Theoretical study on reaction between fluorinated acetyl peroxy radical [CF3C(O)O2] and HO2 radical

Yu Zhi Zhou; Shao Wen Zhang; Qian Shu Li

Theoretical study on reaction between fluorinated acetyl peroxy radical [CF₃C(O)O₂] and HO₂ radical

Yu Zhi Zhou^*
, Shao Wen Zhang
, Qian Shu Li

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

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.

Original language	English
Pages (from-to)	1496-1499
Number of pages	4
Journal	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume	27
Issue number	8
Publication status	Published - Aug 2006

Keywords

DFT
Fluorinated acetic acid
Fluorinated acetyl peroxy radical
Reaction mechanism

Cite this

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title = "Theoretical study on reaction between fluorinated acetyl peroxy radical [CF3C(O)O2] and HO2 radical",

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.",

keywords = "DFT, Fluorinated acetic acid, Fluorinated acetyl peroxy radical, Reaction mechanism",

author = "Zhou, \{Yu Zhi\} and Zhang, \{Shao Wen\} and Li, \{Qian Shu\}",

year = "2006",

month = aug,

language = "English",

volume = "27",

pages = "1496--1499",

journal = "Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities",

issn = "0251-0790",

publisher = "Higher Education Press Limited Company",

number = "8",

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TY - JOUR

T1 - Theoretical study on reaction between fluorinated acetyl peroxy radical [CF3C(O)O2] and HO2 radical

AU - Zhou, Yu Zhi

AU - Zhang, Shao Wen

AU - Li, Qian Shu

PY - 2006/8

Y1 - 2006/8

N2 - 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.

AB - 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.

KW - DFT

KW - Fluorinated acetic acid

KW - Fluorinated acetyl peroxy radical

KW - Reaction mechanism

UR - https://www.scopus.com/pages/publications/33748925719

M3 - Article

AN - SCOPUS:33748925719

SN - 0251-0790

VL - 27

SP - 1496

EP - 1499

JO - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

JF - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

IS - 8

ER -

Theoretical study on reaction between fluorinated acetyl peroxy radical [CF₃C(O)O₂] and HO₂ radical

Abstract

Keywords

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