Electronic properties of FC(O)SCH2CH3: a combined Helium(I) photoelectron spectroscopy and synchrotron radiation study

The valence electronic properties of S-ethyl flouromethanethioate (S-ethyl fluoromethsanethioate), FC(O)SCH2CH3, were investigated by means of He(I) photoelectron spectroscopy in conjunction with the analysis of the photofragmentation products determined by PEPICO (phtoelectron-photoion- coincidence...

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Autores principales: Rodriguez Pirani, Lucas Sebastian, Erben, Mauricio Federico, Geronés, Mariana, Romano, Rosana Mariel, Cavasso Filho, Reinaldo L., Ma, Chunping, Ge, Maofa, Della Védova, Carlos Omar
Formato: Articulo Preprint
Lenguaje:Inglés
Publicado: 2014
Materias:
Química
S-alquil halo(thioformates)
Photoionization
PEPICO
PEPIPICO
Computational chemistry
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/98687
https://ri.conicet.gov.ar/11336/93256
https://pubs.acs.org/doi/10.1021/jp412564u
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-98687
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
S-alquil halo(thioformates)
Photoionization
PEPICO
PEPIPICO
Computational chemistry
spellingShingle Química
S-alquil halo(thioformates)
Photoionization
PEPICO
PEPIPICO
Computational chemistry
Rodriguez Pirani, Lucas Sebastian
Erben, Mauricio Federico
Geronés, Mariana
Romano, Rosana Mariel
Cavasso Filho, Reinaldo L.
Ma, Chunping
Ge, Maofa
Della Védova, Carlos Omar
Electronic properties of FC(O)SCH2CH3: a combined Helium(I) photoelectron spectroscopy and synchrotron radiation study
topic_facet Química
S-alquil halo(thioformates)
Photoionization
PEPICO
PEPIPICO
Computational chemistry
description The valence electronic properties of S-ethyl flouromethanethioate (S-ethyl fluoromethsanethioate), FC(O)SCH2CH3, were investigated by means of He(I) photoelectron spectroscopy in conjunction with the analysis of the photofragmentation products determined by PEPICO (phtoelectron-photoion- coincidence) by using synchrotron radiation in the 11.1-21.6 eV photon energy range. The first band observed at 10.28 eV in the HeI photoelectron spectrum can be assigned with confidence to the ionization process from the HOMO [n π(S) orbital], which is described as a lone pair formally localized on the sulfur atom, in agreement with quantum chemical calculations using the outer valence Green function method [OVGF/6-311++G (d,p)]. One of the most important fragmentation channels also observed in the valence region corresponds to the decarbonylation process yielding the [M-CO] ·+ ion, which is clearly observed at m/z = 80. Moreover, S 2p and S 2s absorption edges have been examined by measuring the total ion yield spectra in the 160-240 eV region using variable synchrotron radiation. The dynamic of ionic fragmentation following the Auger electronic decay has been evaluated with the help of the PEPIPICO (photoion-photoion-photoelectron- coincidence spectra) technique.
format Articulo
Preprint
author Rodriguez Pirani, Lucas Sebastian
Erben, Mauricio Federico
Geronés, Mariana
Romano, Rosana Mariel
Cavasso Filho, Reinaldo L.
Ma, Chunping
Ge, Maofa
Della Védova, Carlos Omar
author_facet Rodriguez Pirani, Lucas Sebastian
Erben, Mauricio Federico
Geronés, Mariana
Romano, Rosana Mariel
Cavasso Filho, Reinaldo L.
Ma, Chunping
Ge, Maofa
Della Védova, Carlos Omar
author_sort Rodriguez Pirani, Lucas Sebastian
title Electronic properties of FC(O)SCH2CH3: a combined Helium(I) photoelectron spectroscopy and synchrotron radiation study
title_short Electronic properties of FC(O)SCH2CH3: a combined Helium(I) photoelectron spectroscopy and synchrotron radiation study
title_full Electronic properties of FC(O)SCH2CH3: a combined Helium(I) photoelectron spectroscopy and synchrotron radiation study
title_fullStr Electronic properties of FC(O)SCH2CH3: a combined Helium(I) photoelectron spectroscopy and synchrotron radiation study
title_full_unstemmed Electronic properties of FC(O)SCH2CH3: a combined Helium(I) photoelectron spectroscopy and synchrotron radiation study
title_sort electronic properties of fc(o)sch2ch3: a combined helium(i) photoelectron spectroscopy and synchrotron radiation study
publishDate 2014
url http://sedici.unlp.edu.ar/handle/10915/98687
https://ri.conicet.gov.ar/11336/93256
https://pubs.acs.org/doi/10.1021/jp412564u
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