高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

CF3C(O)O2+HO2反应机理的理论研究

周玉芝1,2, 张绍文1, 李前树1   

    1. 北京理工大学物理化学研究所, 北京 100081;
    2. 北京教育学院化学系, 北京 100044
  • 收稿日期:2005-12-07 修回日期:1900-01-01 出版日期:2006-08-10 发布日期:2006-08-10
  • 通讯作者: 李前树

A Theoretical Study on Reaction Between Fluorinated Acetyl Peroxy Radical[CF3C(O)O2] and HO2 Radical

ZHOU Yu-Zhi1,2, ZHANG Shao-Wen1, LI Qian-Shu1   

    1. Institute for Chemical Physics, Beijing Institute of Technology, Beijing 100081;
    2. Department of Chemistry, Beijing Institute of Education, Beijing 100044, China
  • Received:2005-12-07 Revised:1900-01-01 Online:2006-08-10 Published:2006-08-10
  • Contact: LI Qian-Shu

PDF (PC)

摘要： 用量子化学密度泛函方法, 在CCSD(T)/cc-pVDZ//B3LYP/6-31+G(d,p)水平上研究了氟代乙酰过氧自由基[CF3C(O)O2]和氢过氧自由基(HO2)的反应机理. 研究结果表明, 反应物优先生成能量低的单态反应络合物, 进而经过相对较低的反应势垒生成臭氧和氟代羧酸, 即CF3C(O)O2+HO2→CF3C(O)OH+O3为主要反应. 该结论与实验结果一致.

关键词: 氟代酰基过氧自由基, 氟代羧酸, DFT, 反应机理

Abstract: A DFT study on the reaction mechanism between CF3C(O)O2 and HO2 radicals was carried out. It is suggested that both the triplet and singlet potential surfaces involve a complex mechanism. The reaction prefers to occur on the singlet surface to produce fluorinated acetic acid and ozone.

Key words: Fluorinated acetyl peroxy radical, Fluorinated acetic acid, DFT, Reaction mechanism

中图分类号: 

TrendMD: