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

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) calcula...

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Detalles Bibliográficos
Autores principales: Ruiz, Danila Luján, Albesa, Alberto Gustavo, Ponzinibbio, Agustín, Allegretti, Patricia Ercilia, Schiavoni, María de las Mercedes
Formato: Articulo
Lenguaje:Español
Publicado: 2010
Materias:
Ciencias Exactas
Química
β-ketonitriles
NMR spectroscopy
PCM
solvent effect
tautomeric equilibrium
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/151372
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-151372
record_format dspace
spelling I19-R120-10915-1513722023-04-13T04:06:11Z http://sedici.unlp.edu.ar/handle/10915/151372 issn:0894-3230 Solvent effects on tautomerics equilibria in β-ketonitriles: NMR and theoretical studies Ruiz, Danila Luján Albesa, Alberto Gustavo Ponzinibbio, Agustín Allegretti, Patricia Ercilia Schiavoni, María de las Mercedes 2010-10 2023-04-12T16:44:47Z es Ciencias Exactas Química β-ketonitriles NMR spectroscopy PCM solvent effect tautomeric equilibrium 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 Articulo Articulo http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) application/pdf 985-994
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Español
topic Ciencias Exactas
Química
β-ketonitriles
NMR spectroscopy
PCM
solvent effect
tautomeric equilibrium
spellingShingle Ciencias Exactas
Química
β-ketonitriles
NMR spectroscopy
PCM
solvent effect
tautomeric equilibrium
Ruiz, Danila Luján
Albesa, Alberto Gustavo
Ponzinibbio, Agustín
Allegretti, Patricia Ercilia
Schiavoni, María de las Mercedes
Solvent effects on tautomerics equilibria in β-ketonitriles: NMR and theoretical studies
topic_facet Ciencias Exactas
Química
β-ketonitriles
NMR spectroscopy
PCM
solvent effect
tautomeric equilibrium
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.
format Articulo
Articulo
author Ruiz, Danila Luján
Albesa, Alberto Gustavo
Ponzinibbio, Agustín
Allegretti, Patricia Ercilia
Schiavoni, María de las Mercedes
author_facet Ruiz, Danila Luján
Albesa, Alberto Gustavo
Ponzinibbio, Agustín
Allegretti, Patricia Ercilia
Schiavoni, María de las Mercedes
author_sort Ruiz, Danila Luján
title Solvent effects on tautomerics equilibria in β-ketonitriles: NMR and theoretical studies
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
publishDate 2010
url http://sedici.unlp.edu.ar/handle/10915/151372
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AT ponzinibbioagustin solventeffectsontautomericsequilibriainbketonitrilesnmrandtheoreticalstudies
AT allegrettipatriciaercilia solventeffectsontautomericsequilibriainbketonitrilesnmrandtheoreticalstudies
AT schiavonimariadelasmercedes solventeffectsontautomericsequilibriainbketonitrilesnmrandtheoreticalstudies
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