English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

. Although secondary organic aerosol (SOA) is a major component of PM 2.5 and organic aerosol (OA) particles and therefore profoundly influences airquality, climate forcing, and human health, the mechanism of SOA formationvia Criegee chemistry is poorly understood. Herein, we perform high-leveltheoretical calculations to study the gas-phase reaction mechanism andkinetics of four Criegee intermediate (CI) reactions with fourhydroxyalkyl hydroperoxides (HHPs) for the first time. The calculatedresults show that the consecutive reactions of CIs with HHPs are boththermochemically and kinetically favored, and the oligomers contain CIsas chain units. The addition of an −OOH group in HHPs to the central carbonatom of CIs is identified as the most energetically favorable channel, witha barrier height strongly dependent on both CI substituent number (one ortwo) and position (syn- or anti-). In particular, the introduction of a methylgroup into the anti-position significantly increases the ratecoefficient, and adramatic decrease is observed when the methyl group is introduced into thesyn-position. These findings are expected to broaden the reactivity profile anddeepen our understanding of atmospheric SOA formation processes.

Mechanistic and kinetics investigations of oligomer formation from Criegee intermediate reactions with hydroxyalkyl hydroperoxides