Caracterización de la reactividad intrínseca de los halobencenos en el modelo conceptual de la teoría de funcionales de la densidad (TFD)
Autor(a) principal: | |
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Data de Publicação: | 2008 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | spa |
Título da fonte: | Química Nova (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422008000500057 |
Resumo: | The aim of this paper is to study the family of halobenzenes for characterizing their intrinsic reactivity and in this way to establish a rational order of the intrinsic reactivity of this family of molecules in the electrophilic aromatic substitution. This study was carried out in the framework of Density Functional Theory which provides a global and local index that can be used in the characterization of the reactivity. This index is related to some concept derivatives of experimental chemistry, being a good approach to the characterization of halobenzenes. |
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Caracterización de la reactividad intrínseca de los halobencenos en el modelo conceptual de la teoría de funcionales de la densidad (TFD)density functional theoryhalobenzeneselectrophilicityThe aim of this paper is to study the family of halobenzenes for characterizing their intrinsic reactivity and in this way to establish a rational order of the intrinsic reactivity of this family of molecules in the electrophilic aromatic substitution. This study was carried out in the framework of Density Functional Theory which provides a global and local index that can be used in the characterization of the reactivity. This index is related to some concept derivatives of experimental chemistry, being a good approach to the characterization of halobenzenes.Sociedade Brasileira de Química2008-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422008000500057Química Nova v.31 n.5 2008reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422008000500057info:eu-repo/semantics/openAccessMoncada,José LuisMorán,Guillermo Salgadospa2008-09-12T00:00:00Zoai:scielo:S0100-40422008000500057Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2008-09-12T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Caracterización de la reactividad intrínseca de los halobencenos en el modelo conceptual de la teoría de funcionales de la densidad (TFD) |
title |
Caracterización de la reactividad intrínseca de los halobencenos en el modelo conceptual de la teoría de funcionales de la densidad (TFD) |
spellingShingle |
Caracterización de la reactividad intrínseca de los halobencenos en el modelo conceptual de la teoría de funcionales de la densidad (TFD) Moncada,José Luis density functional theory halobenzenes electrophilicity |
title_short |
Caracterización de la reactividad intrínseca de los halobencenos en el modelo conceptual de la teoría de funcionales de la densidad (TFD) |
title_full |
Caracterización de la reactividad intrínseca de los halobencenos en el modelo conceptual de la teoría de funcionales de la densidad (TFD) |
title_fullStr |
Caracterización de la reactividad intrínseca de los halobencenos en el modelo conceptual de la teoría de funcionales de la densidad (TFD) |
title_full_unstemmed |
Caracterización de la reactividad intrínseca de los halobencenos en el modelo conceptual de la teoría de funcionales de la densidad (TFD) |
title_sort |
Caracterización de la reactividad intrínseca de los halobencenos en el modelo conceptual de la teoría de funcionales de la densidad (TFD) |
author |
Moncada,José Luis |
author_facet |
Moncada,José Luis Morán,Guillermo Salgado |
author_role |
author |
author2 |
Morán,Guillermo Salgado |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Moncada,José Luis Morán,Guillermo Salgado |
dc.subject.por.fl_str_mv |
density functional theory halobenzenes electrophilicity |
topic |
density functional theory halobenzenes electrophilicity |
description |
The aim of this paper is to study the family of halobenzenes for characterizing their intrinsic reactivity and in this way to establish a rational order of the intrinsic reactivity of this family of molecules in the electrophilic aromatic substitution. This study was carried out in the framework of Density Functional Theory which provides a global and local index that can be used in the characterization of the reactivity. This index is related to some concept derivatives of experimental chemistry, being a good approach to the characterization of halobenzenes. |
publishDate |
2008 |
dc.date.none.fl_str_mv |
2008-01-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422008000500057 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422008000500057 |
dc.language.iso.fl_str_mv |
spa |
language |
spa |
dc.relation.none.fl_str_mv |
10.1590/S0100-40422008000500057 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Química Nova v.31 n.5 2008 reponame:Química Nova (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Química Nova (Online) |
collection |
Química Nova (Online) |
repository.name.fl_str_mv |
Química Nova (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
quimicanova@sbq.org.br |
_version_ |
1750318107944026112 |