Qual o sítio de reação? Um experimento computacional
Autor(a) principal: | |
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Data de Publicação: | 2003 |
Outros Autores: | |
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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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 |
_version_ |
1750318103494918144 |