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Photofragmentation of gas-phase acetic acid and acetamide clusters in the vacuum ultraviolet region

Berholts, Marta; Myllynen, Hanna; Kooser, Kuno; Itälä, Eero; Granroth, Sari; Levola, Helena; Laksman, Joakim LU ; Oghbaiee, Shabnam LU ; Oostenrijk, Bart LU and Nõmmiste, Ergo, et al. (2017) In Journal of Chemical Physics 147(19).
Abstract

Photofragmentation of gas-phase acetamide and acetic acid clusters produced by a supersonic expansion source has been studied using time-of-flight mass spectrometry and the partial ion yield (PIY) technique combined with tunable vacuum-ultraviolet synchrotron radiation. Appearance energies of the clusters and their fragments were experimentally determined from the PIY measurements. The effect of clusterization conditions on the formation and fragmentation of acetic acid clusters was investigated. Ab initio quantum mechanical calculations were performed on both samples' dimers to find their neutral and ionized geometries as well as proton transfer energy barriers leading to the optimal geometries. In the case of the acetamide dimer, the... (More)

Photofragmentation of gas-phase acetamide and acetic acid clusters produced by a supersonic expansion source has been studied using time-of-flight mass spectrometry and the partial ion yield (PIY) technique combined with tunable vacuum-ultraviolet synchrotron radiation. Appearance energies of the clusters and their fragments were experimentally determined from the PIY measurements. The effect of clusterization conditions on the formation and fragmentation of acetic acid clusters was investigated. Ab initio quantum mechanical calculations were performed on both samples' dimers to find their neutral and ionized geometries as well as proton transfer energy barriers leading to the optimal geometries. In the case of the acetamide dimer, the reaction resulting in the production of ammoniated acetamide was probed, and the geometry of the obtained ion was calculated.

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publication status
published
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Journal of Chemical Physics
volume
147
issue
19
publisher
American Institute of Physics
external identifiers
  • scopus:85034260955
  • wos:000415704700012
ISSN
0021-9606
DOI
10.1063/1.4999686
language
English
LU publication?
yes
id
4a6ffdfb-50c7-433c-9f36-c0a9686b8a9f
date added to LUP
2017-12-08 07:40:49
date last changed
2018-01-16 13:27:11
@article{4a6ffdfb-50c7-433c-9f36-c0a9686b8a9f,
  abstract     = {<p>Photofragmentation of gas-phase acetamide and acetic acid clusters produced by a supersonic expansion source has been studied using time-of-flight mass spectrometry and the partial ion yield (PIY) technique combined with tunable vacuum-ultraviolet synchrotron radiation. Appearance energies of the clusters and their fragments were experimentally determined from the PIY measurements. The effect of clusterization conditions on the formation and fragmentation of acetic acid clusters was investigated. Ab initio quantum mechanical calculations were performed on both samples' dimers to find their neutral and ionized geometries as well as proton transfer energy barriers leading to the optimal geometries. In the case of the acetamide dimer, the reaction resulting in the production of ammoniated acetamide was probed, and the geometry of the obtained ion was calculated.</p>},
  articleno    = {194302},
  author       = {Berholts, Marta and Myllynen, Hanna and Kooser, Kuno and Itälä, Eero and Granroth, Sari and Levola, Helena and Laksman, Joakim and Oghbaiee, Shabnam and Oostenrijk, Bart and Nõmmiste, Ergo and Kukk, Edwin},
  issn         = {0021-9606},
  language     = {eng},
  month        = {11},
  number       = {19},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Photofragmentation of gas-phase acetic acid and acetamide clusters in the vacuum ultraviolet region},
  url          = {http://dx.doi.org/10.1063/1.4999686},
  volume       = {147},
  year         = {2017},
}