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@ARTICLE{Vereecken:877784,
      author       = {Vereecken, Luc and Nozière, Barbara},
      title        = {{H} migration in peroxy radicals under atmospheric
                      conditions},
      journal      = {Atmospheric chemistry and physics},
      volume       = {20},
      number       = {12},
      issn         = {1680-7324},
      address      = {Katlenburg-Lindau},
      publisher    = {EGU},
      reportid     = {FZJ-2020-02451},
      pages        = {7429 - 7458},
      year         = {2020},
      abstract     = {A large data set of rate coefficients for H migration in
                      peroxy radicals is presented and supplemented with
                      literature data to derive a structure–activity
                      relationship (SAR) for the title reaction class. The SAR
                      supports aliphatic RO2 radicals; unsaturated bonds and
                      β-oxo substitutions both endocyclic and exocyclic to the
                      transition state ring; and α-oxo (aldehyde), –OH, –OOH,
                      and –ONO2 substitutions, including migration of O-based
                      hydrogen atoms. Also discussed are –C( = O)OH and
                      –OR substitutions. The SAR allows predictions of rate
                      coefficients k(T) for a temperature range of 200 to 450 K,
                      with migrations spans ranging from 1,4 to 1,9-H shifts
                      depending on the functionalities. The performance of the SAR
                      reflects the uncertainty of the underlying data, reproducing
                      the scarce experimental data on average to a factor of 2 and
                      the wide range of theoretical data to a factor of 10 to 100,
                      depending also on the quality of the data. The SAR
                      evaluation discusses the performance in multi-functionalized
                      species. For aliphatic RO2, we also present some
                      experimental product identification that validates the
                      expected mechanisms. The proposed SAR is a valuable tool for
                      mechanism development and experimental design and guides
                      future theoretical work, which should allow for rapid
                      improvements of the SAR in the future. Relative
                      multi-conformer transition state theory (rel-MC-TST) kinetic
                      theory is introduced as an aid for systematic kinetic
                      studies.},
      cin          = {IEK-8},
      ddc          = {550},
      cid          = {I:(DE-Juel1)IEK-8-20101013},
      pnm          = {243 - Tropospheric trace substances and their
                      transformation processes (POF3-243)},
      pid          = {G:(DE-HGF)POF3-243},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000543796900002},
      doi          = {10.5194/acp-20-7429-2020},
      url          = {https://juser.fz-juelich.de/record/877784},
}