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- W2934759071 endingPage "4091" @default.
- W2934759071 startingPage "4075" @default.
- W2934759071 abstract "Abstract. Although secondary organic aerosol (SOA) is a major component of PM2.5 and organic aerosol (OA) particles and therefore profoundly influences air quality, climate forcing, and human health, the mechanism of SOA formation via Criegee chemistry is poorly understood. Herein, we perform high-level theoretical calculations to study the gas-phase reaction mechanism and kinetics of four Criegee intermediate (CI) reactions with four hydroxyalkyl hydroperoxides (HHPs) for the first time. The calculated results show that the consecutive reactions of CIs with HHPs are both thermochemically and kinetically favored, and the oligomers contain CIs as chain units. The addition of an −OOH group in HHPs to the central carbon atom of CIs is identified as the most energetically favorable channel, with a barrier height strongly dependent on both CI substituent number (one or two) and position (syn- or anti-). In particular, the introduction of a methyl group into the anti-position significantly increases the rate coefficient, and a dramatic decrease is observed when the methyl group is introduced into the syn-position. These findings are expected to broaden the reactivity profile and deepen our understanding of atmospheric SOA formation processes." @default.
- W2934759071 created "2019-04-11" @default.
- W2934759071 creator A5000320455 @default.
- W2934759071 creator A5007057744 @default.
- W2934759071 creator A5012324763 @default.
- W2934759071 creator A5044456571 @default.
- W2934759071 creator A5072969569 @default.
- W2934759071 creator A5079351817 @default.
- W2934759071 date "2019-04-02" @default.
- W2934759071 modified "2023-10-12" @default.
- W2934759071 title "Mechanistic and kinetics investigations of oligomer formation from Criegee intermediate reactions with hydroxyalkyl hydroperoxides" @default.
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