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@ARTICLE{Tan:903131,
      author       = {Tan, Zhaofeng and Hantschke, Luisa and Kaminski, Martin and
                      Acir, Ismail-Hakki and Bohn, Birger and Cho, Changmin and
                      Dorn, Hans-Peter and Li, Xin and Novelli, Anna and Nehr,
                      Sascha and Rohrer, Franz and Tillmann, Ralf and Wegener,
                      Robert and Hofzumahaus, Andreas and Kiendler-Scharr, Astrid
                      and Wahner, Andreas and Fuchs, Hendrik},
      title        = {{A}tmospheric photo-oxidation of myrcene: {OH} reaction
                      rate constant, gas-phase oxidation products and radical
                      budgets},
      journal      = {Atmospheric chemistry and physics},
      volume       = {21},
      number       = {20},
      issn         = {1680-7316},
      address      = {Katlenburg-Lindau},
      publisher    = {EGU},
      reportid     = {FZJ-2021-04855},
      pages        = {16067 - 16091},
      year         = {2021},
      abstract     = {The photo-oxidation of myrcene, a monoterpene species
                      emitted by plants, was investigated at atmospheric
                      conditions in the outdoor simulation chamber SAPHIR
                      (Simulation of Atmospheric PHotochemistry In a Large
                      Reaction Chamber). The chemical structure of myrcene
                      consists of one moiety that is a conjugated π system
                      (similar to isoprene) and another moiety that is a
                      triple-substituted olefinic unit (similar to
                      2-methyl-2-butene). Hydrogen shift reactions of organic
                      peroxy radicals (RO2) formed in the reaction of isoprene
                      with atmospheric OH radicals are known to be of importance
                      for the regeneration of OH. Structure–activity
                      relationships (SARs) suggest that similar hydrogen shift
                      reactions like in isoprene may apply to the isoprenyl part
                      of RO2 radicals formed during the OH oxidation of myrcene.
                      In addition, SAR predicts further isomerization reactions
                      that would be competitive with bimolecular RO2 reactions for
                      chemical conditions that are typical for forested
                      environments with low concentrations of nitric oxide.
                      Assuming that OH peroxy radicals can rapidly interconvert by
                      addition and elimination of O2 like in isoprene, bulk
                      isomerization rate constants of 0.21 and 0.097 s−1
                      (T=298 K) for the three isomers resulting from the 3′-OH
                      and 1-OH addition, respectively, can be derived from SAR.
                      Measurements of radicals and trace gases in the experiments
                      allowed us to calculate radical production and destruction
                      rates, which are expected to be balanced. The largest
                      discrepancies between production and destruction rates were
                      found for RO2. Additional loss of organic peroxy radicals
                      due to isomerization reactions could explain the observed
                      discrepancies. The uncertainty of the total radical
                      (ROx=OH+HO2+RO2) production rates was high due to the
                      uncertainty in the yield of radicals from myrcene
                      ozonolysis. However, results indicate that radical
                      production can only be balanced if the reaction rate
                      constant of the reaction between hydroperoxy (HO2) and RO2
                      radicals derived from myrcene is lower (0.9 to
                      1.6×10−11 cm3 s−1) than predicted by SAR. Another
                      explanation of the discrepancies would be that a significant
                      fraction of products (yield: 0.3 to 0.6) from these
                      reactions include OH and HO2 radicals instead of
                      radical-terminating organic peroxides. Experiments also
                      allowed us to determine the yields of organic oxidation
                      products acetone (yield: 0.45±0.08) and formaldehyde
                      (yield: 0.35±0.08). Acetone and formaldehyde are produced
                      from different oxidation pathways, so that yields of these
                      compounds reflect the branching ratios of the initial OH
                      addition to myrcene. Yields determined in the experiments
                      are consistent with branching ratios expected from SAR. The
                      yield of organic nitrate was determined from the gas-phase
                      budget analysis of reactive oxidized nitrogen in the
                      chamber, giving a value of 0.13±0.03. In addition, the
                      reaction rate constant for myrcene + OH was determined
                      from the measured myrcene concentration, yielding a value of
                      (2.3±0.3)×10−10 cm3 s−1.},
      cin          = {IEK-8},
      ddc          = {550},
      cid          = {I:(DE-Juel1)IEK-8-20101013},
      pnm          = {2111 - Air Quality (POF4-211)},
      pid          = {G:(DE-HGF)POF4-2111},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000714359600001},
      doi          = {10.5194/acp-21-16067-2021},
      url          = {https://juser.fz-juelich.de/record/903131},
}