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Energetics and rearrangements of the isomeric picoline dications
- 1.0367632 - ÚFCH JH 2012 RIV NL eng J - Journal Article
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. E-ISSN 1873-2798
R&D Projects: GA ČR GA203/09/1223
Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z40550506
Keywords : collision induced dissociation * dehydrogenation * DFT calculation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.549, year: 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.
Permanent Link: http://hdl.handle.net/11104/0202233
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