【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.更多还原

【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.更多还原