A theoretical study of the inversion and rotation barriers in Methyl-substituted Amines

Detalhes bibliográficos
Autor(a) principal: Nascimento,Júnior
Data de Publicação: 2011
Outros Autores: Pelegrini,Marina, Ferrão,Luiz F. A, Roberto-Neto,Orlando, Machado,Francisco B. C
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Journal of the Brazilian Chemical Society (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532011000500022
Resumo: Barrier heights of the internal rotation and inversion motions of methylamine, dimethylamine and trimethylamine molecules were calculated with the CCSD(T)//B3LYP methodology in combination with the cc-pVTZ, cc-pVQZ, and cc-pCVTZ basis sets of Dunning. The complete basis set (CBS) extrapolation procedure and core-valence (CV) correlation effects are also examined to the barrier heights. Our best estimate results (CCSD(T)/CBS+CV//B3LYP/cc-pVQZ) are in very good agreement with the experimental data, indicating the use of this methodology to provide accurate predictions of structures and barrier heights for other systems
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spelling A theoretical study of the inversion and rotation barriers in Methyl-substituted Aminesenergy barriersmethylaminedimethylaminetrimethylamineCCSD//B3LYPBarrier heights of the internal rotation and inversion motions of methylamine, dimethylamine and trimethylamine molecules were calculated with the CCSD(T)//B3LYP methodology in combination with the cc-pVTZ, cc-pVQZ, and cc-pCVTZ basis sets of Dunning. The complete basis set (CBS) extrapolation procedure and core-valence (CV) correlation effects are also examined to the barrier heights. Our best estimate results (CCSD(T)/CBS+CV//B3LYP/cc-pVQZ) are in very good agreement with the experimental data, indicating the use of this methodology to provide accurate predictions of structures and barrier heights for other systemsSociedade Brasileira de Química2011-05-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532011000500022Journal of the Brazilian Chemical Society v.22 n.5 2011reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532011000500022info:eu-repo/semantics/openAccessNascimento,JúniorPelegrini,MarinaFerrão,Luiz F. ARoberto-Neto,OrlandoMachado,Francisco B. Ceng2011-05-16T00:00:00Zoai:scielo:S0103-50532011000500022Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2011-05-16T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv A theoretical study of the inversion and rotation barriers in Methyl-substituted Amines
title A theoretical study of the inversion and rotation barriers in Methyl-substituted Amines
spellingShingle A theoretical study of the inversion and rotation barriers in Methyl-substituted Amines
Nascimento,Júnior
energy barriers
methylamine
dimethylamine
trimethylamine
CCSD//B3LYP
title_short A theoretical study of the inversion and rotation barriers in Methyl-substituted Amines
title_full A theoretical study of the inversion and rotation barriers in Methyl-substituted Amines
title_fullStr A theoretical study of the inversion and rotation barriers in Methyl-substituted Amines
title_full_unstemmed A theoretical study of the inversion and rotation barriers in Methyl-substituted Amines
title_sort A theoretical study of the inversion and rotation barriers in Methyl-substituted Amines
author Nascimento,Júnior
author_facet Nascimento,Júnior
Pelegrini,Marina
Ferrão,Luiz F. A
Roberto-Neto,Orlando
Machado,Francisco B. C
author_role author
author2 Pelegrini,Marina
Ferrão,Luiz F. A
Roberto-Neto,Orlando
Machado,Francisco B. C
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Nascimento,Júnior
Pelegrini,Marina
Ferrão,Luiz F. A
Roberto-Neto,Orlando
Machado,Francisco B. C
dc.subject.por.fl_str_mv energy barriers
methylamine
dimethylamine
trimethylamine
CCSD//B3LYP
topic energy barriers
methylamine
dimethylamine
trimethylamine
CCSD//B3LYP
description Barrier heights of the internal rotation and inversion motions of methylamine, dimethylamine and trimethylamine molecules were calculated with the CCSD(T)//B3LYP methodology in combination with the cc-pVTZ, cc-pVQZ, and cc-pCVTZ basis sets of Dunning. The complete basis set (CBS) extrapolation procedure and core-valence (CV) correlation effects are also examined to the barrier heights. Our best estimate results (CCSD(T)/CBS+CV//B3LYP/cc-pVQZ) are in very good agreement with the experimental data, indicating the use of this methodology to provide accurate predictions of structures and barrier heights for other systems
publishDate 2011
dc.date.none.fl_str_mv 2011-05-01
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=S0103-50532011000500022
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532011000500022
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-50532011000500022
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 Journal of the Brazilian Chemical Society v.22 n.5 2011
reponame:Journal of the Brazilian Chemical Society (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Journal of the Brazilian Chemical Society (Online)
collection Journal of the Brazilian Chemical Society (Online)
repository.name.fl_str_mv Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv ||office@jbcs.sbq.org.br
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