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@ARTICLE{Vereecken:909370,
      author       = {Vereecken, L. and Novelli, A. and Kiendler-Scharr, A. and
                      Wahner, A.},
      title        = {{U}nimolecular and water reactions of oxygenated and
                      unsaturated {C}riegee intermediates under atmospheric
                      conditions},
      journal      = {Physical chemistry, chemical physics},
      volume       = {24},
      number       = {11},
      issn         = {1463-9076},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2022-03158},
      pages        = {6428 - 6443},
      year         = {2022},
      abstract     = {Ozonolysis of unsaturated hydrocarbons (VOCs) is one of the
                      main oxidation processes in the atmosphere. The stabilized
                      Criegee intermediates (SCI) formed are highly reactive
                      oxygenated species that potentially influence the HOx, NOx
                      and SOx cycles, and affect aerosol formation by yielding
                      low-volatility oxygenated compounds. The current knowledge
                      spans mostly SCI formed from primary emitted VOCs, but
                      little is known about the reactivity of oxygenated SCI. In
                      this work we present a theoretical kinetic study of a large
                      number of unsaturated and oxygenated SCI, covering C[double
                      bond, length as m-dash]C, OH, OR, OOH, OOOH, COOH, COOR, and
                      ONO2 functionalities at various stereo- and site-specific
                      substitutions relative to the SCI carbonyl oxide moiety.
                      Several novel reaction types are covered, the most important
                      of which are fast intramolecular insertion reactions in OH,
                      OOH and COOH groups, or secondary ozonide formation with a
                      COOH group, forming cyclic oxygenated species; these
                      reaction classes are reminiscent of the analogous
                      bimolecular reactions. The reaction with H2O molecules was
                      likewise studied, finding that these cyclisation reactions
                      can be catalysed, with predicted rate coefficients nearing
                      the collision limit. The theoretical data is used to extend
                      the structure–activity relationships (SARs) proposed by
                      Vereecken et al. (2017), predicting the dominant
                      unimolecular reaction class and rate, and the rates for
                      reaction with H2O and (H2O)2. The SARs cover over 300 SCI
                      categories with over 40 substituent categories. The
                      validation of these SARs is discussed, and an outlook is
                      given for further improvement. The generally short lifetime
                      of oxygenated SCI suggests that ozonolysis of secondary,
                      oxygenated VOCs is unlikely to yield ambient concentrations
                      of SCI exceeding 104 cm−3 but will contribute strongly to
                      the in situ formation of oxygenated VOCs.},
      cin          = {IEK-8},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-8-20101013},
      pnm          = {2111 - Air Quality (POF4-211)},
      pid          = {G:(DE-HGF)POF4-2111},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {35244104},
      UT           = {WOS:000764197200001},
      doi          = {10.1039/D1CP05877K},
      url          = {https://juser.fz-juelich.de/record/909370},
}