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@ARTICLE{Vereecken:824782,
      author       = {Vereecken, Luc and Chakravarty, H. K. and Bohn, B. and
                      Lelieveld, J.},
      title        = {{T}heoretical {S}tudy on the {F}ormation of {H}- and
                      {O}-{A}toms, {HONO}, {OH}, {NO}, and {NO}2 from the {L}owest
                      {L}ying {S}inglet and {T}riplet {S}tates in {O}rtho
                      -{N}itrophenol {P}hotolysis},
      journal      = {International journal of chemical kinetics},
      volume       = {48},
      number       = {12},
      issn         = {0538-8066},
      address      = {New York, NY},
      publisher    = {Wiley},
      reportid     = {FZJ-2016-07337},
      pages        = {785 - 795},
      year         = {2016},
      abstract     = {The photolysis of nitrophenols was proposed as a source of
                      reactive radicals and NOx compounds in polluted air. The S0
                      singlet ground state and T1 first excited triplet state of
                      nitrophenol were investigated to assess the energy
                      dependence of the photofragmentation product distribution as
                      a function of the reaction conditions, based on quantum
                      chemical calculations at the G3SX//M06–2X/aug-cc-pVTZ
                      level of theory combined with RRKM master equation
                      calculations. On both potential energy surfaces, we find
                      rapid isomerization with the aci-nitrophenol isomer, as well
                      as pathways forming NO, NO2, OH, HONO, and H-, and O-atoms,
                      extending earlier studies on the T1 state and in agreement
                      with available work on other nitroaromatics. We find that
                      accessing the lowest photofragmentation channel from the S0
                      ground state requires only 268 kJ/mol of activation energy,
                      but at a pressure of 1 atm collisional energy loss dominates
                      such that significant fragmentation only occurs at internal
                      energies exceeding 550 kJ/mol, making this surface
                      unimportant for atmospheric photolysis. Intersystem crossing
                      to the T1 triplet state leads more readily to fragmentation,
                      with dissociation occurring at energies of ∼450 kJ/mol
                      above the singlet ground state even at 1 atm. The main
                      product is found to be OH + nitrosophenoxy, followed by
                      formation of hydroxyphenoxy + NO and phenyloxyl + HONO. The
                      predictions are compared against available experimental
                      data.},
      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},
      UT           = {WOS:000386998900004},
      doi          = {10.1002/kin.21033},
      url          = {https://juser.fz-juelich.de/record/824782},
}