Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade
Autor(a) principal: | |
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Data de Publicação: | 2011 |
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=S0100-40422011000900030 |
Resumo: | Molecular modeling enables the students to visualize the abstract relationships underlying theoretical concepts that explain experimental data on the molecular and atomic levels. With this aim we used the free software "Arguslab 4.0.1" (semi-empirical method) to study the reaction of 1-chloropropane with ethoxide in solution, known to lead to methyl propyl ether, through the S N2 mechanism, and propene, through the E2 mechanism. This tool allows users to calculate some properties (i. e. heat formation or electric charges) and to produce 3D images (molecular geometry, electrostatic potential surface, etc.) that render the comprehension of the factors underlying the reaction's progress, which are related to the structure of the reagents, and the process kinetic clearer and easier to understand by the students |
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Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidadevisualizationmolecular modelingmental modelsMolecular modeling enables the students to visualize the abstract relationships underlying theoretical concepts that explain experimental data on the molecular and atomic levels. With this aim we used the free software "Arguslab 4.0.1" (semi-empirical method) to study the reaction of 1-chloropropane with ethoxide in solution, known to lead to methyl propyl ether, through the S N2 mechanism, and propene, through the E2 mechanism. This tool allows users to calculate some properties (i. e. heat formation or electric charges) and to produce 3D images (molecular geometry, electrostatic potential surface, etc.) that render the comprehension of the factors underlying the reaction's progress, which are related to the structure of the reagents, and the process kinetic clearer and easier to understand by the studentsSociedade Brasileira de Química2011-09-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000900030Química Nova v.34 n.9 2011reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422011000900030info:eu-repo/semantics/openAccessFerreira,CelesteArroio,AgnaldoRezende,Daisy de Britopor2011-11-16T00:00:00Zoai:scielo:S0100-40422011000900030Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2011-11-16T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade |
title |
Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade |
spellingShingle |
Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade Ferreira,Celeste visualization molecular modeling mental models |
title_short |
Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade |
title_full |
Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade |
title_fullStr |
Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade |
title_full_unstemmed |
Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade |
title_sort |
Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade |
author |
Ferreira,Celeste |
author_facet |
Ferreira,Celeste Arroio,Agnaldo Rezende,Daisy de Brito |
author_role |
author |
author2 |
Arroio,Agnaldo Rezende,Daisy de Brito |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Ferreira,Celeste Arroio,Agnaldo Rezende,Daisy de Brito |
dc.subject.por.fl_str_mv |
visualization molecular modeling mental models |
topic |
visualization molecular modeling mental models |
description |
Molecular modeling enables the students to visualize the abstract relationships underlying theoretical concepts that explain experimental data on the molecular and atomic levels. With this aim we used the free software "Arguslab 4.0.1" (semi-empirical method) to study the reaction of 1-chloropropane with ethoxide in solution, known to lead to methyl propyl ether, through the S N2 mechanism, and propene, through the E2 mechanism. This tool allows users to calculate some properties (i. e. heat formation or electric charges) and to produce 3D images (molecular geometry, electrostatic potential surface, etc.) that render the comprehension of the factors underlying the reaction's progress, which are related to the structure of the reagents, and the process kinetic clearer and easier to understand by the students |
publishDate |
2011 |
dc.date.none.fl_str_mv |
2011-09-01 |
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=S0100-40422011000900030 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000900030 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.none.fl_str_mv |
10.1590/S0100-40422011000900030 |
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.34 n.9 2011 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_ |
1750318112715046912 |