% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Vereecken:838697,
      author       = {Vereecken, Luc},
      title        = {{T}he reaction of {C}riegee intermediates with acids and
                      enols},
      journal      = {Physical chemistry, chemical physics},
      volume       = {19},
      number       = {42},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2017-07258},
      pages        = {28630-28640},
      year         = {2017},
      abstract     = {The reaction of CH2OO, the smallest carbonyl oxide (Criegee
                      intermediate, CI), with several acids was investigated using
                      the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ quantum chemical
                      method, as well as microvariational transition state theory
                      and RRKM master equation theoretical kinetic methodologies.
                      For oxoacids HNO3 and HCOOH, a 1,4-insertion mechanism
                      allows for barrierless reactions with high rate
                      coefficients, in agreement with literature experimental
                      data. This mechanism relies on the presence of a double bond
                      in the α-position to the acidic OH group. We predict that
                      reactions of CI with enols will likewise have high rate
                      coefficients, proceeding through a similar mechanism. The
                      hydracid HCl was found to react through a less favorable
                      1,2-insertion reaction, leading to lower rate coefficients,
                      again in good agreement with the literature. We conclude
                      that the reaction mechanism is the main indicator for the
                      reaction rate for CH2OO + acid reactions, with acidity only
                      of secondary influence. At room temperature and 1 atm the
                      main product for all reactions was found to be the
                      thermalized hydroperoxide initial adduct, with minor yields
                      of fragmentation products. One of the product channels
                      characterized is a novel reaction path involving
                      intramolecular H-abstraction after a roaming reaction in the
                      OH + product radical complex formed by the dissociation of
                      the hydroperoxide adduct; this channel is the lowest
                      fragmentation route for some of the reactions studied.},
      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:29057418},
      UT           = {WOS:000414243300016},
      doi          = {10.1039/C7CP05132H},
      url          = {https://juser.fz-juelich.de/record/838697},
}