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@ARTICLE{Kilaj:459533,
      author       = {Kilaj, Ardita and Wang, Jia and Stranak, Patrik and
                      Schwilk, Max and Rivero, Uxía and Xu, Lei and Anatole von
                      Lilienfeld, O. and Küpper, Jochen and Willitsch, Stefan},
      title        = {{C}onformer-specific polar cycloaddition of
                      dibromobutadiene with trapped propene ions},
      journal      = {Nature Communications},
      volume       = {12},
      number       = {1},
      issn         = {2041-1723},
      address      = {[London]},
      publisher    = {Nature Publishing Group UK},
      reportid     = {PUBDB-2021-02598, arXiv:2107.13858},
      pages        = {6047},
      year         = {2021},
      abstract     = {There has been a long-standing discussion in the literature
                      whether Diels-Alder cy- cloadditions and their ionic
                      variants, polar cycloadditions, proceed via stepwise or con-
                      certed reaction mechanisms. Here, we adopt a new
                      experimental approach to explore the mechanistic details of
                      these reactions by probing its conformational specificities
                      in the entrance channel using conformationally controlled
                      molecular beams combined with ion-trapping techniques. For
                      the model polar cycloaddition of 2,3-dibromo-1,3-butadiene
                      with propene ions, we found that two conformers of the
                      diene, gauche and s-trans, are reactive with capture-limited
                      reaction rates. Aided by theoretical calculations, this
                      find- ing is rationalised by a simultaneous competition of
                      both concerted and stepwise reaction pathways thus revealing
                      an interesting mechanistic borderline case. The present
                      study illustrates the utility of experiments with controlled
                      molecules under single-collision conditions in the gas phase
                      for unravelling mechanistic details of reactions relevant
                      for synthetic chemistry.},
      cin          = {FS-CFEL-CMI / UNI/CUI / UNI/EXP},
      ddc          = {500},
      cid          = {I:(DE-H253)FS-CFEL-CMI-20220405 /
                      $I:(DE-H253)UNI_CUI-20121230$ /
                      $I:(DE-H253)UNI_EXP-20120731$},
      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)16},
      pubmed       = {34663806},
      UT           = {WOS:000708601800018},
      eprint       = {2107.13858},
      howpublished = {arXiv:2107.13858},
      archivePrefix = {arXiv},
      SLACcitation = {$\%\%CITATION$ = $arXiv:2107.13858;\%\%$},
      doi          = {10.1038/s41467-021-26309-5},
      url          = {https://bib-pubdb1.desy.de/record/459533},
}