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Energetics and rearrangements of the isomeric picoline dications
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SYSNO ASEP 0367632 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Energetics and rearrangements of the isomeric picoline dications Author(s) Ducháčková, L. (CZ)
Jašík, J. (SK)
Žabka, Ján (UFCH-W) RID, ORCID, SAI
Ascenzi, D. (IT)
Zins, Emilie-Laure (UOCHB-X)
Schröder, Detlef (UOCHB-X)
Price, S.D. (GB)
Alcaraz, Ch. (FR)
Roithová, J. (CZ)Source Title International Journal of Mass Spectrometry. - : Elsevier - ISSN 1387-3806
Roč. 308, č. 1 (2011), s. 81-88Number of pages 8 s. Language eng - English Country NL - Netherlands Keywords collision induced dissociation ; dehydrogenation ; DFT calculation Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/09/1223 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40400503 - UFCH-W (2005-2011) AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000295999500011 DOI 10.1016/j.ijms.2011.07.027 Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2012
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