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@ARTICLE{Vereecken:902289,
      author       = {Vereecken, L. and Vu, G. and Wahner, A. and
                      Kiendler-Scharr, A. and Nguyen, H. M. T.},
      title        = {{A} structure activity relationship for ring closure
                      reactions in unsaturated alkylperoxy radicals},
      journal      = {Physical chemistry, chemical physics},
      volume       = {23},
      number       = {31},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2021-04152},
      pages        = {16564 - 16576},
      year         = {2021},
      abstract     = {Terpenoids are an important class of multi-unsaturated
                      volatile organic compounds emitted to the atmosphere. During
                      their oxidation in the troposphere, unsaturated peroxy
                      radicals are formed, which may undergo ring closure
                      reactions by an addition of the radical oxygen atom on
                      either of the carbons in the C[double bond, length as
                      m-dash]C double bond. This study describes a quantum
                      chemical and theoretical kinetic study of the rate of ring
                      closure, finding that the reactions are comparatively fast
                      with rates often exceeding 1 s−1 at room temperature,
                      making these reactions competitive in low-NOx environments
                      and allowing for continued autoxidation by ring closure. A
                      structure–activity relationship (SAR) is presented for 5-
                      to 8-membered ring closure in unsaturated RO2 radicals with
                      aliphatic substituents, with some analysis of the impact of
                      oxygenated substituents. H-migration in the cycloperoxide
                      peroxy radicals formed after the ring closure was found to
                      be comparatively slow for unsubstituted RO2 radicals. In the
                      related cycloperoxide alkoxy radicals, migration of H-atoms
                      implanted on the ring was similarly found to be slower than
                      for non-cyclic alkoxy radicals and is typically not
                      competitive against decomposition reactions that lead to
                      cycloperoxide ring breaking. Ring closure reactions may
                      constitute an important reaction channel in the atmospheric
                      oxidation of terpenoids and could promote continued
                      autoxidation, though the impact is likely to be strongly
                      dependent on the specific molecular backbone.},
      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       = {34313271},
      UT           = {WOS:000677750300001},
      doi          = {10.1039/D1CP02758A},
      url          = {https://juser.fz-juelich.de/record/902289},
}