INVESTIGATION INTO THE REGIOCHEMISTRY OF SOME PYRAZOLES DERIVED FROM 1, 3-DIPOLAR CYCLOADDITION OF ACRYLONITRILE WITH SOME NITRILIMINES: THEORETICAL AND EXPERIMENTAL STUDIES

1,3-dipolar cycloaddition between acrylonitrile and two N-(4-substituted)phenyl-C-(4-chlorophenyl)nitrilimines which were generated in situ afforded the new pyrazoles. The regiochemistry and reactivity of these reactions has been investigated on the basis of density functional theory (DFT) -based re...

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Autores principales:	MOEINPOUR,FARID, BAKAVOLI,MEHDI, DAVOODNIA,ABOLGHASEM, MORSALI,ALI
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2011
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000400010
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spelling	oai:scielo:S0717-970720110004000102012-03-06INVESTIGATION INTO THE REGIOCHEMISTRY OF SOME PYRAZOLES DERIVED FROM 1, 3-DIPOLAR CYCLOADDITION OF ACRYLONITRILE WITH SOME NITRILIMINES: THEORETICAL AND EXPERIMENTAL STUDIESMOEINPOUR,FARIDBAKAVOLI,MEHDIDAVOODNIA,ABOLGHASEMMORSALI,ALI1,3-dipolar cycloaddition between acrylonitrile and two N-(4-substituted)phenyl-C-(4-chlorophenyl)nitrilimines which were generated in situ afforded the new pyrazoles. The regiochemistry and reactivity of these reactions has been investigated on the basis of density functional theory (DFT) -based reactivity indexes and activation energy calculations. The theoretical 13C NMR chemical shifts of the cycloadducts which were obtained by GIAO method were comparable with the observed values.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.56 n.4 20112011-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000400010en10.4067/S0717-97072011000400010
institution	Scielo Chile
collection	Scielo Chile
language	English
description	1,3-dipolar cycloaddition between acrylonitrile and two N-(4-substituted)phenyl-C-(4-chlorophenyl)nitrilimines which were generated in situ afforded the new pyrazoles. The regiochemistry and reactivity of these reactions has been investigated on the basis of density functional theory (DFT) -based reactivity indexes and activation energy calculations. The theoretical 13C NMR chemical shifts of the cycloadducts which were obtained by GIAO method were comparable with the observed values.
author	MOEINPOUR,FARID BAKAVOLI,MEHDI DAVOODNIA,ABOLGHASEM MORSALI,ALI
spellingShingle	MOEINPOUR,FARID BAKAVOLI,MEHDI DAVOODNIA,ABOLGHASEM MORSALI,ALI INVESTIGATION INTO THE REGIOCHEMISTRY OF SOME PYRAZOLES DERIVED FROM 1, 3-DIPOLAR CYCLOADDITION OF ACRYLONITRILE WITH SOME NITRILIMINES: THEORETICAL AND EXPERIMENTAL STUDIES
author_facet	MOEINPOUR,FARID BAKAVOLI,MEHDI DAVOODNIA,ABOLGHASEM MORSALI,ALI
author_sort	MOEINPOUR,FARID
title	INVESTIGATION INTO THE REGIOCHEMISTRY OF SOME PYRAZOLES DERIVED FROM 1, 3-DIPOLAR CYCLOADDITION OF ACRYLONITRILE WITH SOME NITRILIMINES: THEORETICAL AND EXPERIMENTAL STUDIES
title_short	INVESTIGATION INTO THE REGIOCHEMISTRY OF SOME PYRAZOLES DERIVED FROM 1, 3-DIPOLAR CYCLOADDITION OF ACRYLONITRILE WITH SOME NITRILIMINES: THEORETICAL AND EXPERIMENTAL STUDIES
title_full	INVESTIGATION INTO THE REGIOCHEMISTRY OF SOME PYRAZOLES DERIVED FROM 1, 3-DIPOLAR CYCLOADDITION OF ACRYLONITRILE WITH SOME NITRILIMINES: THEORETICAL AND EXPERIMENTAL STUDIES
title_fullStr	INVESTIGATION INTO THE REGIOCHEMISTRY OF SOME PYRAZOLES DERIVED FROM 1, 3-DIPOLAR CYCLOADDITION OF ACRYLONITRILE WITH SOME NITRILIMINES: THEORETICAL AND EXPERIMENTAL STUDIES
title_full_unstemmed	INVESTIGATION INTO THE REGIOCHEMISTRY OF SOME PYRAZOLES DERIVED FROM 1, 3-DIPOLAR CYCLOADDITION OF ACRYLONITRILE WITH SOME NITRILIMINES: THEORETICAL AND EXPERIMENTAL STUDIES
title_sort	investigation into the regiochemistry of some pyrazoles derived from 1, 3-dipolar cycloaddition of acrylonitrile with some nitrilimines: theoretical and experimental studies
publisher	Sociedad Chilena de Química
publishDate	2011
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000400010
work_keys_str_mv	AT moeinpourfarid investigationintotheregiochemistryofsomepyrazolesderivedfrom13dipolarcycloadditionofacrylonitrilewithsomenitriliminestheoreticalandexperimentalstudies AT bakavolimehdi investigationintotheregiochemistryofsomepyrazolesderivedfrom13dipolarcycloadditionofacrylonitrilewithsomenitriliminestheoreticalandexperimentalstudies AT davoodniaabolghasem investigationintotheregiochemistryofsomepyrazolesderivedfrom13dipolarcycloadditionofacrylonitrilewithsomenitriliminestheoreticalandexperimentalstudies AT morsaliali investigationintotheregiochemistryofsomepyrazolesderivedfrom13dipolarcycloadditionofacrylonitrilewithsomenitriliminestheoreticalandexperimentalstudies
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INVESTIGATION INTO THE REGIOCHEMISTRY OF SOME PYRAZOLES DERIVED FROM 1, 3-DIPOLAR CYCLOADDITION OF ACRYLONITRILE WITH SOME NITRILIMINES: THEORETICAL AND EXPERIMENTAL STUDIES

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