Chem. J. Chinese Universities

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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

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

CLC Number: 

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