高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (11): 2086.

• 研究论文 • 上一篇    下一篇

(CH3)3C+NO2反应机理的理论研究

孙成科1,3, 赵红梅1,2, 刘鲲1, 李宗和1   

  1. 1. 北京师范大学化学系, 北京100875;
    2. 北华大学化学系, 吉林132013;
    3. 曲靖师范学院化学系, 曲靖655000
  • 收稿日期:2004-11-24 出版日期:2004-11-24 发布日期:2004-11-24
  • 基金资助:

    国家自然科学基金(批准号:20372011)资助

Theoretical Study on the Reaction Mechanism of (CH3)3C+NO2

SUN Cheng-Ke1,3, ZHAO Hong-Mei1,2, Liu Kun1, Li Zong-He1   

  1. 1. Department of Chemistry, Beijing Normal University, Beijing 100875, China;
    2. Department of Chemistry, Beihua University, Jilin 132013, China;
    3. Department of Chemistry, Qujing Normal University, Qujing 655000, China
  • Received:2004-11-24 Online:2004-11-24 Published:2004-11-24

摘要: 用量子化学密度泛函方法,在B3LYP/6-31G*水平下研究了叔丁基自由基(CH3)3C和NO2气体的反应机理.研究表明,该反应是在单、三态势能面上的多通道反应.不同反应通道的产物不同,单态下反应更容易发生.常温下对于一个敞开体系(例如在大气当中),(CH3)3C自由基和NO2作用主要生成比较稳定的化合物(CH3)3CONO和(CH3)3CNO2.这对于消除大气污染起到一定的作用.

关键词: 反应机理, 自由基, B3LYP, 二氧化氮

Abstract: The reaction mechanism of (CH3)3C· radical with NO2 is theoretically investigated at the B3LYP/6-31G* level. The results show that the reaction is a multi-channel reaction in singlet state and triplet state with different products, and the reaction occurs more easily in single state than in triplet state. To the open system, such as atmosphere, the reaction of (CH3)3C +NO2 mostly produces the stable complex (CH3)3CONO and (CH3)3CNO2 at a normal temperature, which could play a role in eliminating air pollution.

Key words: Reaction mechanism, Radical, B3LYP, NO2

中图分类号: 

TrendMD: