Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH3OC(O)CH2S]2

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 spectr...

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Detalles Bibliográficos
Autores principales:	Juncal, Luciana Celeste, Bava, Yanina Belén, Tamone, Luciana Mariel, Seng, Samantha, Tobón, Yeny A., Sobanska, Sophie, Picone, Andrea Lorena, Romano, Rosana Mariel
Formato:	Articulo Preprint
Lenguaje:	Inglés
Publicado:	2017
Materias:	Química Conformational analysis Dft calculations Vibrational spectroscopy
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/104283 http://hdl.handle.net/11336/48630
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-104283
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Química Conformational analysis Dft calculations Vibrational spectroscopy
spellingShingle	Química Conformational analysis Dft calculations Vibrational spectroscopy Juncal, Luciana Celeste Bava, Yanina Belén Tamone, Luciana Mariel Seng, Samantha Tobón, Yeny A. Sobanska, Sophie Picone, Andrea Lorena Romano, Rosana Mariel Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH<sub>3</sub>OC(O)CH<sub>2</sub>S]<sub>2</sub>
topic_facet	Química Conformational analysis Dft calculations Vibrational spectroscopy
description	Dimethyl dithiodiglycolate (DTG), [CH<sub>3</sub>OC(O)CH<sub>2</sub>S]<sub>2</sub>, was synthetized by complete oxidation of methyl thioglycolate (MTG) with I<sub>2</sub>, 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.
format	Articulo Preprint
author	Juncal, Luciana Celeste Bava, Yanina Belén Tamone, Luciana Mariel Seng, Samantha Tobón, Yeny A. Sobanska, Sophie Picone, Andrea Lorena Romano, Rosana Mariel
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_sort	Juncal, Luciana Celeste
title	Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH<sub>3</sub>OC(O)CH<sub>2</sub>S]<sub>2</sub>
title_short	Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH<sub>3</sub>OC(O)CH<sub>2</sub>S]<sub>2</sub>
title_full	Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH<sub>3</sub>OC(O)CH<sub>2</sub>S]<sub>2</sub>
title_fullStr	Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH<sub>3</sub>OC(O)CH<sub>2</sub>S]<sub>2</sub>
title_full_unstemmed	Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH<sub>3</sub>OC(O)CH<sub>2</sub>S]<sub>2</sub>
title_sort	experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [ch<sub>3</sub>oc(o)ch<sub>2</sub>s]<sub>2</sub>
publishDate	2017
url	http://sedici.unlp.edu.ar/handle/10915/104283 http://hdl.handle.net/11336/48630
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Experimental and theoretical investigation on conformational and spectroscopic properties of dimethyl dithiodiglycolate, [CH<sub>3</sub>OC(O)CH<sub>2</sub>S]<sub>2</sub>

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