Exploración estocástica de las superficies de energía potencial de dímeros cis-trans y trans-trans del ácido fórmico

Detalhes bibliográficos
Autor(a) principal: Figueredo,Said F.
Data de Publicação: 2014
Outros Autores: Ensuncho,Adolfo E., López,Jesús M.
Tipo de documento: Artigo
Idioma: spa
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000800017
Resumo: Potential energy surface (PES) of cis-trans and trans-trans formic acid dimers were sampled using a stochastic method, and the geometries, energies, and vibrational frequencies were computed at B3LYP/6-311++G(3df,2p) level of theory. The results show that molar free energy of dimerization deviated up to 108.4% when basis set superposition error (BSSE) and zero-point energy (ZPE) were not considered. For cis-trans dimers, C=O and O - H bond weakened, whereas C - O bonds strengthened due to dimerization. Also, trans-trans FA dimers did not show a trend regarding strengthening or weakening of the C=O, O - H and C - O bonds.
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spelling Exploración estocástica de las superficies de energía potencial de dímeros cis-trans y trans-trans del ácido fórmicoascecformic acid dimerhydrogen bondPotential energy surface (PES) of cis-trans and trans-trans formic acid dimers were sampled using a stochastic method, and the geometries, energies, and vibrational frequencies were computed at B3LYP/6-311++G(3df,2p) level of theory. The results show that molar free energy of dimerization deviated up to 108.4% when basis set superposition error (BSSE) and zero-point energy (ZPE) were not considered. For cis-trans dimers, C=O and O - H bond weakened, whereas C - O bonds strengthened due to dimerization. Also, trans-trans FA dimers did not show a trend regarding strengthening or weakening of the C=O, O - H and C - O bonds.Sociedade Brasileira de Química2014-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000800017Química Nova v.37 n.8 2014reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.5935/0100-4042.20140217info:eu-repo/semantics/openAccessFigueredo,Said F.Ensuncho,Adolfo E.López,Jesús M.spa2019-06-28T00:00:00Zoai:scielo:S0100-40422014000800017Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2019-06-28T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Exploración estocástica de las superficies de energía potencial de dímeros cis-trans y trans-trans del ácido fórmico
title Exploración estocástica de las superficies de energía potencial de dímeros cis-trans y trans-trans del ácido fórmico
spellingShingle Exploración estocástica de las superficies de energía potencial de dímeros cis-trans y trans-trans del ácido fórmico
Figueredo,Said F.
ascec
formic acid dimer
hydrogen bond
title_short Exploración estocástica de las superficies de energía potencial de dímeros cis-trans y trans-trans del ácido fórmico
title_full Exploración estocástica de las superficies de energía potencial de dímeros cis-trans y trans-trans del ácido fórmico
title_fullStr Exploración estocástica de las superficies de energía potencial de dímeros cis-trans y trans-trans del ácido fórmico
title_full_unstemmed Exploración estocástica de las superficies de energía potencial de dímeros cis-trans y trans-trans del ácido fórmico
title_sort Exploración estocástica de las superficies de energía potencial de dímeros cis-trans y trans-trans del ácido fórmico
author Figueredo,Said F.
author_facet Figueredo,Said F.
Ensuncho,Adolfo E.
López,Jesús M.
author_role author
author2 Ensuncho,Adolfo E.
López,Jesús M.
author2_role author
author
dc.contributor.author.fl_str_mv Figueredo,Said F.
Ensuncho,Adolfo E.
López,Jesús M.
dc.subject.por.fl_str_mv ascec
formic acid dimer
hydrogen bond
topic ascec
formic acid dimer
hydrogen bond
description Potential energy surface (PES) of cis-trans and trans-trans formic acid dimers were sampled using a stochastic method, and the geometries, energies, and vibrational frequencies were computed at B3LYP/6-311++G(3df,2p) level of theory. The results show that molar free energy of dimerization deviated up to 108.4% when basis set superposition error (BSSE) and zero-point energy (ZPE) were not considered. For cis-trans dimers, C=O and O - H bond weakened, whereas C - O bonds strengthened due to dimerization. Also, trans-trans FA dimers did not show a trend regarding strengthening or weakening of the C=O, O - H and C - O bonds.
publishDate 2014
dc.date.none.fl_str_mv 2014-01-01
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=S0100-40422014000800017
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000800017
dc.language.iso.fl_str_mv spa
language spa
dc.relation.none.fl_str_mv 10.5935/0100-4042.20140217
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.37 n.8 2014
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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