Electronic Properties and Dissociative Photoionization of Thiocyanates : Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH<sub>2</s...

Autores
Rodríguez Pirani, Lucas; Geronés, Mariana; Della Védova, Carlos Omar; Romano, Rosana Mariel; Fantoni, Adolfo Carlos; Cavasso Filho, Reinaldo; Ma, Chunping; Ge, Maofa; Erben, Mauricio Federico
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A combination of photoelectron spectroscopy and synchrotron based photoelectron photoion coincidence (PEPICO) spectra has been applied to investigate the electronic structure and the dissociative ionization of the CH2ClSCN molecule in the valence region. The PES is assigned with the electronic structure calculations at the outer-valence Green’s function and symmetry adapted cluster/configuration interaction (SAC-CI) levels offer an explanation of our experimental results. Upon vacuum ultraviolet irradiation the lowlying radical cation, located at 10.39 eV is formed. The molecular ion is observed in the time-of-flight mass spectra, together with the CH2SCN⁺ and CH2Cl⁺ daughter ions. The total ion yield spectra have been measured in the S 2p and Cl 2p regions and several channels have been determined in dissociative photoionization events for the coreexcited species. Thus, by using time-of-flight mass spectrometry and synchrotron radiation the relative abundances of the ionic fragments and their kinetic energy release values were obtained from both PEPICO and photoelectron photoion photoion coincidence spectra. Possible fragmentation processes are discussed and compared with that found for the related CH3SCN species.
Facultad de Ciencias Exactas
Centro de Química Inorgánica
Instituto de Física La Plata
Laboratorio de Servicios a la Industria y al Sistema Científico
Materia
Ciencias Exactas
Thiocyanates
electronic structure
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/111216
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/111216
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Electronic Properties and Dissociative Photoionization of Thiocyanates : Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH<sub>2</sub>ClSCNRodríguez Pirani, LucasGeronés, MarianaDella Védova, Carlos OmarRomano, Rosana MarielFantoni, Adolfo CarlosCavasso Filho, ReinaldoMa, ChunpingGe, MaofaErben, Mauricio FedericoCiencias ExactasThiocyanateselectronic structureA combination of photoelectron spectroscopy and synchrotron based photoelectron photoion coincidence (PEPICO) spectra has been applied to investigate the electronic structure and the dissociative ionization of the CH<sub>2</sub>ClSCN molecule in the valence region. The PES is assigned with the electronic structure calculations at the outer-valence Green’s function and symmetry adapted cluster/configuration interaction (SAC-CI) levels offer an explanation of our experimental results. Upon vacuum ultraviolet irradiation the lowlying radical cation, located at 10.39 eV is formed. The molecular ion is observed in the time-of-flight mass spectra, together with the CH<sub>2</sub>SCN⁺ and CH<sub>2</sub>Cl⁺ daughter ions. The total ion yield spectra have been measured in the S 2p and Cl 2p regions and several channels have been determined in dissociative photoionization events for the coreexcited species. Thus, by using time-of-flight mass spectrometry and synchrotron radiation the relative abundances of the ionic fragments and their kinetic energy release values were obtained from both PEPICO and photoelectron photoion photoion coincidence spectra. Possible fragmentation processes are discussed and compared with that found for the related CH<sub>3</sub>SCN species.Facultad de Ciencias ExactasCentro de Química InorgánicaInstituto de Física La PlataLaboratorio de Servicios a la Industria y al Sistema Científico2012info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf231-241http://sedici.unlp.edu.ar/handle/10915/111216enginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp208232tinfo:eu-repo/semantics/altIdentifier/issn/1520-5215info:eu-repo/semantics/altIdentifier/doi/10.1021/jp208232tinfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:24:01Zoai:sedici.unlp.edu.ar:10915/111216Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:24:01.904SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Electronic Properties and Dissociative Photoionization of Thiocyanates : Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH<sub>2</sub>ClSCN
title Electronic Properties and Dissociative Photoionization of Thiocyanates : Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH<sub>2</sub>ClSCN
spellingShingle Electronic Properties and Dissociative Photoionization of Thiocyanates : Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH<sub>2</sub>ClSCN
Rodríguez Pirani, Lucas
Ciencias Exactas
Thiocyanates
electronic structure
