Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization study

Autores
Moreno Betancourt, Angelica; Flores Antognini, Andrea; Erben, Mauricio Federico; Cavasso Filho, Reinaldo L.; Tong, Shengrui; Ge, Maofa; Della Védova, Carlos Omar; Romano, Rosana Mariel
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The electronic properties of fluorosulfonyl isocyanate, FSO2NCO, were investigated by means of photoelectron spectroscopy and synchrotron based techniques. The first ionization potential occurs at 12.3 eV and was attributed to the ejection of electrons formally located at the π NCO molecular orbital (MO), with a contribution from nonbonding orbitals at the oxygen atoms of the SO2 group. The proposed interpretation of the photoelectron spectrum is consistent with related molecules reported previously and also with the prediction of OVGF (outer valence green function) and P3 (partial third order) calculations. The energy of the inner- and core-shell electrons was determined using X-ray absorption, measuring the total ion yield spectra, and the resonances before each ionization threshold were interpreted in terms of transitions to vacant molecular orbitals. The ionic fragmentation mechanisms in the valence energy region were studied using time-of-flight mass spectrometry as a function of the energy of the incident radiation. At 13 eV the M+ was the only ion detected in the photoion-photoelectron-coincidence spectrum, while the FSO2+ fragment, formed through the breaking of the S-N single bond, appears as the most intense fragment for energies higher than 15 eV. The photoion-photoion-photoelectron-coincidence spectra, taken at the inner- and core-levels energy regions, revealed several different fragmentation pathways, being the most important ones secondary decay after deferred charge separation mechanisms leading to the formation of the O +/S+ and C+/O+ pairs.
Fil: Moreno Betancourt, Angelica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Flores Antognini, Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Cavasso Filho, Reinaldo L.. Universidade Federal do ABC; Brasil
Fil: Tong, Shengrui. Chinese Academy of Sciences; República de China
Fil: Ge, Maofa. Chinese Academy of Sciences; República de China
Fil: Della Védova, Carlos Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Romano, Rosana Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Materia
Synchrotron Radiation
Isocyanates
Photoelectron Spectroscopy
Photoionization
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/84143
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/84143
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization studyMoreno Betancourt, AngelicaFlores Antognini, AndreaErben, Mauricio FedericoCavasso Filho, Reinaldo L.Tong, ShengruiGe, MaofaDella Védova, Carlos OmarRomano, Rosana MarielSynchrotron RadiationIsocyanatesPhotoelectron SpectroscopyPhotoionizationhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The electronic properties of fluorosulfonyl isocyanate, FSO2NCO, were investigated by means of photoelectron spectroscopy and synchrotron based techniques. The first ionization potential occurs at 12.3 eV and was attributed to the ejection of electrons formally located at the π NCO molecular orbital (MO), with a contribution from nonbonding orbitals at the oxygen atoms of the SO2 group. The proposed interpretation of the photoelectron spectrum is consistent with related molecules reported previously and also with the prediction of OVGF (outer valence green function) and P3 (partial third order) calculations. The energy of the inner- and core-shell electrons was determined using X-ray absorption, measuring the total ion yield spectra, and the resonances before each ionization threshold were interpreted in terms of transitions to vacant molecular orbitals. The ionic fragmentation mechanisms in the valence energy region were studied using time-of-flight mass spectrometry as a function of the energy of the incident radiation. At 13 eV the M+ was the only ion detected in the photoion-photoelectron-coincidence spectrum, while the FSO2+ fragment, formed through the breaking of the S-N single bond, appears as the most intense fragment for energies higher than 15 eV. The photoion-photoion-photoelectron-coincidence spectra, taken at the inner- and core-levels energy regions, revealed several different fragmentation pathways, being the most important ones secondary decay after deferred charge separation mechanisms leading to the formation of the O +/S+ and C+/O+ pairs.Fil: Moreno Betancourt, Angelica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Flores Antognini, Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Cavasso Filho, Reinaldo L.. Universidade Federal do ABC; BrasilFil: Tong, Shengrui. Chinese Academy of Sciences; República de ChinaFil: Ge, Maofa. Chinese Academy of Sciences; República de ChinaFil: Della Védova, Carlos Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Romano, Rosana Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaAmerican Chemical Society2013-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/84143Moreno Betancourt, Angelica; Flores Antognini, Andrea; Erben, Mauricio Federico; Cavasso Filho, Reinaldo L.; Tong, Shengrui; et al.; Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization study; American Chemical Society; Journal of Physical Chemistry A; 117; 38; 9-2013; 9179-91881089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp407043cinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp407043cinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:51:01Zoai:ri.conicet.gov.ar:11336/84143instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:51:01.999CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization study
title Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization study
spellingShingle Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization study
Moreno Betancourt, Angelica
Synchrotron Radiation
Isocyanates
Photoelectron Spectroscopy
Photoionization
title_short Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization study
title_full Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization study
title_fullStr Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization study
title_full_unstemmed Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization study
title_sort Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization study
dc.creator.none.fl_str_mv Moreno Betancourt, Angelica
Flores Antognini, Andrea
Erben, Mauricio Federico
Cavasso Filho, Reinaldo L.
