Enol and enethiol occurrence for some ketones and thioketones : Mass spectrometry and theoretical calculations

Autores
Allegretti, Patricia Ercilia; Schiavoni, María de las Mercedes; Cortizo, María Susana; Castro, Eduardo A.; Furlong, Jorge Javier Pedro
Año de publicación
2004
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The mass spectra of ketones can provide valuable information with regards to keto-enol equilibria occurring in the gas phase. Mass spectra of selected ketones and thioketones have been analysed and specific fragmentation assignments have been done to characterised and weigh co-existing keto and enol tautomers. Thioketones are of particular interest due to their tendency to shift the tautomeric equilibrium towards the enethiol form. The predictive value of this methodology is not only supported by the influence of these compound's nature and size of the substituent on these equilibria but also by the good correlation found between the selected fragments abundances ratio and semi-empirical calculation (AM1) of the corresponding heats of tautomerization.
Facultad de Ciencias Exactas
Materia
Ciencias Exactas
Química
ketone
ketones
thiol derivative
mass spectrometry
equilibrium constant
tautomerism
theoretical calculations
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/3.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/36595
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/36595
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Enol and enethiol occurrence for some ketones and thioketones : Mass spectrometry and theoretical calculationsAllegretti, Patricia ErciliaSchiavoni, María de las MercedesCortizo, María SusanaCastro, Eduardo A.Furlong, Jorge Javier PedroCiencias ExactasQuímicaketoneketonesthiol derivativemass spectrometryequilibrium constanttautomerismtheoretical calculationsThe mass spectra of ketones can provide valuable information with regards to keto-enol equilibria occurring in the gas phase. Mass spectra of selected ketones and thioketones have been analysed and specific fragmentation assignments have been done to characterised and weigh co-existing keto and enol tautomers. Thioketones are of particular interest due to their tendency to shift the tautomeric equilibrium towards the enethiol form. The predictive value of this methodology is not only supported by the influence of these compound's nature and size of the substituent on these equilibria but also by the good correlation found between the selected fragments abundances ratio and semi-empirical calculation (AM1) of the corresponding heats of tautomerization.Facultad de Ciencias Exactas2004-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf294-300http://sedici.unlp.edu.ar/handle/10915/36595enginfo:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/1422-0067/5/11/294info:eu-repo/semantics/altIdentifier/issn/1422-0067info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/3.0/Creative Commons Attribution 3.0 Unported (CC BY 3.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-15T10:49:41Zoai:sedici.unlp.edu.ar:10915/36595Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 10:49:41.332SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Enol and enethiol occurrence for some ketones and thioketones : Mass spectrometry and theoretical calculations
title Enol and enethiol occurrence for some ketones and thioketones : Mass spectrometry and theoretical calculations
spellingShingle Enol and enethiol occurrence for some ketones and thioketones : Mass spectrometry and theoretical calculations
Allegretti, Patricia Ercilia
Ciencias Exactas
Química
ketone
ketones
thiol derivative
mass spectrometry
equilibrium constant
tautomerism
theoretical calculations
title_short Enol and enethiol occurrence for some ketones and thioketones : Mass spectrometry and theoretical calculations
title_full Enol and enethiol occurrence for some ketones and thioketones : Mass spectrometry and theoretical calculations
title_fullStr Enol and enethiol occurrence for some ketones and thioketones : Mass spectrometry and theoretical calculations
title_full_unstemmed Enol and enethiol occurrence for some ketones and thioketones : Mass spectrometry and theoretical calculations
title_sort Enol and enethiol occurrence for some ketones and thioketones : Mass spectrometry and theoretical calculations
dc.creator.none.fl_str_mv Allegretti, Patricia Ercilia
Schiavoni, María de las Mercedes
Cortizo, María Susana
Castro, Eduardo A.
Furlong, Jorge Javier Pedro
author Allegretti, Patricia Ercilia
author_facet Allegretti, Patricia Ercilia
Schiavoni, María de las Mercedes
Cortizo, María Susana
Castro, Eduardo A.
Furlong, Jorge Javier Pedro
author_role author
author2 Schiavoni, María de las Mercedes
Cortizo, María Susana
Castro, Eduardo A.
Furlong, Jorge Javier Pedro
author2_role author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
ketone
ketones
thiol derivative
mass spectrometry
equilibrium constant
tautomerism
theoretical calculations
topic Ciencias Exactas
Química
ketone
ketones
thiol derivative
mass spectrometry
equilibrium constant
tautomerism
theoretical calculations
dc.description.none.fl_txt_mv The mass spectra of ketones can provide valuable information with regards to keto-enol equilibria occurring in the gas phase. Mass spectra of selected ketones and thioketones have been analysed and specific fragmentation assignments have been done to characterised and weigh co-existing keto and enol tautomers. Thioketones are of particular interest due to their tendency to shift the tautomeric equilibrium towards the enethiol form. The predictive value of this methodology is not only supported by the influence of these compound's nature and size of the substituent on these equilibria but also by the good correlation found between the selected fragments abundances ratio and semi-empirical calculation (AM1) of the corresponding heats of tautomerization.
Facultad de Ciencias Exactas
description The mass spectra of ketones can provide valuable information with regards to keto-enol equilibria occurring in the gas phase. Mass spectra of selected ketones and thioketones have been analysed and specific fragmentation assignments have been done to characterised and weigh co-existing keto and enol tautomers. Thioketones are of particular interest due to their tendency to shift the tautomeric equilibrium towards the enethiol form. The predictive value of this methodology is not only supported by the influence of these compound's nature and size of the substituent on these equilibria but also by the good correlation found between the selected fragments abundances ratio and semi-empirical calculation (AM1) of the corresponding heats of tautomerization.
publishDate 2004
dc.date.none.fl_str_mv 2004-11
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/36595
url http://sedici.unlp.edu.ar/handle/10915/36595
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/1422-0067/5/11/294
info:eu-repo/semantics/altIdentifier/issn/1422-0067
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/3.0/
Creative Commons Attribution 3.0 Unported (CC BY 3.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/3.0/
Creative Commons Attribution 3.0 Unported (CC BY 3.0)
dc.format.none.fl_str_mv application/pdf
294-300
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.22299

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