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@ARTICLE{Papamokos:201316,
      author       = {Papamokos, George and Dreyer, Jens and Navarini, Luciano
                      and Carloni, Paolo},
      title        = {{T}rapping acrylamide by a {M}ichael addition: {A}
                      computational study of the reaction between acrylamide and
                      niacin},
      journal      = {International journal of quantum chemistry},
      volume       = {114},
      number       = {9},
      issn         = {0020-7608},
      address      = {New York, NY},
      publisher    = {Wiley},
      reportid     = {FZJ-2015-03621},
      pages        = {553 - 559},
      year         = {2014},
      abstract     = {Neurotoxic and carcinogenic acrylamide (ACR) is present in
                      many food products. This finding spurred numerous studies
                      for ACR scavengers. Niacin is putatively one of them because
                      it reacts via Michael addition with ACR to form
                      1-propanamide-3-carboxy pyridinium. Here, we study the
                      mechanism and energetics of this reaction in aqueous
                      solution by density functional theory. The CAM-B3LYP and
                      M06-2X functionals with the 6-31+G(d,p) basis set and
                      implicit solvent were used. Single point calculations at the
                      MP2 level with the same basis set were performed on
                      optimized structures obtained at the M06-2X level. Solvent
                      effects comprehended both polarizable continuum model and
                      solvation model density solvation models. The calculated NMR
                      chemical shifts of 1-propanamide-3-carboxy pyridinium are in
                      agreement with experimental results. The theoretical study
                      favors thermodynamically the formation of the adduct while
                      the calculated activation energies turn out not to be too
                      dissimilar from the ones measured for the alkylation
                      reaction between ACR and 4(p-nitrobenzyl)pyridine},
      cin          = {GRS / IAS-5},
      ddc          = {540},
      cid          = {I:(DE-Juel1)GRS-20100316 / I:(DE-Juel1)IAS-5-20120330},
      pnm          = {899 - ohne Topic (POF2-899)},
      pid          = {G:(DE-HGF)POF2-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000333001100002},
      doi          = {10.1002/qua.24610},
      url          = {https://juser.fz-juelich.de/record/201316},
}