Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM

Detalhes bibliográficos
Autor(a) principal: Braga,Ataualpa A. C.
Data de Publicação: 2006
Outros Autores: Morgon,Nelson H.
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000200002
Resumo: The ONIOM method was used to calculate the proton affinities (PA) of n-alkylamines (CnH2n+1NH2, n = 3 to 6, 8, 10, 12, 14, 16 and 18). The calculations were carried out at several levels (HF, MP2, B3LYP, QCISD(T), ...) using Pople basis sets and at the QCISD(T) level using basis sets developed by the generator coordinate method (GCM) and adapted to effective core potentials. PAs were also obtained through the GCM and high level methods, like ONIOM[QCISD(T)/6-31+G(2df,p):MP2/6-31G+G(d,p))//ONIOM[MP2/6-31+G(d,p):HF/6-31G]. The average error using the GCM, with respect to experimental data, was 3.4 kJ mol-1.
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spelling Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOMn-alkylaminesproton affinitiesONIOMThe ONIOM method was used to calculate the proton affinities (PA) of n-alkylamines (CnH2n+1NH2, n = 3 to 6, 8, 10, 12, 14, 16 and 18). The calculations were carried out at several levels (HF, MP2, B3LYP, QCISD(T), ...) using Pople basis sets and at the QCISD(T) level using basis sets developed by the generator coordinate method (GCM) and adapted to effective core potentials. PAs were also obtained through the GCM and high level methods, like ONIOM[QCISD(T)/6-31+G(2df,p):MP2/6-31G+G(d,p))//ONIOM[MP2/6-31+G(d,p):HF/6-31G]. The average error using the GCM, with respect to experimental data, was 3.4 kJ mol-1.Sociedade Brasileira de Química2006-04-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000200002Química Nova v.29 n.2 2006reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422006000200002info:eu-repo/semantics/openAccessBraga,Ataualpa A. C.Morgon,Nelson H.por2006-04-03T00:00:00Zoai:scielo:S0100-40422006000200002Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2006-04-03T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM
title Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM
spellingShingle Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM
Braga,Ataualpa A. C.
n-alkylamines
proton affinities
ONIOM
title_short Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM
title_full Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM
title_fullStr Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM
title_full_unstemmed Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM
title_sort Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM
author Braga,Ataualpa A. C.
author_facet Braga,Ataualpa A. C.
Morgon,Nelson H.
author_role author
author2 Morgon,Nelson H.
author2_role author
dc.contributor.author.fl_str_mv Braga,Ataualpa A. C.
Morgon,Nelson H.
dc.subject.por.fl_str_mv n-alkylamines
proton affinities
ONIOM
topic n-alkylamines
proton affinities
ONIOM
description The ONIOM method was used to calculate the proton affinities (PA) of n-alkylamines (CnH2n+1NH2, n = 3 to 6, 8, 10, 12, 14, 16 and 18). The calculations were carried out at several levels (HF, MP2, B3LYP, QCISD(T), ...) using Pople basis sets and at the QCISD(T) level using basis sets developed by the generator coordinate method (GCM) and adapted to effective core potentials. PAs were also obtained through the GCM and high level methods, like ONIOM[QCISD(T)/6-31+G(2df,p):MP2/6-31G+G(d,p))//ONIOM[MP2/6-31+G(d,p):HF/6-31G]. The average error using the GCM, with respect to experimental data, was 3.4 kJ mol-1.
publishDate 2006
dc.date.none.fl_str_mv 2006-04-01
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=S0100-40422006000200002
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000200002
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.1590/S0100-40422006000200002
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.29 n.2 2006
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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