ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA DEL CARBÓN ACTIVO

Detalhes bibliográficos
Autor(a) principal: Guerra,Cristian J.
Data de Publicação: 2015
Outros Autores: López,Jesús M., Figueredo,Said F., Muñoz,Adolfo E.
Tipo de documento: Artigo
Idioma: spa
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422015000801021
Resumo: We used conceptual DFT to study global and local reactivity of both nonfunctionalized and functionalized activated carbons, with groups -OH,-CHO, -NH2, -COOH, and -CONH2. Electron-withdrawing groups were observed to increase the reactive surface, while electro-donating groups increase stability as reactivity of the activated carbon decreases. Descriptor groups were used to study the reactivity of structural fragments of activated carbons. The electrophilic and nucleophilic sites indicate that the carbon surface has an amphiphilic behavior that allows it to be used as an adsorbent material for a variety of molecules.
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spelling ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA DEL CARBÓN ACTIVODFTreactivityactivated carbonelectron-withdrawing groupelectro-donating groupWe used conceptual DFT to study global and local reactivity of both nonfunctionalized and functionalized activated carbons, with groups -OH,-CHO, -NH2, -COOH, and -CONH2. Electron-withdrawing groups were observed to increase the reactive surface, while electro-donating groups increase stability as reactivity of the activated carbon decreases. Descriptor groups were used to study the reactivity of structural fragments of activated carbons. The electrophilic and nucleophilic sites indicate that the carbon surface has an amphiphilic behavior that allows it to be used as an adsorbent material for a variety of molecules.Sociedade Brasileira de Química2015-09-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422015000801021Química Nova v.38 n.8 2015reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.5935/0100-4042.20150116info:eu-repo/semantics/openAccessGuerra,Cristian J.López,Jesús M.Figueredo,Said F.Muñoz,Adolfo E.spa2015-10-26T00:00:00Zoai:scielo:S0100-40422015000801021Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2015-10-26T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA DEL CARBÓN ACTIVO
title ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA DEL CARBÓN ACTIVO
spellingShingle ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA DEL CARBÓN ACTIVO
Guerra,Cristian J.
DFT
reactivity
activated carbon
electron-withdrawing group
electro-donating group
title_short ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA DEL CARBÓN ACTIVO
title_full ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA DEL CARBÓN ACTIVO
title_fullStr ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA DEL CARBÓN ACTIVO
title_full_unstemmed ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA DEL CARBÓN ACTIVO
title_sort ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA DEL CARBÓN ACTIVO
author Guerra,Cristian J.
author_facet Guerra,Cristian J.
López,Jesús M.
Figueredo,Said F.
Muñoz,Adolfo E.
author_role author
author2 López,Jesús M.
Figueredo,Said F.
Muñoz,Adolfo E.
author2_role author
author
author
dc.contributor.author.fl_str_mv Guerra,Cristian J.
López,Jesús M.
Figueredo,Said F.
Muñoz,Adolfo E.
dc.subject.por.fl_str_mv DFT
reactivity
activated carbon
electron-withdrawing group
electro-donating group
topic DFT
reactivity
activated carbon
electron-withdrawing group
electro-donating group
description We used conceptual DFT to study global and local reactivity of both nonfunctionalized and functionalized activated carbons, with groups -OH,-CHO, -NH2, -COOH, and -CONH2. Electron-withdrawing groups were observed to increase the reactive surface, while electro-donating groups increase stability as reactivity of the activated carbon decreases. Descriptor groups were used to study the reactivity of structural fragments of activated carbons. The electrophilic and nucleophilic sites indicate that the carbon surface has an amphiphilic behavior that allows it to be used as an adsorbent material for a variety of molecules.
publishDate 2015
dc.date.none.fl_str_mv 2015-09-01
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=S0100-40422015000801021
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422015000801021
dc.language.iso.fl_str_mv spa
language spa
dc.relation.none.fl_str_mv 10.5935/0100-4042.20150116
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.38 n.8 2015
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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