Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH3OC(O)CH2S]2
- Autores
- Juncal, Luciana Celeste; Bava, Yanina Belén; Tamone, Luciana Mariel; Seng, Samantha; Tobón, Yeny A.; Sobanska, Sophie; Picone, Andrea Lorena; Romano, Rosana Mariel
- Año de publicación
- 2017
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Dimethyl dithiodiglycolate (DTG), [CH3OC(O)CH2S]2, was synthetized by complete oxidation of methyl thioglycolate (MTG) with I2, and characterized by gas chromatography coupled with electron-impact mass spectrometry. Fifteen stable conformers were found with the B3LYP/6-31 + G* approximation, with calculated populations at ambient temperature higher than 1%. The IR and Raman spectra of liquid DTG were interpreted for the first time, in terms of equilibrium between four conformers. The UV–visible spectra of DTG in solutions of ethanol, isopropanol and acetonitrile present a low-intensity band around 230 nm, interpreted mainly as arising from n → π* transitions localized at the C[dbnd]O groups, according to the prediction of TD-DFT calculations.
Fil: Juncal, Luciana Celeste. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina
Fil: Bava, Yanina Belén. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina
Fil: Tamone, Luciana Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina
Fil: Seng, Samantha. Université de Lille 1 Sciences et Technologies; Francia
Fil: Tobón, Yeny A.. Université de Lille 1 Sciences et Technologies; Francia
Fil: Sobanska, Sophie. Université de Lille 1 Sciences et Technologies; Francia
Fil: Picone, Andrea Lorena. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina
Fil: Romano, Rosana Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina - Materia
-
CONFORMATIONAL ANALYSIS
DFT CALCULATIONS
VIBRATIONAL SPECTROSCOPY - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/48630
Ver los metadatos del registro completo
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oai:ri.conicet.gov.ar:11336/48630 |
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network_name_str |
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spelling |
Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH3OC(O)CH2S]2Juncal, Luciana CelesteBava, Yanina BelénTamone, Luciana MarielSeng, SamanthaTobón, Yeny A.Sobanska, SophiePicone, Andrea LorenaRomano, Rosana MarielCONFORMATIONAL ANALYSISDFT CALCULATIONSVIBRATIONAL SPECTROSCOPYhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Dimethyl dithiodiglycolate (DTG), [CH3OC(O)CH2S]2, was synthetized by complete oxidation of methyl thioglycolate (MTG) with I2, and characterized by gas chromatography coupled with electron-impact mass spectrometry. Fifteen stable conformers were found with the B3LYP/6-31 + G* approximation, with calculated populations at ambient temperature higher than 1%. The IR and Raman spectra of liquid DTG were interpreted for the first time, in terms of equilibrium between four conformers. The UV–visible spectra of DTG in solutions of ethanol, isopropanol and acetonitrile present a low-intensity band around 230 nm, interpreted mainly as arising from n → π* transitions localized at the C[dbnd]O groups, according to the prediction of TD-DFT calculations.Fil: Juncal, Luciana Celeste. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; ArgentinaFil: Bava, Yanina Belén. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; ArgentinaFil: Tamone, Luciana Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; ArgentinaFil: Seng, Samantha. Université de Lille 1 Sciences et Technologies; FranciaFil: Tobón, Yeny A.. Université de Lille 1 Sciences et Technologies; FranciaFil: Sobanska, Sophie. Université de Lille 1 Sciences et Technologies; FranciaFil: Picone, Andrea Lorena. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; ArgentinaFil: Romano, Rosana Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; ArgentinaElsevier Science2017-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/48630Juncal, Luciana Celeste; Bava, Yanina Belén; Tamone, Luciana Mariel; Seng, Samantha; Tobón, Yeny A.; et al.; Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH3OC(O)CH2S]2; Elsevier Science; Journal of Molecular Structure; 1137; 6-2017; 524-5290022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2017.02.058info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286017302041info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:47:45Zoai:ri.conicet.gov.ar:11336/48630instacron: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 09:47:46.242CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH3OC(O)CH2S]2 |
title |
Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH3OC(O)CH2S]2 |
spellingShingle |
Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH3OC(O)CH2S]2 Juncal, Luciana Celeste CONFORMATIONAL ANALYSIS DFT CALCULATIONS VIBRATIONAL SPECTROSCOPY |
