高等学校化学学报

高等学校化学学报

• 研究快报 • 上一篇    下一篇

稳定直线型硝酮-O2-·加合物的构型因素解析

纪艺琼, 王曌燚, 王兰芬, 包鹏, 刘扬   

  1. 中国科学院化学研究所分子动态与稳态结构国家重点实验室, 北京 100190
  • 收稿日期:2008-04-18 修回日期:1900-01-01 出版日期:2008-09-10 发布日期:2008-09-10
  • 通讯作者: 刘扬

Analysis of Configurations of Stable Spin Adducts of the O2-· Linear Nitrones

JI Yi-Qiong, WANG Zhao-Yi, WANG Lan-Fen, BAO Peng, LIU Yang*   

  1. State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
  • Received:2008-04-18 Revised:1900-01-01 Online:2008-09-10 Published:2008-09-10
  • Contact: LIU Yang

PDF (PC)

摘要： 本文设计并合成了6个新的系列直线型硝酮捕捉剂1~6, 考察了其捕获O2-·的能力，结合密度泛函理(DFT), 对比研究了β位磷酰基与α位芳香性C端取代、分子内氢键与非键作用以及分子内旋转等结构因素对加合物稳定性的影响，据此给出此类探针分子设计的新思路.

关键词: 自由基捕获, 超氧加合物, 直线型硝酮, 密度泛函理论, 电子自旋共振

Abstract: Six linear nitrones, three DBN derivatives and their phosphoryl analogues, were first synthesized in this article, and the structures of their O2-·-spin trapping products, the nitroxides, were theoretically and experimentally analyzed. The theoretical calculations on the optimized geometries of the spin adducts, using DFT method at B3LYP/6-311+G(d,p)//B3LYP/6-31G(d) level, demonstrated that both the intromolecular H-bonds and their internal rotations around C—N bond are the key factors for stabilizing the spin adducts.

Key words: Free radical spin trap, Superoxide adduct, Linear nitrone, Density functional theory(DFT), Electron-spin Resonance(ESR)

中图分类号: 

TrendMD: