物理化学学报2012，Vol.28Issue(1)：73-77,5.DOI:10.3866/PKU.WHXB20122873
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
侯若冰 1孙彦丽 1王贝贝1
作者信息
- 1. 广西师范大学化学化工学院,广西桂林541004
- 折叠
摘要
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, 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.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Key words
Adenine-thymine base pair/Addition reaction/Hydroxyl radical/Electron affinity/ One-electron redox分类
化学化工引用本文复制引用
侯若冰,孙彦丽,王贝贝..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[J].物理化学学报,2012,28(1):73-77,5.
