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@ARTICLE{Kilaj:465265,
      author       = {Kilaj, Ardita and Käser, Silvan and Wang, Jia and Stranak,
                      Patrik and Schwilk, Max and Xu, Lei and von Lilienfeld, O.
                      Anatole and Küpper, Jochen and Meuwly, Markus and
                      Willitsch, Stefan},
      title        = {{C}onformational and state-specific effects in reactions of
                      2,3-dibromobutadiene with {C}oulomb-crystallized calcium
                      ions},
      journal      = {Physical chemistry, chemical physics},
      volume       = {25},
      number       = {20},
      issn         = {1463-9076},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {PUBDB-2021-03818, arXiv:2303.11813},
      pages        = {13933 - 13945},
      year         = {2023},
      abstract     = {Recent advances in experimental methodology enabled studies
                      of the quantum-state- and conforma- tional dependence of
                      chemical reactions under precisely controlled conditions in
                      the gas phase. Here, we generated samples of selected gauche
                      and s-trans 2,3-dibromobutadiene (DBB) by electrostatic
                      deflection in a molecular beam and studied their reaction
                      with Coulomb crystals of laser-cooled Ca$^+$ ions in an ion
                      trap. The rate coefficients for the total reaction were
                      found to strongly depend on both the conformation of DBB and
                      the electronic state of Ca$^+$. In the (4p) $^2P_{1/2}$ and
                      (3d) $^2D_{3/2}$ excited states of Ca$^+$, the reaction is
                      capture-limited and faster for the gauche conformer due to
                      long-range ion-dipole interactions. In the (4s) $^2S_{1/2}$
                      ground state of Ca$^+$, the reaction rate for s-trans DBB
                      still conforms with the capture limit, while that for gauche
                      DBB is strongly suppressed. The exper- imental observations
                      were analysed with the help of adiabatic capture theory,
                      ab-initio calculations, and reactive molecular dynamics
                      simulations on a machine-learned full-dimensional potential
                      en- ergy surface of the system. The theory yields
                      near-quantitative agreement for s-trans-DBB, but
                      overestimates the reactivity of the gauche- conformer
                      compared to the experiment. The present study points to the
                      important role of molecular geometry even in strongly
                      reactive exothermic systems and illustrates striking
                      differences in the reactivity of individual conformers in
                      gas-phase ion-molecule reactions.},
      cin          = {FS-CFELCMI / UNI/EXP / UNI/CUI},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-CFELCMI-20150527 /
                      $I:(DE-H253)UNI_EXP-20120731$ /
                      $I:(DE-H253)UNI_CUI-20121230$},
      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)16},
      pubmed       = {37190820},
      UT           = {WOS:000988047600001},
      eprint       = {2303.11813},
      howpublished = {arXiv:2303.11813},
      archivePrefix = {arXiv},
      SLACcitation = {$\%\%CITATION$ = $arXiv:2303.11813;\%\%$},
      doi          = {10.1039/D3CP01416A},
      url          = {https://bib-pubdb1.desy.de/record/465265},
}