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@ARTICLE{Kilaj:607360,
      author       = {Kilaj, Ardita and Wang, Jia and Straňák, Patrik and
                      Schwilk, Max and Rivero, Uxía and Xu, Lei and von
                      Lilienfeld, O. Anatole and Küpper, Jochen and Willitsch,
                      Stefan},
      title        = {{C}onformer-specific polar cycloaddition of
                      dibromobutadiene with trapped propene ions},
      reportid     = {PUBDB-2024-01849, arXiv:2107.13858},
      year         = {2021},
      abstract     = {Diels-Alder cycloadditions are efficient routes for the
                      synthesis of cyclic organic compounds. There has been a
                      long-standing discussion whether these reactions proceed via
                      stepwise or concerted mechanisms. Here, we adopt a new
                      experimental approach to explore the mechanistic details of
                      the model polar cycloaddition of 2,3-dibromo-1,3-butadiene
                      with propene ions by probing its conformational
                      specificities in the entrance channel under single-collision
                      conditions in the gas phase. Combining a conformationally
                      controlled molecular beam with trapped ions, we find that
                      both conformers of the diene, gauche and s-trans, are
                      reactive with capture-limited reaction rates. Aided by
                      quantum-chemical and quantum-capture calculations, this
                      finding is rationalised by a simultaneous competition of
                      concerted and stepwise reaction pathways, revealing an
                      interesting mechanistic borderline case.},
      cin          = {FS-CFEL-CMI / UNI/EXP / UNI/CUI},
      ddc          = {500},
      cid          = {I:(DE-H253)FS-CFEL-CMI-20220405 /
                      $I:(DE-H253)UNI_EXP-20120731$ /
                      $I:(DE-H253)UNI_CUI-20121230$},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / DFG project 390715994 - EXC 2056: CUI: Advanced
                      Imaging of Matter (390715994) / Ex-Net-0002-Phase2-3 -
                      Advanced Imaging of Matter: Structure, Dynamics and Control
                      on the Atomic Scale - AIM $(2018_Ex-Net-0002-Phase2-3)$},
      pid          = {G:(DE-HGF)POF4-631 / G:(GEPRIS)390715994 /
                      $G:(DE-HGF)2018_Ex-Net-0002-Phase2-3$},
      experiment   = {EXP:(DE-H253)CFEL-Exp-20150101},
      typ          = {PUB:(DE-HGF)25},
      eprint       = {2107.13858},
      howpublished = {arXiv:2107.13858},
      archivePrefix = {arXiv},
      SLACcitation = {$\%\%CITATION$ = $arXiv:2107.13858;\%\%$},
      doi          = {10.3204/PUBDB-2024-01849},
      url          = {https://bib-pubdb1.desy.de/record/607360},
}