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, Aw-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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