Citation: HOU Ruo-Bing, WANG Bei-Bei, . One-Electron Redox Characteristics of One-Hydroxyl Radical Adducts of A-T Base Pairs[J]. Acta Physico-Chimica Sinica, ;2012, 28(01): 73-77. doi: 10.3866/PKU.WHXB20122873 shu

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

1.
College of Chemistry and Chemical Engineering, Guangxi Normal University, Guilin 541004, Guangxi Province, P. R. China

Corresponding author: ,
Received Date: 1 August 2011
Available Online: 26 October 2011

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.
- Adenine-thymine base pair,
- Addition reaction,
- Hydroxyl radical,
- Electron affinity,
- One-electron redox
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沈阳化工大学材料科学与工程学院沈阳 110142