Matrix Isolation Photochemistry at Low Temperatures and Spectroscopic Properties of ã-Butyrothiolactone

Autores
Dugarte Jiménez, Nahir Yerely; Erben, Mauricio Federico; Romano, Rosana Mariel; Ge, Mao-Fa; Li, Yao; Della Védova, Carlos Omar
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The five-membered heterocyclic γ-butyrothiolactone was isolated in a low-temperature, inert Ar matrix, and the UV−visible (200 ≤ λ ≤ 800 nm)-induced photochemistry was studied. On the basis of the IR spectra, the formation of ethylketene (CH3CH2CH═C═O) was identified as the main channel of photodecomposition. The valence electronic structure was investigated by He(I) photoelectron spectroscopy assisted by quantum chemical calculations at the outer valence Green’s function/6-311++G(d,p) level of theory. The first three bands at 9.54, 9.69, and 11.89 eV are assigned to the nS, nO, and πC═O orbitals, respectively, denoting the importance of the −SC(O)− group in the outermost electronic properties. The conventional ring strain energy was determined to be 3.8 kcal mol−1 at the G2MP2 level of calculation within the hyperhomodesmotic model.
Fil: Dugarte Jiménez, Nahir Yerely. 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: 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
Fil: Ge, Mao-Fa. Chinese Academy of Sciences; China
Fil: Li, Yao. Chinese Academy of Sciences; 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
Materia
MOLECULAR STRUCTURE
CHEMICAL CALCULATIONS
APPROXIMATION
MOLECULES
IRRADIATION
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:11336/108267
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/108267
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Matrix Isolation Photochemistry at Low Temperatures and Spectroscopic Properties of ã-ButyrothiolactoneDugarte Jiménez, Nahir YerelyErben, Mauricio FedericoRomano, Rosana MarielGe, Mao-FaLi, YaoDella Védova, Carlos OmarMOLECULAR STRUCTURECHEMICAL CALCULATIONSAPPROXIMATIONMOLECULESIRRADIATIONhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The five-membered heterocyclic γ-butyrothiolactone was isolated in a low-temperature, inert Ar matrix, and the UV−visible (200 ≤ λ ≤ 800 nm)-induced photochemistry was studied. On the basis of the IR spectra, the formation of ethylketene (CH3CH2CH═C═O) was identified as the main channel of photodecomposition. The valence electronic structure was investigated by He(I) photoelectron spectroscopy assisted by quantum chemical calculations at the outer valence Green’s function/6-311++G(d,p) level of theory. The first three bands at 9.54, 9.69, and 11.89 eV are assigned to the nS, nO, and πC═O orbitals, respectively, denoting the importance of the −SC(O)− group in the outermost electronic properties. The conventional ring strain energy was determined to be 3.8 kcal mol−1 at the G2MP2 level of calculation within the hyperhomodesmotic model.Fil: Dugarte Jiménez, Nahir Yerely. 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: 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"; ArgentinaFil: Ge, Mao-Fa. Chinese Academy of Sciences; ChinaFil: Li, Yao. Chinese Academy of Sciences; 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"; ArgentinaAmerican Chemical Society2010-07-18info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/108267Dugarte Jiménez, Nahir Yerely; Erben, Mauricio Federico; Romano, Rosana Mariel; Ge, Mao-Fa; Li, Yao; et al.; Matrix Isolation Photochemistry at Low Temperatures and Spectroscopic Properties of ã-Butyrothiolactone; American Chemical Society; Journal of Physical Chemistry A; 114; 35; 18-7-2010; 9462-94701089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp105767yinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp105767yinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:33:39Zoai:ri.conicet.gov.ar:11336/108267instacron: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 09:33:40.006CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Matrix Isolation Photochemistry at Low Temperatures and Spectroscopic Properties of ã-Butyrothiolactone
title Matrix Isolation Photochemistry at Low Temperatures and Spectroscopic Properties of ã-Butyrothiolactone
spellingShingle Matrix Isolation Photochemistry at Low Temperatures and Spectroscopic Properties of ã-Butyrothiolactone
Dugarte Jiménez, Nahir Yerely
MOLECULAR STRUCTURE
CHEMICAL CALCULATIONS
APPROXIMATION
MOLECULES
IRRADIATION
