Electronic properties and photofragmentation mechanisms of pyrosulfuryl chloride, ClSO2OSO2Cl

Autores
Moreno Betancourt, Angelica; Bava, Yanina Belén; Erben, Mauricio Federico; Cavasso Filho, Reinaldo L.; Tong, Shengrui; Ge, Maofa; Della Védova, Carlos Omar; Romano, Rosana Mariel
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The first ionization potential of ClSO2OSO2Cl, was determined by photoelectron spectroscopy at 12.25 eV. The photoelectron spectrum was interpreted, with the aid of DFT calculations, as composed by twelve ionizations of non-bonding electrons localized on the oxygen and chlorine atoms. Several resonant transitions of inner electrons to LUMOs were detected in the Total Ion Yield spectra taken with tuneable synchrotron radiation. Photofragmentation mechanisms of pyrosulfuryl chloride after single and double ionization were studied by means of coincidence techniques (PEPICO, Photoelectron-Photoion-Coincidence and PEPIPICO, Photoelectron-Photoion-Photoion-Coincidence). The main fragmentation mechanism in the valence energy region leads to the formation of ClSO2OSO2+ fragment and a chlorine radical. Other fragments, like ClSO2+, SO2+, ClO+ (arising from an atomic rearrangement) and SO3+ were observed to appear as the energy of the synchrotron light increases. The fragmentation channels after double ionization processes were inferred from the comparison of the shapes and experimental slopes of the coincidence islands for two ionic fragments originating from the same molecule in the PEPIPICO spectra, with the theoretical slopes calculated by the Eland?s formalism. The mechanisms were independent of the incident radiation energy, revealing the lack of site-specific processes. All mechanisms were proposed to start from the rupture of either Cl−S or O−S single bonds for a species which comprises and originates a number of relevant environmental and atmospheric processes and photoevolutions.
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: Bava, Yanina Belén. 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: 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
Coincidence Techniques
Ionization Potentials
Photochemistry
Radicals
Synchrotron
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:11336/48498
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/48498
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Electronic properties and photofragmentation mechanisms of pyrosulfuryl chloride, ClSO2OSO2ClMoreno Betancourt, AngelicaBava, Yanina BelénErben, Mauricio FedericoCavasso Filho, Reinaldo L.Tong, ShengruiGe, MaofaDella Védova, Carlos OmarRomano, Rosana MarielCoincidence TechniquesIonization PotentialsPhotochemistryRadicalsSynchrotronhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The first ionization potential of ClSO2OSO2Cl, was determined by photoelectron spectroscopy at 12.25 eV. The photoelectron spectrum was interpreted, with the aid of DFT calculations, as composed by twelve ionizations of non-bonding electrons localized on the oxygen and chlorine atoms. Several resonant transitions of inner electrons to LUMOs were detected in the Total Ion Yield spectra taken with tuneable synchrotron radiation. Photofragmentation mechanisms of pyrosulfuryl chloride after single and double ionization were studied by means of coincidence techniques (PEPICO, Photoelectron-Photoion-Coincidence and PEPIPICO, Photoelectron-Photoion-Photoion-Coincidence). The main fragmentation mechanism in the valence energy region leads to the formation of ClSO2OSO2+ fragment and a chlorine radical. Other fragments, like ClSO2+, SO2+, ClO+ (arising from an atomic rearrangement) and SO3+ were observed to appear as the energy of the synchrotron light increases. The fragmentation channels after double ionization processes were inferred from the comparison of the shapes and experimental slopes of the coincidence islands for two ionic fragments originating from the same molecule in the PEPIPICO spectra, with the theoretical slopes calculated by the Eland?s formalism. The mechanisms were independent of the incident radiation energy, revealing the lack of site-specific processes. All mechanisms were proposed to start from the rupture of either Cl−S or O−S single bonds for a species which comprises and originates a number of relevant environmental and atmospheric processes and photoevolutions.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: Bava, Yanina Belén. 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: 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"; ArgentinaElsevier Science Sa2016-06info: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/11336/48498Moreno Betancourt, Angelica; Bava, Yanina Belén; Erben, Mauricio Federico; Cavasso Filho, Reinaldo L.; Tong, Shengrui; et al.; Electronic properties and photofragmentation mechanisms of pyrosulfuryl chloride, ClSO2OSO2Cl; Elsevier Science Sa; Journal of Photochemistry and Photobiology A: Chemistry; 324; 6-2016; 184-1911010-6030CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.jphotochem.2016.03.019info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1010603016301162info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:42:47Zoai:ri.conicet.gov.ar:11336/48498instacron: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:34982025-09-29 09:42:47.652CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic properties and photofragmentation mechanisms of pyrosulfuryl chloride, ClSO2OSO2Cl
title Electronic properties and photofragmentation mechanisms of pyrosulfuryl chloride, ClSO2OSO2Cl
spellingShingle Electronic properties and photofragmentation mechanisms of pyrosulfuryl chloride, ClSO2OSO2Cl
Moreno Betancourt, Angelica
Coincidence Techniques
Ionization Potentials
Photochemistry
Radicals
Synchrotron
title_short Electronic properties and photofragmentation mechanisms of pyrosulfuryl chloride, ClSO2OSO2Cl
title_full Electronic properties and photofragmentation mechanisms of pyrosulfuryl chloride, ClSO2OSO2Cl
title_fullStr Electronic properties and photofragmentation mechanisms of pyrosulfuryl chloride, ClSO2OSO2Cl
title_full_unstemmed Electronic properties and photofragmentation mechanisms of pyrosulfuryl chloride, ClSO2OSO2Cl
title_sort Electronic properties and photofragmentation mechanisms of pyrosulfuryl chloride, ClSO2OSO2Cl
dc.creator.none.fl_str_mv Moreno Betancourt, Angelica
Bava, Yanina Belén
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
Bava, Yanina Belén
Erben, Mauricio Federico
Cavasso Filho, Reinaldo L.
