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Photofragmentation of Serine Following C 1s Core Ionization-Comparison with Cysteine
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2016 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 120, no 28, 5419-5426 p.Article in journal (Refereed) Published
Abstract [en]

Photofragmentation pathways of doubly ionized serine molecules are investigated and compared with those of cysteine. The main motivation for the study is to investigate if an atomic substitution within the same group of elements, namely, replacing sulfur (in cysteine) with oxygen (in serine), causes a major change in the C 1s core ionization induced dissociation pattern in the molecules of an otherwise identical structure. The results show that in serine there is a single completely dominant fragmentation channel producing the (CNH2-4+, COH1-3+) pairs, whereas in cysteine there are also many other fragmentation channels. The employed experimental method was the photoelectron-photoion-photoion coincidence (PEPIPICO) technique combined with synchrotron radiation tuned to ionize desired core levels. Molecular dynamics calculations were also carried out in order to extract information on the fragmentation and the neutral final fragments.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016. Vol. 120, no 28, 5419-5426 p.
Keyword [en]
Molecular-Orbital Methods, Gaussian-Type Basis, Mass-Spectrometry, Dissociative Photoionization, Organic-Molecules, Fragmentation, Coincidence, Energies, Dynamics, Uracil
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:kth:diva-191750DOI: 10.1021/acs.jpca.6b02554ISI: 000380590800001PubMedID: 27339556ScopusID: 2-s2.0-84979544775OAI: oai:DiVA.org:kth-191750DiVA: diva2:958146
Funder
Swedish Research Council
Note

QC 20160906

Available from: 2016-09-06 Created: 2016-09-02 Last updated: 2016-09-06Bibliographically approved

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Rachlew, Elisabeth
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