Theoretical study on the mechanism and kinetics of acetaldehyde and hydroperoxyl radical: An important atmospheric reaction

Publication: Research - peer-reviewJournal article – Annual report year: 2013

Without internal affiliation

DOI

  • Author: Farnia, Solaleh

    Zanjan University, Iran, Islamic Republic of

  • Author: Vahedpour, Morteza

    Zanjan University, Iran, Islamic Republic of

  • Author: Abedi, Mostafa

    Isfahan University of Technology

  • Author: Farrokhpour, Hossein

    Isfahan University of Technology, Iran, Islamic Republic of

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A systematic theoretical study was performed on the mechanism and kinetics of the atmospheric reaction of acetaldehyde (CH3CHO) and hydroperoxyl radical (HO2) in the gas phase. The DFT-B3LYP/6-311++G(3df,3pd) and CCSD(T)/6-311++G(d,p) methods were employed for calculations. Based on the calculations, this reaction leads to four different products through radical addition and hydrogen abstraction mechanisms which are very important in atmospheric and combustion chemistry. The favorable reaction paths begin with α-hydroxyethylperoxy radical, CH3CH(OO)OH, in a exothermic process and finally leads to the product P1 (CH3COOH + OH). The overall rate constants for favorite reaction paths have been calculated at different temperatures (200–2500 K).
Original languageEnglish
JournalChemical Physics Letters
Volume583
Pages (from-to)190-197
Number of pages8
ISSN0009-2614
DOIs
StatePublished - 2013
Externally publishedYes
CitationsWeb of Science® Times Cited: 4
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