title_short Electronic Properties and Dissociative Photoionization of Thiocyanates : Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH<sub>2</sub>ClSCN
title_full Electronic Properties and Dissociative Photoionization of Thiocyanates : Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH<sub>2</sub>ClSCN
title_fullStr Electronic Properties and Dissociative Photoionization of Thiocyanates : Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH<sub>2</sub>ClSCN
title_full_unstemmed Electronic Properties and Dissociative Photoionization of Thiocyanates : Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH<sub>2</sub>ClSCN
title_sort Electronic Properties and Dissociative Photoionization of Thiocyanates : Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH<sub>2</sub>ClSCN
dc.creator.none.fl_str_mv Rodríguez Pirani, Lucas
Geronés, Mariana
Della Védova, Carlos Omar
Romano, Rosana Mariel
Fantoni, Adolfo Carlos
Cavasso Filho, Reinaldo
Ma, Chunping
Ge, Maofa
Erben, Mauricio Federico
author Rodríguez Pirani, Lucas
author_facet Rodríguez Pirani, Lucas
Geronés, Mariana
Della Védova, Carlos Omar
Romano, Rosana Mariel
Fantoni, Adolfo Carlos
Cavasso Filho, Reinaldo
Ma, Chunping
Ge, Maofa
Erben, Mauricio Federico
author_role author
author2 Geronés, Mariana
Della Védova, Carlos Omar
Romano, Rosana Mariel
Fantoni, Adolfo Carlos
Cavasso Filho, Reinaldo
Ma, Chunping
Ge, Maofa
Erben, Mauricio Federico
author2_role author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Thiocyanates
electronic structure
topic Ciencias Exactas
Thiocyanates
electronic structure
dc.description.none.fl_txt_mv A combination of photoelectron spectroscopy and synchrotron based photoelectron photoion coincidence (PEPICO) spectra has been applied to investigate the electronic structure and the dissociative ionization of the CH<sub>2</sub>ClSCN molecule in the valence region. The PES is assigned with the electronic structure calculations at the outer-valence Green’s function and symmetry adapted cluster/configuration interaction (SAC-CI) levels offer an explanation of our experimental results. Upon vacuum ultraviolet irradiation the lowlying radical cation, located at 10.39 eV is formed. The molecular ion is observed in the time-of-flight mass spectra, together with the CH<sub>2</sub>SCN⁺ and CH<sub>2</sub>Cl⁺ daughter ions. The total ion yield spectra have been measured in the S 2p and Cl 2p regions and several channels have been determined in dissociative photoionization events for the coreexcited species. Thus, by using time-of-flight mass spectrometry and synchrotron radiation the relative abundances of the ionic fragments and their kinetic energy release values were obtained from both PEPICO and photoelectron photoion photoion coincidence spectra. Possible fragmentation processes are discussed and compared with that found for the related CH<sub>3</sub>SCN species.
Facultad de Ciencias Exactas
Centro de Química Inorgánica
Instituto de Física La Plata
Laboratorio de Servicios a la Industria y al Sistema Científico
description A combination of photoelectron spectroscopy and synchrotron based photoelectron photoion coincidence (PEPICO) spectra has been applied to investigate the electronic structure and the dissociative ionization of the CH<sub>2</sub>ClSCN molecule in the valence region. The PES is assigned with the electronic structure calculations at the outer-valence Green’s function and symmetry adapted cluster/configuration interaction (SAC-CI) levels offer an explanation of our experimental results. Upon vacuum ultraviolet irradiation the lowlying radical cation, located at 10.39 eV is formed. The molecular ion is observed in the time-of-flight mass spectra, together with the CH<sub>2</sub>SCN⁺ and CH<sub>2</sub>Cl⁺ daughter ions. The total ion yield spectra have been measured in the S 2p and Cl 2p regions and several channels have been determined in dissociative photoionization events for the coreexcited species. Thus, by using time-of-flight mass spectrometry and synchrotron radiation the relative abundances of the ionic fragments and their kinetic energy release values were obtained from both PEPICO and photoelectron photoion photoion coincidence spectra. Possible fragmentation processes are discussed and compared with that found for the related CH<sub>3</sub>SCN species.
publishDate 2012
dc.date.none.fl_str_mv 2012
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/111216
url http://sedici.unlp.edu.ar/handle/10915/111216
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/jp208232t
info:eu-repo/semantics/altIdentifier/issn/1520-5215
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp208232t
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
231-241
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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