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  

One-Electron Redox Characteristics of One-Hydroxyl Radical Adducts of A-T Base Pairs

作　　者：侯若冰[1] 孙彦丽[1] 王贝贝[1] 

机构地区：[1]广西师范大学化学化工学院,广西桂林541004

出　　处：《物理化学学报》2012年第1期73-77,共5页Acta Physico-Chimica Sinica

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.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.

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 

分 类 号：O621.1[理学—有机化学]