Espectro infravermelho e análise conformacional do composto 3-fenil-2-oxo-1,2,3-oxatiazolidina

Detalhes bibliográficos
Autor(a) principal: Santos,Hélio F. dos
Data de Publicação: 1999
Outros Autores: Almeida,Wagner B. de, Val,Amélia M. G. do, Guimarães,Afonso C.
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000500017
Resumo: The infrared (IR) spectra of the four distict conformers located on the multidimensional potential energy surface (PES) for the 3-phenyl-1,2,3-oxathiazolidine 2-oxide compound have been calculated using the semiempirical quantum-mechanical method PM3. The band spectra are reported and compared directly with the experimental spectrum. The IR intensities are shown to be much more sensitive to conformational changes than the vibrational frequencies and so, the theoretical analysis of the IR spectrum can be used as a tool for helping in the elucidation of the structure of heterocyclic compounds.
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spelling Espectro infravermelho e análise conformacional do composto 3-fenil-2-oxo-1,2,3-oxatiazolidinainfraredoxathiazolidinesemiempiricalThe infrared (IR) spectra of the four distict conformers located on the multidimensional potential energy surface (PES) for the 3-phenyl-1,2,3-oxathiazolidine 2-oxide compound have been calculated using the semiempirical quantum-mechanical method PM3. The band spectra are reported and compared directly with the experimental spectrum. The IR intensities are shown to be much more sensitive to conformational changes than the vibrational frequencies and so, the theoretical analysis of the IR spectrum can be used as a tool for helping in the elucidation of the structure of heterocyclic compounds.Sociedade Brasileira de Química1999-09-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000500017Química Nova v.22 n.5 1999reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40421999000500017info:eu-repo/semantics/openAccessSantos,Hélio F. dosAlmeida,Wagner B. deVal,Amélia M. G. doGuimarães,Afonso C.por2000-02-04T00:00:00Zoai:scielo:S0100-40421999000500017Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2000-02-04T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Espectro infravermelho e análise conformacional do composto 3-fenil-2-oxo-1,2,3-oxatiazolidina
title Espectro infravermelho e análise conformacional do composto 3-fenil-2-oxo-1,2,3-oxatiazolidina
spellingShingle Espectro infravermelho e análise conformacional do composto 3-fenil-2-oxo-1,2,3-oxatiazolidina
Santos,Hélio F. dos
infrared
oxathiazolidine
semiempirical
title_short Espectro infravermelho e análise conformacional do composto 3-fenil-2-oxo-1,2,3-oxatiazolidina
title_full Espectro infravermelho e análise conformacional do composto 3-fenil-2-oxo-1,2,3-oxatiazolidina
title_fullStr Espectro infravermelho e análise conformacional do composto 3-fenil-2-oxo-1,2,3-oxatiazolidina
title_full_unstemmed Espectro infravermelho e análise conformacional do composto 3-fenil-2-oxo-1,2,3-oxatiazolidina
title_sort Espectro infravermelho e análise conformacional do composto 3-fenil-2-oxo-1,2,3-oxatiazolidina
author Santos,Hélio F. dos
author_facet Santos,Hélio F. dos
Almeida,Wagner B. de
Val,Amélia M. G. do
Guimarães,Afonso C.
author_role author
author2 Almeida,Wagner B. de
Val,Amélia M. G. do
Guimarães,Afonso C.
author2_role author
author
author
dc.contributor.author.fl_str_mv Santos,Hélio F. dos
Almeida,Wagner B. de
Val,Amélia M. G. do
Guimarães,Afonso C.
dc.subject.por.fl_str_mv infrared
oxathiazolidine
semiempirical
topic infrared
oxathiazolidine
semiempirical
description The infrared (IR) spectra of the four distict conformers located on the multidimensional potential energy surface (PES) for the 3-phenyl-1,2,3-oxathiazolidine 2-oxide compound have been calculated using the semiempirical quantum-mechanical method PM3. The band spectra are reported and compared directly with the experimental spectrum. The IR intensities are shown to be much more sensitive to conformational changes than the vibrational frequencies and so, the theoretical analysis of the IR spectrum can be used as a tool for helping in the elucidation of the structure of heterocyclic compounds.
publishDate 1999
dc.date.none.fl_str_mv 1999-09-01
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=S0100-40421999000500017
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000500017
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.1590/S0100-40421999000500017
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.22 n.5 1999
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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