Experimental and theoretical IR study of methyl thioglycolate, CH<sub>3</sub>OC(O)CH<sub>2</sub>SH, in different phases : Evidence of a dimer formation
- Autores
- Bava, Yanina Belén; Tamone, Luciana Mariel; Juncal, Luciana Celeste; 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
- The IR spectrum of methyl thioglycolate (MTG) was studied in three different phases, and interpreted with the aid of DFT calculations. The gas phase IR spectrum was explainable by the presence of the most stable conformer (syn-gauche-(-)gauche) only, while the IR spectrum of the liquid reveals strong intermolecular interactions, coincident with the formation of a dimeric form. The matrix-isolated spectra allow the identification of the second conformer (syn-gauche-gauche), in addition to the most stable form. The MTG dimer was also isolated by increasing the proportion of MTG in the matrix. The theoretical most stable structure of the dimer, which calculated IR spectrum agrees very well with the experimental one, is stabilized by a double interaction of the lone pair of the O atom of each of the C=O groups with the antibonding orbitals σ* (SeH).
Centro de Química Inorgánica - Materia
-
Ciencias Exactas
Química
Conformational analysis
Dimers
IR - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/104912
Ver los metadatos del registro completo
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Experimental and theoretical IR study of methyl thioglycolate, CH<sub>3</sub>OC(O)CH<sub>2</sub>SH, in different phases : Evidence of a dimer formationBava, Yanina BelénTamone, Luciana MarielJuncal, Luciana CelesteSeng, SamanthaTobón, Yeny A.Sobanska, SophiePicone, Andrea LorenaRomano, Rosana MarielCiencias ExactasQuímicaConformational analysisDimersIRThe IR spectrum of methyl thioglycolate (MTG) was studied in three different phases, and interpreted with the aid of DFT calculations. The gas phase IR spectrum was explainable by the presence of the most stable conformer (<i>syn-gauche-(-)gauche</i>) only, while the IR spectrum of the liquid reveals strong intermolecular interactions, coincident with the formation of a dimeric form. The matrix-isolated spectra allow the identification of the second conformer (<i>syn-gauche-gauche</i>), in addition to the most stable form. The MTG dimer was also isolated by increasing the proportion of MTG in the matrix. The theoretical most stable structure of the dimer, which calculated IR spectrum agrees very well with the experimental one, is stabilized by a double interaction of the lone pair of the O atom of each of the C=O groups with the antibonding orbitals σ* (SeH).Centro de Química Inorgánica2017info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf160-165http://sedici.unlp.edu.ar/handle/10915/104912enginfo:eu-repo/semantics/altIdentifier/issn/0022-2860info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2017.03.031info: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:UNLP2025-09-29T11:22:58Zoai:sedici.unlp.edu.ar:10915/104912Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:22:58.844SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
Experimental and theoretical IR study of methyl thioglycolate, CH<sub>3</sub>OC(O)CH<sub>2</sub>SH, in different phases : Evidence of a dimer formation |
| title |
Experimental and theoretical IR study of methyl thioglycolate, CH<sub>3</sub>OC(O)CH<sub>2</sub>SH, in different phases : Evidence of a dimer formation |
| spellingShingle |
Experimental and theoretical IR study of methyl thioglycolate, CH<sub>3</sub>OC(O)CH<sub>2</sub>SH, in different phases : Evidence of a dimer formation Bava, Yanina Belén Ciencias Exactas Química Conformational analysis Dimers IR |
| title_short |
Experimental and theoretical IR study of methyl thioglycolate, CH<sub>3</sub>OC(O)CH<sub>2</sub>SH, in different phases : Evidence of a dimer formation |
| title_full |
Experimental and theoretical IR study of methyl thioglycolate, CH<sub>3</sub>OC(O)CH<sub>2</sub>SH, in different phases : Evidence of a dimer formation |
| title_fullStr |
Experimental and theoretical IR study of methyl thioglycolate, CH<sub>3</sub>OC(O)CH<sub>2</sub>SH, in different phases : Evidence of a dimer formation |
| title_full_unstemmed |
Experimental and theoretical IR study of methyl thioglycolate, CH<sub>3</sub>OC(O)CH<sub>2</sub>SH, in different phases : Evidence of a dimer formation |
| title_sort |
Experimental and theoretical IR study of methyl thioglycolate, CH<sub>3</sub>OC(O)CH<sub>2</sub>SH, in different phases : Evidence of a dimer formation |
| dc.creator.none.fl_str_mv |
Bava, Yanina Belén Tamone, Luciana Mariel Juncal, Luciana Celeste Seng, Samantha Tobón, Yeny A. Sobanska, Sophie Picone, Andrea Lorena Romano, Rosana Mariel |
| author |
Bava, Yanina Belén |
| author_facet |
Bava, Yanina Belén Tamone, Luciana Mariel Juncal, Luciana Celeste Seng, Samantha Tobón, Yeny A. Sobanska, Sophie Picone, Andrea Lorena Romano, Rosana Mariel |
| author_role |
author |
| author2 |
Tamone, Luciana Mariel Juncal, Luciana Celeste 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 |
Ciencias Exactas Química Conformational analysis Dimers IR |
| topic |
Ciencias Exactas Química Conformational analysis Dimers IR |
| dc.description.none.fl_txt_mv |
The IR spectrum of methyl thioglycolate (MTG) was studied in three different phases, and interpreted with the aid of DFT calculations. The gas phase IR spectrum was explainable by the presence of the most stable conformer (<i>syn-gauche-(-)gauche</i>) only, while the IR spectrum of the liquid reveals strong intermolecular interactions, coincident with the formation of a dimeric form. The matrix-isolated spectra allow the identification of the second conformer (<i>syn-gauche-gauche</i>), in addition to the most stable form. The MTG dimer was also isolated by increasing the proportion of MTG in the matrix. The theoretical most stable structure of the dimer, which calculated IR spectrum agrees very well with the experimental one, is stabilized by a double interaction of the lone pair of the O atom of each of the C=O groups with the antibonding orbitals σ* (SeH). Centro de Química Inorgánica |
| description |
The IR spectrum of methyl thioglycolate (MTG) was studied in three different phases, and interpreted with the aid of DFT calculations. The gas phase IR spectrum was explainable by the presence of the most stable conformer (<i>syn-gauche-(-)gauche</i>) only, while the IR spectrum of the liquid reveals strong intermolecular interactions, coincident with the formation of a dimeric form. The matrix-isolated spectra allow the identification of the second conformer (<i>syn-gauche-gauche</i>), in addition to the most stable form. The MTG dimer was also isolated by increasing the proportion of MTG in the matrix. The theoretical most stable structure of the dimer, which calculated IR spectrum agrees very well with the experimental one, is stabilized by a double interaction of the lone pair of the O atom of each of the C=O groups with the antibonding orbitals σ* (SeH). |
| publishDate |
2017 |
| dc.date.none.fl_str_mv |
2017 |
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eng |
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eng |
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