Počet záznamů: 1

Energetics and rearrangements of the isomeric picoline dications

  1. 1.
    0367632 - UFCH-W 2012 RIV NL eng J - Článek v odborném periodiku
    Ducháčková, L. - Jašík, J. - Žabka, Ján - Ascenzi, D. - Zins, Emilie-Laure - Schröder, Detlef - Price, S.D. - Alcaraz, Ch. - Roithová, J.
    Energetics and rearrangements of the isomeric picoline dications.
    International Journal of Mass Spectrometry. Roč. 308, č. 1 (2011), s. 81-88 ISSN 1387-3806
    Grant CEP: GA ČR GA203/09/1223
    Výzkumný záměr: CEZ:AV0Z40400503; CEZ:AV0Z40550506
    Klíčová slova: collision induced dissociation * dehydrogenation * DFT calculation
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.549, rok: 2011

    The second ionization energy of beta-picoline was determined from photoionization experiments as (2)IE(beta) = (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.
    Trvalý link: http://hdl.handle.net/11104/0202233