Solvent effects on tautomerics equilibria in β-ketonitriles: NMR and theoretical studies

Autores
Ruiz, Danila Luján; Albesa, Alberto Gustavo; Ponzinibbio, Agustín; Allegretti, Patricia Ercilia; Schiavoni, María de las Mercedes
Año de publicación
2010
Idioma
español castellano
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Solvent effects on tautomeric equilibria in several b-ketonitriles has been investigated using nuclear magnetic resonance (NMR) spectroscopy and theoretical methods. The experimental chemical shifts were compared with theoretical values obtained by using gauge-including atomic orbital (GIAO) calculations, implemented at Density Functional Theory (DFT) level with hybrid functionals, B3LYP calculations. The solvent effect on the calculated structures has been taken into account through the polarized continuum model (PCM) for chloroform, acetone and dimethyl sulfoxide (DMSO). Also, some structural parameters were calculated in gas phase and in three different solvents.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Laboratorio de Estudio de Compuestos Orgánicos
Materia
Ciencias Exactas
Química
β-ketonitriles
NMR spectroscopy
PCM
solvent effect
tautomeric equilibrium
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:10915/151372
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/151372
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Solvent effects on tautomerics equilibria in β-ketonitriles: NMR and theoretical studiesRuiz, Danila LujánAlbesa, Alberto GustavoPonzinibbio, AgustínAllegretti, Patricia ErciliaSchiavoni, María de las MercedesCiencias ExactasQuímicaβ-ketonitrilesNMR spectroscopyPCMsolvent effecttautomeric equilibriumSolvent effects on tautomeric equilibria in several b-ketonitriles has been investigated using nuclear magnetic resonance (NMR) spectroscopy and theoretical methods. The experimental chemical shifts were compared with theoretical values obtained by using gauge-including atomic orbital (GIAO) calculations, implemented at Density Functional Theory (DFT) level with hybrid functionals, B3LYP calculations. The solvent effect on the calculated structures has been taken into account through the polarized continuum model (PCM) for chloroform, acetone and dimethyl sulfoxide (DMSO). Also, some structural parameters were calculated in gas phase and in three different solvents.Instituto de Investigaciones Fisicoquímicas Teóricas y AplicadasLaboratorio de Estudio de Compuestos Orgánicos2010-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf985-994http://sedici.unlp.edu.ar/handle/10915/151372spainfo:eu-repo/semantics/altIdentifier/issn/0894-3230info:eu-repo/semantics/altIdentifier/doi/10.1002/poc.1764info: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:UNLP2025-09-29T11:39:01Zoai:sedici.unlp.edu.ar:10915/151372Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:39:01.636SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Solvent effects on tautomerics equilibria in β-ketonitriles: NMR and theoretical studies
title Solvent effects on tautomerics equilibria in β-ketonitriles: NMR and theoretical studies
spellingShingle Solvent effects on tautomerics equilibria in β-ketonitriles: NMR and theoretical studies
Ruiz, Danila Luján
Ciencias Exactas
Química
β-ketonitriles
NMR spectroscopy
PCM
solvent effect
tautomeric equilibrium
title_short Solvent effects on tautomerics equilibria in β-ketonitriles: NMR and theoretical studies
title_full Solvent effects on tautomerics equilibria in β-ketonitriles: NMR and theoretical studies
title_fullStr Solvent effects on tautomerics equilibria in β-ketonitriles: NMR and theoretical studies
title_full_unstemmed Solvent effects on tautomerics equilibria in β-ketonitriles: NMR and theoretical studies
title_sort Solvent effects on tautomerics equilibria in β-ketonitriles: NMR and theoretical studies
dc.creator.none.fl_str_mv Ruiz, Danila Luján
Albesa, Alberto Gustavo
Ponzinibbio, Agustín
Allegretti, Patricia Ercilia
Schiavoni, María de las Mercedes
author Ruiz, Danila Luján
author_facet Ruiz, Danila Luján
Albesa, Alberto Gustavo
Ponzinibbio, Agustín
Allegretti, Patricia Ercilia
Schiavoni, María de las Mercedes
author_role author
author2 Albesa, Alberto Gustavo
Ponzinibbio, Agustín
Allegretti, Patricia Ercilia
Schiavoni, María de las Mercedes
author2_role author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
β-ketonitriles
NMR spectroscopy
PCM
solvent effect
tautomeric equilibrium
topic Ciencias Exactas
Química
β-ketonitriles
NMR spectroscopy
PCM
solvent effect
tautomeric equilibrium
dc.description.none.fl_txt_mv Solvent effects on tautomeric equilibria in several b-ketonitriles has been investigated using nuclear magnetic resonance (NMR) spectroscopy and theoretical methods. The experimental chemical shifts were compared with theoretical values obtained by using gauge-including atomic orbital (GIAO) calculations, implemented at Density Functional Theory (DFT) level with hybrid functionals, B3LYP calculations. The solvent effect on the calculated structures has been taken into account through the polarized continuum model (PCM) for chloroform, acetone and dimethyl sulfoxide (DMSO). Also, some structural parameters were calculated in gas phase and in three different solvents.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Laboratorio de Estudio de Compuestos Orgánicos
description Solvent effects on tautomeric equilibria in several b-ketonitriles has been investigated using nuclear magnetic resonance (NMR) spectroscopy and theoretical methods. The experimental chemical shifts were compared with theoretical values obtained by using gauge-including atomic orbital (GIAO) calculations, implemented at Density Functional Theory (DFT) level with hybrid functionals, B3LYP calculations. The solvent effect on the calculated structures has been taken into account through the polarized continuum model (PCM) for chloroform, acetone and dimethyl sulfoxide (DMSO). Also, some structural parameters were calculated in gas phase and in three different solvents.
publishDate 2010
dc.date.none.fl_str_mv 2010-10
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/10915/151372
url http://sedici.unlp.edu.ar/handle/10915/151372
dc.language.none.fl_str_mv spa
language spa
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0894-3230
info:eu-repo/semantics/altIdentifier/doi/10.1002/poc.1764
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
985-994
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 13.070432

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