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

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 l...

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Autores principales: Bava, Yanina Belén, Tamone, Luciana Mariel, Juncal, Luciana Celeste, Seng, Samantha, Tobón, Yeny A., Sobanska, Sophie, Picone, Andrea Lorena, Romano, Rosana Mariel
Formato: Articulo
Lenguaje:Inglés
Publicado: 2017
Materias:
Ciencias Exactas
Química
Conformational analysis
Dimers
IR
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/104912
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-104912
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Química
Conformational analysis
Dimers
IR
spellingShingle Ciencias Exactas
Química
Conformational analysis
Dimers
IR
Bava, Yanina Belén
Tamone, Luciana Mariel
Juncal, Luciana Celeste
Seng, Samantha
Tobón, Yeny A.
Sobanska, Sophie
Picone, Andrea Lorena
Romano, Rosana Mariel
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
topic_facet Ciencias Exactas
Química
Conformational analysis
Dimers
IR
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).
format Articulo
Articulo
author Bava, Yanina Belén
Tamone, Luciana Mariel
Juncal, Luciana Celeste
Seng, Samantha
Tobón, Yeny A.
Sobanska, Sophie
Picone, Andrea Lorena
Romano, Rosana Mariel
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_sort Bava, Yanina Belén
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
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
publishDate 2017
url http://sedici.unlp.edu.ar/handle/10915/104912
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