title_short Matrix Isolation Photochemistry at Low Temperatures and Spectroscopic Properties of ã-Butyrothiolactone
title_full Matrix Isolation Photochemistry at Low Temperatures and Spectroscopic Properties of ã-Butyrothiolactone
title_fullStr Matrix Isolation Photochemistry at Low Temperatures and Spectroscopic Properties of ã-Butyrothiolactone
title_full_unstemmed Matrix Isolation Photochemistry at Low Temperatures and Spectroscopic Properties of ã-Butyrothiolactone
title_sort Matrix Isolation Photochemistry at Low Temperatures and Spectroscopic Properties of ã-Butyrothiolactone
dc.creator.none.fl_str_mv Dugarte Jiménez, Nahir Yerely
Erben, Mauricio Federico
Romano, Rosana Mariel
Ge, Mao-Fa
Li, Yao
Della Védova, Carlos Omar
author Dugarte Jiménez, Nahir Yerely
author_facet Dugarte Jiménez, Nahir Yerely
Erben, Mauricio Federico
Romano, Rosana Mariel
Ge, Mao-Fa
Li, Yao
Della Védova, Carlos Omar
author_role author
author2 Erben, Mauricio Federico
Romano, Rosana Mariel
Ge, Mao-Fa
Li, Yao
Della Védova, Carlos Omar
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv MOLECULAR STRUCTURE
CHEMICAL CALCULATIONS
APPROXIMATION
MOLECULES
IRRADIATION
topic MOLECULAR STRUCTURE
CHEMICAL CALCULATIONS
APPROXIMATION
MOLECULES
IRRADIATION
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 five-membered heterocyclic γ-butyrothiolactone was isolated in a low-temperature, inert Ar matrix, and the UV−visible (200 ≤ λ ≤ 800 nm)-induced photochemistry was studied. On the basis of the IR spectra, the formation of ethylketene (CH3CH2CH═C═O) was identified as the main channel of photodecomposition. The valence electronic structure was investigated by He(I) photoelectron spectroscopy assisted by quantum chemical calculations at the outer valence Green’s function/6-311++G(d,p) level of theory. The first three bands at 9.54, 9.69, and 11.89 eV are assigned to the nS, nO, and πC═O orbitals, respectively, denoting the importance of the −SC(O)− group in the outermost electronic properties. The conventional ring strain energy was determined to be 3.8 kcal mol−1 at the G2MP2 level of calculation within the hyperhomodesmotic model.
Fil: Dugarte Jiménez, Nahir Yerely. 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: 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
Fil: Ge, Mao-Fa. Chinese Academy of Sciences; China
Fil: Li, Yao. Chinese Academy of Sciences; 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
description The five-membered heterocyclic γ-butyrothiolactone was isolated in a low-temperature, inert Ar matrix, and the UV−visible (200 ≤ λ ≤ 800 nm)-induced photochemistry was studied. On the basis of the IR spectra, the formation of ethylketene (CH3CH2CH═C═O) was identified as the main channel of photodecomposition. The valence electronic structure was investigated by He(I) photoelectron spectroscopy assisted by quantum chemical calculations at the outer valence Green’s function/6-311++G(d,p) level of theory. The first three bands at 9.54, 9.69, and 11.89 eV are assigned to the nS, nO, and πC═O orbitals, respectively, denoting the importance of the −SC(O)− group in the outermost electronic properties. The conventional ring strain energy was determined to be 3.8 kcal mol−1 at the G2MP2 level of calculation within the hyperhomodesmotic model.
publishDate 2010
dc.date.none.fl_str_mv 2010-07-18
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/11336/108267
Dugarte Jiménez, Nahir Yerely; Erben, Mauricio Federico; Romano, Rosana Mariel; Ge, Mao-Fa; Li, Yao; et al.; Matrix Isolation Photochemistry at Low Temperatures and Spectroscopic Properties of ã-Butyrothiolactone; American Chemical Society; Journal of Physical Chemistry A; 114; 35; 18-7-2010; 9462-9470
1089-5639
CONICET Digital
CONICET
url http://hdl.handle.net/11336/108267
identifier_str_mv Dugarte Jiménez, Nahir Yerely; Erben, Mauricio Federico; Romano, Rosana Mariel; Ge, Mao-Fa; Li, Yao; et al.; Matrix Isolation Photochemistry at Low Temperatures and Spectroscopic Properties of ã-Butyrothiolactone; American Chemical Society; Journal of Physical Chemistry A; 114; 35; 18-7-2010; 9462-9470
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/jp105767y
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp105767y
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
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 13.070432

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