稀有三环核苷衍生物与羟基自由基快速反应动力学及理论计算  

Fast reaction kinetics of OH with the derivative of rare tricyclic nucleoside and theoretical calculation

作　　者：赵红卫[1] 孔玲[1] 王文锋[1] 刘永彪[2] 江致勤[3] 马允胜 姚思德[2] 

机构地区：[1]中国科学院上海应用物理研究所上海,201800 [2]中国科学院上海应用物理研究所,上海201800 [3]同济大学化学系,上海200092 [4]国家高性能计算中心,上海200433

出　　处：《辐射研究与辐射工艺学报》2003年第4期225-226,共2页Journal of Radiation Research and Radiation Processing

基　　金：国家自然科学基金;中国科学院前沿领域项目资助

摘　　要：运用脉冲辐解瞬态吸收光谱技术研究了稀有三环核苷衍生物N-4-去甲基-wyosine(dYt)与OH自由基快速反应的动力学。结合AMI及B31,YP/6—31G++方法对OH进攻dYt各位置形成的可能加成产物进行结构优化及热力学能量计算,阐述了反应的自由基机理,预测了可能的自由基加成产物。Fast reaction kinetics of 'OH with N-4-desmethylwyosine (dYt), a derivative of rare tricyclic nucleoside has been studied by pulse radiolysis. The possible initial transient radicals of OH adducts of dYt were studied by AMI (with geometry optimization) and B3LYP/6-31G++ (calculation of total energy). The radical reaction mechanism and the possible structure of OH-adducts were discussed and predicted.

关 键 词：稀有三环核苷衍生物 羟基 自由基 脉冲辐解瞬态吸收光谱技术 反应动力学 

分 类 号：O644.2[理学—物理化学]