Spectrometric studies and theoretical calculations of some β-ketonitriles

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 p...

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Autores principales:	Ruiz, Danila Luján, Giussi, Juan Martín, Albesa, Alberto Gustavo, Schiavoni, María de las Mercedes, Furlong, Jorge Javier Pedro, Allegretti, Patricia Ercilia
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2010
Materias:	Ciencias Exactas Química Tautomerization β-Ketonitriles Mass spectrometry Theoretical calculations
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/151377
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-151377
record_format	dspace
spelling	I19-R120-10915-1513772023-04-13T04:06:14Z http://sedici.unlp.edu.ar/handle/10915/151377 issn:1386-1425 Spectrometric studies and theoretical calculations of some β-ketonitriles Ruiz, Danila Luján Giussi, Juan Martín Albesa, Alberto Gustavo Schiavoni, María de las Mercedes Furlong, Jorge Javier Pedro Allegretti, Patricia Ercilia 2010-09 2023-04-12T16:56:00Z en Ciencias Exactas Química Tautomerization β-Ketonitriles Mass spectrometry Theoretical calculations 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 Articulo Articulo http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) application/pdf 485-496
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Ciencias Exactas Química Tautomerization β-Ketonitriles Mass spectrometry Theoretical calculations
spellingShingle	Ciencias Exactas Química Tautomerization β-Ketonitriles Mass spectrometry Theoretical calculations Ruiz, Danila Luján Giussi, Juan Martín Albesa, Alberto Gustavo Schiavoni, María de las Mercedes Furlong, Jorge Javier Pedro Allegretti, Patricia Ercilia Spectrometric studies and theoretical calculations of some β-ketonitriles
topic_facet	Ciencias Exactas Química Tautomerization β-Ketonitriles Mass spectrometry Theoretical calculations
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.
format	Articulo Articulo
author	Ruiz, Danila Luján Giussi, Juan Martín Albesa, Alberto Gustavo Schiavoni, María de las Mercedes Furlong, Jorge Javier Pedro Allegretti, Patricia Ercilia
author_facet	Ruiz, Danila Luján Giussi, Juan Martín Albesa, Alberto Gustavo Schiavoni, María de las Mercedes Furlong, Jorge Javier Pedro Allegretti, Patricia Ercilia
author_sort	Ruiz, Danila Luján
title	Spectrometric studies and theoretical calculations of some β-ketonitriles
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
publishDate	2010
url	http://sedici.unlp.edu.ar/handle/10915/151377
work_keys_str_mv	AT ruizdanilalujan spectrometricstudiesandtheoreticalcalculationsofsomebketonitriles AT giussijuanmartin spectrometricstudiesandtheoreticalcalculationsofsomebketonitriles AT albesaalbertogustavo spectrometricstudiesandtheoreticalcalculationsofsomebketonitriles AT schiavonimariadelasmercedes spectrometricstudiesandtheoreticalcalculationsofsomebketonitriles AT furlongjorgejavierpedro spectrometricstudiesandtheoreticalcalculationsofsomebketonitriles AT allegrettipatriciaercilia spectrometricstudiesandtheoreticalcalculationsofsomebketonitriles
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Spectrometric studies and theoretical calculations of some β-ketonitriles

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