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@ARTICLE{Alarcn:902288,
      author       = {Alarcón, Paulo and Bohn, Birger and Berkemeier, Thomas and
                      Lammel, Gerhard and Pöschl, Ulrich and Zetzsch, Cornelius},
      title        = {{G}as-{P}hase {R}eaction {K}inetics of the {O}rtho and
                      {I}pso {A}dducts 1,2,4,5-{T}etramethylbenzene–{OH} with
                      {O} 2},
      journal      = {ACS earth and space chemistry},
      volume       = {5},
      number       = {9},
      issn         = {2472-3452},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {FZJ-2021-04151},
      pages        = {2243 - 2251},
      year         = {2021},
      abstract     = {The reversible reaction of OH radicals with
                      1,2,4,5-tetramethylbenzene (1245-TeMB, durene) leads to
                      adducts at the substituted (ipso) and unsubstituted (ortho)
                      positions of the ring. By the use of flash photolysis for
                      production and resonance fluorescence for detection of OH,
                      the gas-phase reactions of O2 with these adducts were
                      investigated over the temperature range of 300–340 K in He
                      at 200 mbar. The decay of OH, generated by pulsed vacuum-UV
                      photolysis of H2O, was monitored under slow-flow conditions
                      in the presence of 1245-TeMB and O2 at concentrations of up
                      to 19 × 1012 cm–3 and 2 × 1016 cm–3, respectively.
                      Triexponential OH decays resulted from the unimolecular
                      decomposition of the two adducts, representing OH reservoirs
                      with different stabilities. In the presence of O2,
                      additional adduct loss pathways exist, leading to faster OH
                      consumption. Triexponential functions fitted to these decays
                      were analyzed to obtain rate constants for the reactions of
                      O2 with both adducts. Rate constants in the range of
                      (4–13) × 10–15 and (0.3–3) × 10–15 cm3 s–1 were
                      obtained for the ortho and the ipso adducts, respectively,
                      depending on temperature and assumptions regarding details
                      of the underlying mechanism of adduct isomer formation and
                      isomerization. At O2 concentrations exceeding about 1 ×
                      1016 cm–3, deviations from a linear dependence of the
                      adduct loss rates on the O2 concentration indicate an even
                      more complex mechanism. The validity of the rate constants
                      is therefore confined to O2 concentrations below 1 × 1016
                      cm–3. The adduct + O2 rate constants for 1245-TeMB are
                      greater than the corresponding previously obtained rate
                      constants for benzene, toluene, and p- and m-xylene but
                      smaller than those for hexamethylbenzene. The results are
                      discussed in terms of the current knowledge about the
                      mechanism of OH-induced degradation of aromatic compounds in
                      the presence of O2.},
      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:000697335600006},
      doi          = {10.1021/acsearthspacechem.1c00230},
      url          = {https://juser.fz-juelich.de/record/902288},
}