Theoretical substituent electrophilicities
Autor(a) principal: | |
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Data de Publicação: | 2011 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Journal of the Brazilian Chemical Society (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532011001100009 |
Resumo: | A Hammett-like equation, relating theoretical global and substituent electrophilicities, is derived for substituted ethylenes and benzoic acids, allowing the calculation of electrophilic substituent constants σω. Correlations are given between the theoretical σω constants and kinetic or thermodynamic parameters of various chemical processes from the literature. Though electrophilic substituent constants are formally similar to the Hammett constants, they are derived from entirely different theoretical postulates. The similarities and differences between the two sets of constants are discussed and rationalized in terms of the definition of the electrophilic power of a chemical species. |
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Journal of the Brazilian Chemical Society (Online) |
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Theoretical substituent electrophilicitiessubstituent electrophilicityelectrophilicity indexHammett equationsigma constantsA Hammett-like equation, relating theoretical global and substituent electrophilicities, is derived for substituted ethylenes and benzoic acids, allowing the calculation of electrophilic substituent constants σω. Correlations are given between the theoretical σω constants and kinetic or thermodynamic parameters of various chemical processes from the literature. Though electrophilic substituent constants are formally similar to the Hammett constants, they are derived from entirely different theoretical postulates. The similarities and differences between the two sets of constants are discussed and rationalized in terms of the definition of the electrophilic power of a chemical species.Sociedade Brasileira de Química2011-11-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532011001100009Journal of the Brazilian Chemical Society v.22 n.11 2011reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532011001100009info:eu-repo/semantics/openAccessRezende,Marcos CaroliMillán,Danielaeng2011-11-04T00:00:00Zoai:scielo:S0103-50532011001100009Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2011-11-04T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Theoretical substituent electrophilicities |
title |
Theoretical substituent electrophilicities |
spellingShingle |
Theoretical substituent electrophilicities Rezende,Marcos Caroli substituent electrophilicity electrophilicity index Hammett equation sigma constants |
title_short |
Theoretical substituent electrophilicities |
title_full |
Theoretical substituent electrophilicities |
title_fullStr |
Theoretical substituent electrophilicities |
title_full_unstemmed |
Theoretical substituent electrophilicities |
title_sort |
Theoretical substituent electrophilicities |
author |
Rezende,Marcos Caroli |
author_facet |
Rezende,Marcos Caroli Millán,Daniela |
author_role |
author |
author2 |
Millán,Daniela |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Rezende,Marcos Caroli Millán,Daniela |
dc.subject.por.fl_str_mv |
substituent electrophilicity electrophilicity index Hammett equation sigma constants |
topic |
substituent electrophilicity electrophilicity index Hammett equation sigma constants |
description |
A Hammett-like equation, relating theoretical global and substituent electrophilicities, is derived for substituted ethylenes and benzoic acids, allowing the calculation of electrophilic substituent constants σω. Correlations are given between the theoretical σω constants and kinetic or thermodynamic parameters of various chemical processes from the literature. Though electrophilic substituent constants are formally similar to the Hammett constants, they are derived from entirely different theoretical postulates. The similarities and differences between the two sets of constants are discussed and rationalized in terms of the definition of the electrophilic power of a chemical species. |
publishDate |
2011 |
dc.date.none.fl_str_mv |
2011-11-01 |
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=S0103-50532011001100009 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532011001100009 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-50532011001100009 |
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 |
Journal of the Brazilian Chemical Society v.22 n.11 2011 reponame:Journal of the Brazilian Chemical Society (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Journal of the Brazilian Chemical Society (Online) |
collection |
Journal of the Brazilian Chemical Society (Online) |
repository.name.fl_str_mv |
Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
||office@jbcs.sbq.org.br |
_version_ |
1750318172726099968 |