Tong, Shengrui
Ge, Maofa
Della Védova, Carlos Omar
Romano, Rosana Mariel
author_role author
author2 Bava, Yanina Belén
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 Coincidence Techniques
Ionization Potentials
Photochemistry
Radicals
Synchrotron
topic Coincidence Techniques
Ionization Potentials
Photochemistry
Radicals
Synchrotron
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 first ionization potential of ClSO2OSO2Cl, was determined by photoelectron spectroscopy at 12.25 eV. The photoelectron spectrum was interpreted, with the aid of DFT calculations, as composed by twelve ionizations of non-bonding electrons localized on the oxygen and chlorine atoms. Several resonant transitions of inner electrons to LUMOs were detected in the Total Ion Yield spectra taken with tuneable synchrotron radiation. Photofragmentation mechanisms of pyrosulfuryl chloride after single and double ionization were studied by means of coincidence techniques (PEPICO, Photoelectron-Photoion-Coincidence and PEPIPICO, Photoelectron-Photoion-Photoion-Coincidence). The main fragmentation mechanism in the valence energy region leads to the formation of ClSO2OSO2+ fragment and a chlorine radical. Other fragments, like ClSO2+, SO2+, ClO+ (arising from an atomic rearrangement) and SO3+ were observed to appear as the energy of the synchrotron light increases. The fragmentation channels after double ionization processes were inferred from the comparison of the shapes and experimental slopes of the coincidence islands for two ionic fragments originating from the same molecule in the PEPIPICO spectra, with the theoretical slopes calculated by the Eland?s formalism. The mechanisms were independent of the incident radiation energy, revealing the lack of site-specific processes. All mechanisms were proposed to start from the rupture of either Cl−S or O−S single bonds for a species which comprises and originates a number of relevant environmental and atmospheric processes and photoevolutions.
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: Bava, Yanina Belén. 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: 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 first ionization potential of ClSO2OSO2Cl, was determined by photoelectron spectroscopy at 12.25 eV. The photoelectron spectrum was interpreted, with the aid of DFT calculations, as composed by twelve ionizations of non-bonding electrons localized on the oxygen and chlorine atoms. Several resonant transitions of inner electrons to LUMOs were detected in the Total Ion Yield spectra taken with tuneable synchrotron radiation. Photofragmentation mechanisms of pyrosulfuryl chloride after single and double ionization were studied by means of coincidence techniques (PEPICO, Photoelectron-Photoion-Coincidence and PEPIPICO, Photoelectron-Photoion-Photoion-Coincidence). The main fragmentation mechanism in the valence energy region leads to the formation of ClSO2OSO2+ fragment and a chlorine radical. Other fragments, like ClSO2+, SO2+, ClO+ (arising from an atomic rearrangement) and SO3+ were observed to appear as the energy of the synchrotron light increases. The fragmentation channels after double ionization processes were inferred from the comparison of the shapes and experimental slopes of the coincidence islands for two ionic fragments originating from the same molecule in the PEPIPICO spectra, with the theoretical slopes calculated by the Eland?s formalism. The mechanisms were independent of the incident radiation energy, revealing the lack of site-specific processes. All mechanisms were proposed to start from the rupture of either Cl−S or O−S single bonds for a species which comprises and originates a number of relevant environmental and atmospheric processes and photoevolutions.
publishDate 2016
dc.date.none.fl_str_mv 2016-06
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/11336/48498
Moreno Betancourt, Angelica; Bava, Yanina Belén; Erben, Mauricio Federico; Cavasso Filho, Reinaldo L.; Tong, Shengrui; et al.; Electronic properties and photofragmentation mechanisms of pyrosulfuryl chloride, ClSO2OSO2Cl; Elsevier Science Sa; Journal of Photochemistry and Photobiology A: Chemistry; 324; 6-2016; 184-191
1010-6030
CONICET Digital
CONICET
url http://hdl.handle.net/11336/48498
identifier_str_mv Moreno Betancourt, Angelica; Bava, Yanina Belén; Erben, Mauricio Federico; Cavasso Filho, Reinaldo L.; Tong, Shengrui; et al.; Electronic properties and photofragmentation mechanisms of pyrosulfuryl chloride, ClSO2OSO2Cl; Elsevier Science Sa; Journal of Photochemistry and Photobiology A: Chemistry; 324; 6-2016; 184-191
1010-6030
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jphotochem.2016.03.019
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1010603016301162
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 Elsevier Science Sa
publisher.none.fl_str_mv Elsevier Science Sa
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 13.070432

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