Qual o sítio de reação? Um experimento computacional

Detalhes bibliográficos
Autor(a) principal: Galembeck,Sérgio E.
Data de Publicação: 2003
Outros Autores: Caramori,Giovanni F.
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422003000600031
Resumo: A computational quantum chemistry experiment is described on the determination of the most reactive atom in a molecule for a reaction. The reaction studied was the S N2 of 4-(dimethylamino)pyridine and methyl iodide. Several indexes (HOMO coefficent, (c), charges, (q), nucleophilic softness, (s+), and Fukui index, (f+)) were employed to verify which correctly describe what nitrogen will react. The calculations were made by AM1 and HF/STO-3G methods. The correct reactivity order is only reproduced by s+ and f+. The lack of agreement of FMO based indexes was discussed.
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spelling Qual o sítio de reação? Um experimento computacionalorganic reactivityFMO theoryFukui indicesA computational quantum chemistry experiment is described on the determination of the most reactive atom in a molecule for a reaction. The reaction studied was the S N2 of 4-(dimethylamino)pyridine and methyl iodide. Several indexes (HOMO coefficent, (c), charges, (q), nucleophilic softness, (s+), and Fukui index, (f+)) were employed to verify which correctly describe what nitrogen will react. The calculations were made by AM1 and HF/STO-3G methods. The correct reactivity order is only reproduced by s+ and f+. The lack of agreement of FMO based indexes was discussed.Sociedade Brasileira de Química2003-12-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422003000600031Química Nova v.26 n.6 2003reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422003000600031info:eu-repo/semantics/openAccessGalembeck,Sérgio E.Caramori,Giovanni F.por2003-12-03T00:00:00Zoai:scielo:S0100-40422003000600031Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2003-12-03T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Qual o sítio de reação? Um experimento computacional
title Qual o sítio de reação? Um experimento computacional
spellingShingle Qual o sítio de reação? Um experimento computacional
Galembeck,Sérgio E.
organic reactivity
FMO theory
Fukui indices
title_short Qual o sítio de reação? Um experimento computacional
title_full Qual o sítio de reação? Um experimento computacional
title_fullStr Qual o sítio de reação? Um experimento computacional
title_full_unstemmed Qual o sítio de reação? Um experimento computacional
title_sort Qual o sítio de reação? Um experimento computacional
author Galembeck,Sérgio E.
author_facet Galembeck,Sérgio E.
Caramori,Giovanni F.
author_role author
author2 Caramori,Giovanni F.
author2_role author
dc.contributor.author.fl_str_mv Galembeck,Sérgio E.
Caramori,Giovanni F.
dc.subject.por.fl_str_mv organic reactivity
FMO theory
Fukui indices
topic organic reactivity
FMO theory
Fukui indices
description A computational quantum chemistry experiment is described on the determination of the most reactive atom in a molecule for a reaction. The reaction studied was the S N2 of 4-(dimethylamino)pyridine and methyl iodide. Several indexes (HOMO coefficent, (c), charges, (q), nucleophilic softness, (s+), and Fukui index, (f+)) were employed to verify which correctly describe what nitrogen will react. The calculations were made by AM1 and HF/STO-3G methods. The correct reactivity order is only reproduced by s+ and f+. The lack of agreement of FMO based indexes was discussed.
publishDate 2003
dc.date.none.fl_str_mv 2003-12-01
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=S0100-40422003000600031
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422003000600031
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.1590/S0100-40422003000600031
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.26 n.6 2003
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
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