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@ARTICLE{Wallace:11775,
      author       = {Wallace, W.E. and Lewandowski, H. and Meier, R.J.},
      title        = {{R}eactive {MALDI} mass spectrometry of saturated
                      hydrocarbons: {A} theoretical study},
      journal      = {International journal of mass spectrometry},
      volume       = {292},
      issn         = {1387-3806},
      address      = {[S.l.]},
      publisher    = {Elsevier Science},
      reportid     = {PreJuSER-11775},
      year         = {2010},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Recently it has been shown that the cobaltocenium cation,
                      prepared by the laser ablation of a CoCp(CO)(2)/fullerene
                      matrix, may react with alkanes and polyethylenes in the gas
                      phase via a dehydrogenation reaction to produce
                      [Co(Cp)(2)(alkadiene)](+) ions without chain scission (W.E.
                      Wallace, Chem. Commun. 2007, 4525-4527). To better
                      understand these experimental observations, density
                      functional calculations were used to obtain the gas phase
                      binding energies and molecular structures of cobaltocenium,
                      Co(Cp)(2)(+), with 1,3-butadiene, 2,4-hexadiene, and
                      2,3-hexadiene. Calculations were conducted for both cis and
                      trans molecular configurations, in both singlet and triplet
                      electronic states, and with a variety of cyclopentadienyl
                      hapticities. For 1,3-butadiene the 18-electron rule would
                      predict a [Co(eta(5)-Cp)(2)(1,3-butadiene)](+), however, the
                      lowest energy structure,
                      [Co(eta(5)-Cp)(2)(1,3-butadiene)](+), has a higher than
                      expected cyclopentadienyl hapticity. In this structure a
                      distance of nearly 0.5 nm between the metal core and the
                      butadiene ligand leads to very little electron sharing. Thus
                      the detected ions are better described as non-covalent
                      ion-molecule complexes. In turn, the lack of orbital overlap
                      leads to a low enthalpy giving the cis-butadiene complex a
                      -13.0 kJ/mol binding energy and the trans-butadiene binding
                      a -3.8 kJ/mol binding energy. These low binding energies
                      lead to low levels of charged alkanes in the reactive ion
                      formation process in agreement with experimental
                      observations. Published by Elsevier B.V.},
      keywords     = {J (WoSType)},
      cin          = {ICG-4},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB793},
      pnm          = {Terrestrische Umwelt},
      pid          = {G:(DE-Juel1)FUEK407},
      shelfmark    = {Physics, Atomic, Molecular $\&$ Chemical / Spectroscopy},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000277854900005},
      doi          = {10.1016/j.ijms.2010.02.012},
      url          = {https://juser.fz-juelich.de/record/11775},
}