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

doi:10.3866/PKU.WHXB20122873

Abstract

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 A_C2-T, A_C4-T, and A_C5-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.

Key words: Adenine-thymine base pair, Addition reaction, Hydroxyl radical, Electron affinity, One-electron redox

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 Phys. -Chim. Sin., 2012, 28(01): 73-77.

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

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