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@ARTICLE{Nozire:866657,
      author       = {Nozière, Barbara and Vereecken, Luc},
      title        = {{D}irect {O}bservation of {A}liphatic {P}eroxy {R}adical
                      {A}utoxidation and {W}ater {E}ffects: {A}n {E}xperimental
                      and {T}heoretical {S}tudy},
      journal      = {Angewandte Chemie / International edition International
                      edition},
      volume       = {58},
      number       = {39},
      issn         = {1433-7851},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2019-05736},
      pages        = {13976 - 13982},
      year         = {2019},
      abstract     = {The autoxidation of organic peroxy radicals (RO2) into
                      hydroperoxy‐alkyl radicals (QOOH), then
                      hydroperoxy‐peroxy radicals (HOOQO2) is now considered to
                      be important in the Earth's atmosphere. To avoid mechanistic
                      uncertainties these reactions are best studied by monitoring
                      the radicals. But for the volatile and aliphatic RO2
                      radicals playing key roles in the atmosphere this has long
                      been an instrumental challenge. This work reports the first
                      study of the autoxidation of aliphatic RO2 radicals and is
                      based on monitoring RO2 and HOOQO2 radicals. The rate
                      coefficients, kiso (s−1), were determined both
                      experimentally and theoretically using MC‐TST kinetic
                      theory based on CCSD(T)//M06‐2X quantum chemical
                      methodologies. The results were in excellent agreement and
                      confirmed that the first H‐migration is strongly
                      rate‐limiting in the oxidation of non‐oxygenated
                      volatile organic compounds (VOCs). At higher relative
                      humidity $(2–30 \%)$ water complexes were evidenced for
                      HOOQO2 radicals, which could be an important fate for
                      HOO‐substituted RO2 radicals in the atmosphere.},
      cin          = {IEK-8},
      ddc          = {540},
      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},
      pubmed       = {pmid:31361086},
      UT           = {WOS:000482403100001},
      doi          = {10.1002/anie.201907981},
      url          = {https://juser.fz-juelich.de/record/866657},
}