛函理论在B3LYP/DZP++//B3LYP/6-31 ++G(d,p)水平上研究A-T碱基对的单羟基加成产物的氧化还原性质.计算表明,所有8种加成复合物都表现出显著的氧化性,但其还原性却很弱.加成复合物AC2-T、AC4-T、AC5-T的俘获电子诱发T碱基N3位上的H原子向A碱基的N1位迁移,产生这种氢迁移的根源在于A碱基俘获电子后电子密度较大,有利于在A碱基上形成新的N-H键.
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| 关 键 词： | A-T碱基对 加成反应 羟基自由基 电子亲合势 单电子氧化还原 |
| 收稿时间： | 2011-08-01 |
| 修稿时间： | 2011-10-26 |
One-Electron Redox Characteristics of One-Hydroxyl Radical Adducts of A-T Base Pairs |
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| HOU Ruo-Bing , SUN Yan-Li , WANG Bei-Bei. One-Electron Redox Characteristics of One-Hydroxyl Radical Adducts of A-T Base Pairs[J]. Acta Physico-Chimica Sinica, 2012, 28(1): 73-77. DOI: 10.3866/PKU.WHXB20122873 |
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| Authors: | HOU Ruo-Bing SUN Yan-Li WANG Bei-Bei |
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| Affiliation: | College of Chemistry and Chemical Engineering, Guangxi Normal University, Guilin 541004, Guangxi Province, P. R. China |
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| Abstract: | The one-electron redox characteristics of one-hydroxyl radical adducts of adenine-thymine base pairs were calculated using density functional theory at the B3LYP/DZP++//B3LYP/6-31++G(d,p) level.The computational results indicate that all eight adducts are strong oxidizing agents and very weak reducing agents.For the AC2-T,AC4-T,and AC5-T adducts electron capture causes a hydrogen atom migration from the N3 site of thymine to the N1 site of adenine.The hydrogen atom transfer reactions in the anion adducts are attributable to a higher electron density of the adenine moiety.The higher electron density favors the formation of a new N-H bond on the adenine base. |
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| Keywords: | Adenine-thymine base pair Addition reaction Hydroxyl radical Electron affinity One-electron redox |
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