Espectro infravermelho e análise conformacional do composto 3-fenil-2-oxo-1,2,3-oxatiazolidina
Autor(a) principal: | |
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Data de Publicação: | 1999 |
Outros Autores: | , , |
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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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 |
_version_ |
1750318101229993984 |