Spectrometric studies and theoretical calculations of some β-ketonitriles

Autores
Ruiz, Danila Luján; Giussi, Juan Martín; Albesa, Alberto Gustavo; Schiavoni, María de las Mercedes; Furlong, Jorge Javier Pedro; Allegretti, Patricia Ercilia
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The tautomerism of some β-ketonitriles is investigated by the analysis of their mass spectra and theoretical calculations performed at the MP2/6-31G(d,p) level. The mass spectra of some β-ketonitriles can provide valuable information regarding the keto-enol and nitrile-ketenimine equilibria taking place in the gas phase. The predictive value of this methodology is supported by the influence of the nature and size of substituents on tautomeric equilibria and the rather good correlation existing between the abundance ratios of selected fragments. Results show that the tautomeric equilibria of these bifunctional compounds can be evaluated by mass spectrometry.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Laboratorio de Estudio de Compuestos Orgánicos
Materia
Ciencias Exactas
Química
Tautomerization
β-Ketonitriles
Mass spectrometry
Theoretical calculations
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/151377
Acceder
id SEDICI_23e6f2a360a46a75b0e26bf6b9cce651
oai_identifier_str oai:sedici.unlp.edu.ar:10915/151377
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Spectrometric studies and theoretical calculations of some β-ketonitrilesRuiz, Danila LujánGiussi, Juan MartínAlbesa, Alberto GustavoSchiavoni, María de las MercedesFurlong, Jorge Javier PedroAllegretti, Patricia ErciliaCiencias ExactasQuímicaTautomerizationβ-KetonitrilesMass spectrometryTheoretical calculationsThe tautomerism of some β-ketonitriles is investigated by the analysis of their mass spectra and theoretical calculations performed at the MP2/6-31G(d,p) level. The mass spectra of some β-ketonitriles can provide valuable information regarding the keto-enol and nitrile-ketenimine equilibria taking place in the gas phase. The predictive value of this methodology is supported by the influence of the nature and size of substituents on tautomeric equilibria and the rather good correlation existing between the abundance ratios of selected fragments. Results show that the tautomeric equilibria of these bifunctional compounds can be evaluated by mass spectrometry.Instituto de Investigaciones Fisicoquímicas Teóricas y AplicadasLaboratorio de Estudio de Compuestos Orgánicos2010-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf485-496http://sedici.unlp.edu.ar/handle/10915/151377enginfo:eu-repo/semantics/altIdentifier/issn/1386-1425info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2010.06.025info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-15T11:30:49Zoai:sedici.unlp.edu.ar:10915/151377Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 11:30:49.786SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Spectrometric studies and theoretical calculations of some β-ketonitriles
title Spectrometric studies and theoretical calculations of some β-ketonitriles
spellingShingle Spectrometric studies and theoretical calculations of some β-ketonitriles
Ruiz, Danila Luján
Ciencias Exactas
Química
Tautomerization
β-Ketonitriles
Mass spectrometry
Theoretical calculations
title_short Spectrometric studies and theoretical calculations of some β-ketonitriles
title_full Spectrometric studies and theoretical calculations of some β-ketonitriles
title_fullStr Spectrometric studies and theoretical calculations of some β-ketonitriles
title_full_unstemmed Spectrometric studies and theoretical calculations of some β-ketonitriles
title_sort Spectrometric studies and theoretical calculations of some β-ketonitriles
dc.creator.none.fl_str_mv Ruiz, Danila Luján
Giussi, Juan Martín
Albesa, Alberto Gustavo
Schiavoni, María de las Mercedes
Furlong, Jorge Javier Pedro
Allegretti, Patricia Ercilia
author Ruiz, Danila Luján
author_facet Ruiz, Danila Luján
Giussi, Juan Martín
Albesa, Alberto Gustavo
Schiavoni, María de las Mercedes
Furlong, Jorge Javier Pedro
Allegretti, Patricia Ercilia
author_role author
author2 Giussi, Juan Martín
Albesa, Alberto Gustavo
Schiavoni, María de las Mercedes
Furlong, Jorge Javier Pedro
Allegretti, Patricia Ercilia
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
Tautomerization
β-Ketonitriles
Mass spectrometry
Theoretical calculations
topic Ciencias Exactas
Química
Tautomerization
β-Ketonitriles
Mass spectrometry
Theoretical calculations
dc.description.none.fl_txt_mv The tautomerism of some β-ketonitriles is investigated by the analysis of their mass spectra and theoretical calculations performed at the MP2/6-31G(d,p) level. The mass spectra of some β-ketonitriles can provide valuable information regarding the keto-enol and nitrile-ketenimine equilibria taking place in the gas phase. The predictive value of this methodology is supported by the influence of the nature and size of substituents on tautomeric equilibria and the rather good correlation existing between the abundance ratios of selected fragments. Results show that the tautomeric equilibria of these bifunctional compounds can be evaluated by mass spectrometry.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Laboratorio de Estudio de Compuestos Orgánicos
description The tautomerism of some β-ketonitriles is investigated by the analysis of their mass spectra and theoretical calculations performed at the MP2/6-31G(d,p) level. The mass spectra of some β-ketonitriles can provide valuable information regarding the keto-enol and nitrile-ketenimine equilibria taking place in the gas phase. The predictive value of this methodology is supported by the influence of the nature and size of substituents on tautomeric equilibria and the rather good correlation existing between the abundance ratios of selected fragments. Results show that the tautomeric equilibria of these bifunctional compounds can be evaluated by mass spectrometry.
publishDate 2010
dc.date.none.fl_str_mv 2010-09
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/10915/151377
url http://sedici.unlp.edu.ar/handle/10915/151377
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1386-1425
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2010.06.025
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
dc.format.none.fl_str_mv application/pdf
485-496
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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