title_short |
Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH3OC(O)CH2S]2 |
title_full |
Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH3OC(O)CH2S]2 |
title_fullStr |
Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH3OC(O)CH2S]2 |
title_full_unstemmed |
Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH3OC(O)CH2S]2 |
title_sort |
Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH3OC(O)CH2S]2 |
dc.creator.none.fl_str_mv |
Juncal, Luciana Celeste Bava, Yanina Belén Tamone, Luciana Mariel Seng, Samantha Tobón, Yeny A. Sobanska, Sophie Picone, Andrea Lorena Romano, Rosana Mariel |
author |
Juncal, Luciana Celeste |
author_facet |
Juncal, Luciana Celeste Bava, Yanina Belén Tamone, Luciana Mariel Seng, Samantha Tobón, Yeny A. Sobanska, Sophie Picone, Andrea Lorena Romano, Rosana Mariel |
author_role |
author |
author2 |
Bava, Yanina Belén Tamone, Luciana Mariel Seng, Samantha Tobón, Yeny A. Sobanska, Sophie Picone, Andrea Lorena Romano, Rosana Mariel |
author2_role |
author author author author author author author |
dc.subject.none.fl_str_mv |
CONFORMATIONAL ANALYSIS DFT CALCULATIONS VIBRATIONAL SPECTROSCOPY |
topic |
CONFORMATIONAL ANALYSIS DFT CALCULATIONS VIBRATIONAL SPECTROSCOPY |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
Dimethyl dithiodiglycolate (DTG), [CH3OC(O)CH2S]2, was synthetized by complete oxidation of methyl thioglycolate (MTG) with I2, and characterized by gas chromatography coupled with electron-impact mass spectrometry. Fifteen stable conformers were found with the B3LYP/6-31 + G* approximation, with calculated populations at ambient temperature higher than 1%. The IR and Raman spectra of liquid DTG were interpreted for the first time, in terms of equilibrium between four conformers. The UV–visible spectra of DTG in solutions of ethanol, isopropanol and acetonitrile present a low-intensity band around 230 nm, interpreted mainly as arising from n → π* transitions localized at the C[dbnd]O groups, according to the prediction of TD-DFT calculations. Fil: Juncal, Luciana Celeste. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina Fil: Bava, Yanina Belén. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina Fil: Tamone, Luciana Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina Fil: Seng, Samantha. Université de Lille 1 Sciences et Technologies; Francia Fil: Tobón, Yeny A.. Université de Lille 1 Sciences et Technologies; Francia Fil: Sobanska, Sophie. Université de Lille 1 Sciences et Technologies; Francia Fil: Picone, Andrea Lorena. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina Fil: Romano, Rosana Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica ; Argentina |
description |
Dimethyl dithiodiglycolate (DTG), [CH3OC(O)CH2S]2, was synthetized by complete oxidation of methyl thioglycolate (MTG) with I2, and characterized by gas chromatography coupled with electron-impact mass spectrometry. Fifteen stable conformers were found with the B3LYP/6-31 + G* approximation, with calculated populations at ambient temperature higher than 1%. The IR and Raman spectra of liquid DTG were interpreted for the first time, in terms of equilibrium between four conformers. The UV–visible spectra of DTG in solutions of ethanol, isopropanol and acetonitrile present a low-intensity band around 230 nm, interpreted mainly as arising from n → π* transitions localized at the C[dbnd]O groups, according to the prediction of TD-DFT calculations. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-06 |
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/11336/48630 Juncal, Luciana Celeste; Bava, Yanina Belén; Tamone, Luciana Mariel; Seng, Samantha; Tobón, Yeny A.; et al.; Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH3OC(O)CH2S]2; Elsevier Science; Journal of Molecular Structure; 1137; 6-2017; 524-529 0022-2860 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/48630 |
identifier_str_mv |
Juncal, Luciana Celeste; Bava, Yanina Belén; Tamone, Luciana Mariel; Seng, Samantha; Tobón, Yeny A.; et al.; Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH3OC(O)CH2S]2; Elsevier Science; Journal of Molecular Structure; 1137; 6-2017; 524-529 0022-2860 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.molstruc.2017.02.058 info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286017302041 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf application/pdf application/pdf application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier Science |
publisher.none.fl_str_mv |
Elsevier Science |
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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1842268879788703744 |
score |
13.13397 |