Tong, Shengrui
Ge, Maofa
Della Védova, Carlos Omar
Romano, Rosana Mariel
author Moreno Betancourt, Angelica
author_facet Moreno Betancourt, Angelica
Flores Antognini, Andrea
Erben, Mauricio Federico
Cavasso Filho, Reinaldo L.
Tong, Shengrui
Ge, Maofa
Della Védova, Carlos Omar
Romano, Rosana Mariel
author_role author
author2 Flores Antognini, Andrea
Erben, Mauricio Federico
Cavasso Filho, Reinaldo L.
Tong, Shengrui
Ge, Maofa
Della Védova, Carlos Omar
Romano, Rosana Mariel
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Synchrotron Radiation
Isocyanates
Photoelectron Spectroscopy
Photoionization
topic Synchrotron Radiation
Isocyanates
Photoelectron Spectroscopy
Photoionization
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The electronic properties of fluorosulfonyl isocyanate, FSO2NCO, were investigated by means of photoelectron spectroscopy and synchrotron based techniques. The first ionization potential occurs at 12.3 eV and was attributed to the ejection of electrons formally located at the π NCO molecular orbital (MO), with a contribution from nonbonding orbitals at the oxygen atoms of the SO2 group. The proposed interpretation of the photoelectron spectrum is consistent with related molecules reported previously and also with the prediction of OVGF (outer valence green function) and P3 (partial third order) calculations. The energy of the inner- and core-shell electrons was determined using X-ray absorption, measuring the total ion yield spectra, and the resonances before each ionization threshold were interpreted in terms of transitions to vacant molecular orbitals. The ionic fragmentation mechanisms in the valence energy region were studied using time-of-flight mass spectrometry as a function of the energy of the incident radiation. At 13 eV the M+ was the only ion detected in the photoion-photoelectron-coincidence spectrum, while the FSO2+ fragment, formed through the breaking of the S-N single bond, appears as the most intense fragment for energies higher than 15 eV. The photoion-photoion-photoelectron-coincidence spectra, taken at the inner- and core-levels energy regions, revealed several different fragmentation pathways, being the most important ones secondary decay after deferred charge separation mechanisms leading to the formation of the O +/S+ and C+/O+ pairs.
Fil: Moreno Betancourt, Angelica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Flores Antognini, Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Cavasso Filho, Reinaldo L.. Universidade Federal do ABC; Brasil
Fil: Tong, Shengrui. Chinese Academy of Sciences; República de China
Fil: Ge, Maofa. Chinese Academy of Sciences; República de China
Fil: Della Védova, Carlos Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Romano, Rosana Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
description The electronic properties of fluorosulfonyl isocyanate, FSO2NCO, were investigated by means of photoelectron spectroscopy and synchrotron based techniques. The first ionization potential occurs at 12.3 eV and was attributed to the ejection of electrons formally located at the π NCO molecular orbital (MO), with a contribution from nonbonding orbitals at the oxygen atoms of the SO2 group. The proposed interpretation of the photoelectron spectrum is consistent with related molecules reported previously and also with the prediction of OVGF (outer valence green function) and P3 (partial third order) calculations. The energy of the inner- and core-shell electrons was determined using X-ray absorption, measuring the total ion yield spectra, and the resonances before each ionization threshold were interpreted in terms of transitions to vacant molecular orbitals. The ionic fragmentation mechanisms in the valence energy region were studied using time-of-flight mass spectrometry as a function of the energy of the incident radiation. At 13 eV the M+ was the only ion detected in the photoion-photoelectron-coincidence spectrum, while the FSO2+ fragment, formed through the breaking of the S-N single bond, appears as the most intense fragment for energies higher than 15 eV. The photoion-photoion-photoelectron-coincidence spectra, taken at the inner- and core-levels energy regions, revealed several different fragmentation pathways, being the most important ones secondary decay after deferred charge separation mechanisms leading to the formation of the O +/S+ and C+/O+ pairs.
publishDate 2013
dc.date.none.fl_str_mv 2013-09
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/84143
Moreno Betancourt, Angelica; Flores Antognini, Andrea; Erben, Mauricio Federico; Cavasso Filho, Reinaldo L.; Tong, Shengrui; et al.; Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization study; American Chemical Society; Journal of Physical Chemistry A; 117; 38; 9-2013; 9179-9188
1089-5639
CONICET Digital
CONICET
url http://hdl.handle.net/11336/84143
identifier_str_mv Moreno Betancourt, Angelica; Flores Antognini, Andrea; Erben, Mauricio Federico; Cavasso Filho, Reinaldo L.; Tong, Shengrui; et al.; Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: A photoelectron spectroscopy and synchrotron photoionization study; American Chemical Society; Journal of Physical Chemistry A; 117; 38; 9-2013; 9179-9188
1089-5639
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp407043c
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp407043c
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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