Spectrometric Studies and Semi-Empirical Calculations of Some Thiomorpholides

Mass spectra of selected thiomorpholides have been analysed and specific fragmentation assignments have been done to characterised and weigh co-existing keto and enol tautomers. The predictive value of this methodology in regard to keto-enol equilibria occurring in gas phase is not only supported by...

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Autores principales: Allegretti, Patricia Ercilia, Ruiz, Danila Luján, Castro, Eduardo Alberto, Furlong, Jorge Javier Pedro
Formato: Articulo
Lenguaje:Inglés
Publicado: 2009
Materias:
Química
Física
Tautomerization
Thiomorpholides
Mass spectrometry
Theoretical calculations
AM1 semi-empirical molecular orbital method
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/128040
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-128040
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Física
Tautomerization
Thiomorpholides
Mass spectrometry
Theoretical calculations
AM1 semi-empirical molecular orbital method
spellingShingle Química
Física
Tautomerization
Thiomorpholides
Mass spectrometry
Theoretical calculations
AM1 semi-empirical molecular orbital method
Allegretti, Patricia Ercilia
Ruiz, Danila Luján
Castro, Eduardo Alberto
Furlong, Jorge Javier Pedro
Spectrometric Studies and Semi-Empirical Calculations of Some Thiomorpholides
topic_facet Química
Física
Tautomerization
Thiomorpholides
Mass spectrometry
Theoretical calculations
AM1 semi-empirical molecular orbital method
description Mass spectra of selected thiomorpholides have been analysed and specific fragmentation assignments have been done to characterised and weigh co-existing keto and enol tautomers. The predictive value of this methodology in regard to keto-enol equilibria occurring in gas phase is not only supported by the influence of substitution nature and size of these but also by the good correlation found between the selected fragments abundances ratio, semi-empirical calcula- tion (AM1) of the corresponding heats of tautomerization and nuclear magnetic resonance data. The results show that the thioketo-thioenol equilibrium can be studied by mass spectrometry where ionization in the ion source has a negligible ef- fect on the position of that equilibrium and by GC/MS where solvent separation in the analytical column seems to pre- clude shifts from the equilibrium reached at the injection port of the gas chromatograph.
format Articulo
Articulo
author Allegretti, Patricia Ercilia
Ruiz, Danila Luján
Castro, Eduardo Alberto
Furlong, Jorge Javier Pedro
author_facet Allegretti, Patricia Ercilia
Ruiz, Danila Luján
Castro, Eduardo Alberto
Furlong, Jorge Javier Pedro
author_sort Allegretti, Patricia Ercilia
title Spectrometric Studies and Semi-Empirical Calculations of Some Thiomorpholides
title_short Spectrometric Studies and Semi-Empirical Calculations of Some Thiomorpholides
title_full Spectrometric Studies and Semi-Empirical Calculations of Some Thiomorpholides
title_fullStr Spectrometric Studies and Semi-Empirical Calculations of Some Thiomorpholides
title_full_unstemmed Spectrometric Studies and Semi-Empirical Calculations of Some Thiomorpholides
title_sort spectrometric studies and semi-empirical calculations of some thiomorpholides
publishDate 2009
url http://sedici.unlp.edu.ar/handle/10915/128040
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