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Publication Detail
Energetics and rearrangements of the isomeric picoline dications
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Duchackova L, Jasik J, Zabka J, Ascenzi D, Zins EL, Schroder D, Price SD, Alcaraz C, Roithova J
  • Publisher:
    ELSEVIER SCIENCE BV
  • Publication date:
    01/11/2011
  • Pagination:
    81, 88
  • Journal:
    INT J MASS SPECTROM
  • Volume:
    308
  • Issue:
    1
  • Print ISSN:
    1387-3806
  • Language:
    EN
  • Keywords:
    Collision induced dissociation, Dehydrogenation, DFT calculations, Dications, Franck-Condon factors, Photoionization, 2ND IONIZATION ENERGIES, DOUBLY-CHARGED IONS, FRAGMENTATION REACTIONS, COLLISION ENERGIES, ELECTRON-TRANSFER, BENZENE DICATION, GAS-PHASE, DENSITY, BENZOQUINONE, PHOTOIONIZATION
  • Addresses:
    Roithova, J
    Charles Univ Prague
    Dept Organ Chem
    Fac Sci
    Prague
    12843 2
    Czech Republic

    J Heyrovsky Inst Phys Chem
    Prague
    18223 8
    Czech Republic

    CNR
    ISM
    I-00133
    Rome
    Italy

    Univ Paris 06
    Lab Dynam Interact & React
    CNRS
    UPMC,UMR 7075
    F-75252
    Paris
    France

    Synchrotron SOLEIL
    F-91192
    Gif Sur Yvette
    France
Abstract
The second ionization energy of beta-picoline was determined from photoionization experiments as (IE beta)-I-2 = (24.05 +/- 0.1) eV and the threshold for the dehydrogenation of the dication generated by photoionization as AE(-H-2)(beta) = (25.0 +/- 0.2) eV. The second ionization energy is about 0.5 eV lower than values recently determined for alpha- and gamma-picoline, whereas the energies required for dehydrogenation are similar. In order to rationalize the different behavior of dications generated from these isomeric picolines, we have performed a mass spectrometric investigation of the fragmentation patterns of the individual picoline dications and an extensive series of DFT calculations to explain the observed spectra. (C) 2011 Elsevier B.V. All rights reserved.
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