Density functional theory study of the reaction paths of reactions of CH3C(O)O2 radicals with HO2 in the gas phase

Yuzhi Zhou; Shaowen Zhang; Qianshu Li

doi:10.1080/10020070612330139

Density functional theory study of the reaction paths of reactions of CH₃C(O)O₂ radicals with HO₂ in the gas phase

Yuzhi Zhou, Shaowen Zhang, Qianshu Li^*

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

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

Abstract

A DFT study on the reactions between CH₃C(O)O₂ and HO₂ radicals has been carried out. It is suggested that both the triplet and singlet potential surfaces involve a complex mechanism with the formation of loosely bound intermediate complexes of reactants and products. The reaction prefers to occur on the triplet surface to produce peracetic acid CH₃C(O)O₂H and triplet O₂ molecule. The CH₃C(O)O₂H can further convert into CH₃C(O)O and HO radicals.

Original language	English
Pages (from-to)	1260-1268
Number of pages	9
Journal	Progress in Natural Science: Materials International
Volume	16
Issue number	12
DOIs	https://doi.org/10.1080/10020070612330139
Publication status	Published - Dec 2006

Keywords

Acetyl peroxy radicals
DFT
Radicals
Reaction mechanism

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10.1080/10020070612330139

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abstract = "A DFT study on the reactions between CH3C(O)O2 and HO2 radicals has been carried out. It is suggested that both the triplet and singlet potential surfaces involve a complex mechanism with the formation of loosely bound intermediate complexes of reactants and products. The reaction prefers to occur on the triplet surface to produce peracetic acid CH3C(O)O2H and triplet O2 molecule. The CH3C(O)O2H can further convert into CH3C(O)O and HO radicals.",

keywords = "Acetyl peroxy radicals, DFT, Radicals, Reaction mechanism",

author = "Yuzhi Zhou and Shaowen Zhang and Qianshu Li",

year = "2006",

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AU - Li, Qianshu

PY - 2006/12

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N2 - A DFT study on the reactions between CH3C(O)O2 and HO2 radicals has been carried out. It is suggested that both the triplet and singlet potential surfaces involve a complex mechanism with the formation of loosely bound intermediate complexes of reactants and products. The reaction prefers to occur on the triplet surface to produce peracetic acid CH3C(O)O2H and triplet O2 molecule. The CH3C(O)O2H can further convert into CH3C(O)O and HO radicals.

AB - A DFT study on the reactions between CH3C(O)O2 and HO2 radicals has been carried out. It is suggested that both the triplet and singlet potential surfaces involve a complex mechanism with the formation of loosely bound intermediate complexes of reactants and products. The reaction prefers to occur on the triplet surface to produce peracetic acid CH3C(O)O2H and triplet O2 molecule. The CH3C(O)O2H can further convert into CH3C(O)O and HO radicals.

KW - Acetyl peroxy radicals

KW - DFT

KW - Radicals

KW - Reaction mechanism

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Density functional theory study of the reaction paths of reactions of CH₃C(O)O₂ radicals with HO₂ in the gas phase

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