Simulação de desdobramentos complexos de espectros de RMN de ¹H
Autor(a) principal: | |
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Data de Publicação: | 2006 |
Outros Autores: | , , , |
Tipo de documento: | Relatório |
Idioma: | por |
Título da fonte: | Química Nova (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000100029 |
Resumo: | Complex ¹H NMR spectra multiplets that cannot be easily understood by simple inspection are rather frequent in the daily work of the organic chemistry analyst. The multiple and excellent new techniques available from modern instruments usually provide satisfactory solutions, but there are still many cases where a simulation is necessary, at least to obtain a final confirmation. It is extremely convincing to see that a graph, obtained by calculations with chemical-shift and coupling-constant values only, can be virtually identical to the experimental spectrum. This paper describes a computer program to make such calculations. The program is free and can be downloaded from <A HREF="http://artemis.ffclrp.usp.br/NMR.htm">http://artemis.ffclrp.usp.br/NMR.htm</A> (click on SimEsp_NMR_Compil.zip). All routines are also available and may be used without any restrictions. The paper includes a fairly detailed discussion about how the calculations are made. |
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Simulação de desdobramentos complexos de espectros de RMN de ¹Hcomputer program1H NMRspectrum simulationComplex ¹H NMR spectra multiplets that cannot be easily understood by simple inspection are rather frequent in the daily work of the organic chemistry analyst. The multiple and excellent new techniques available from modern instruments usually provide satisfactory solutions, but there are still many cases where a simulation is necessary, at least to obtain a final confirmation. It is extremely convincing to see that a graph, obtained by calculations with chemical-shift and coupling-constant values only, can be virtually identical to the experimental spectrum. This paper describes a computer program to make such calculations. The program is free and can be downloaded from <A HREF="http://artemis.ffclrp.usp.br/NMR.htm">http://artemis.ffclrp.usp.br/NMR.htm</A> (click on SimEsp_NMR_Compil.zip). All routines are also available and may be used without any restrictions. The paper includes a fairly detailed discussion about how the calculations are made.Sociedade Brasileira de Química2006-02-01info:eu-repo/semantics/reportinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000100029Química Nova v.29 n.1 2006reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422006000100029info:eu-repo/semantics/openAccessConstantino,Mauricio GomesSilva,Gil Valdo José daHeleno,Vladimir Constantino GomesBorin,Ivana AparecidaCampos,Ivan P. de Arrudapor2006-03-03T00:00:00Zoai:scielo:S0100-40422006000100029Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2006-03-03T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Simulação de desdobramentos complexos de espectros de RMN de ¹H |
title |
Simulação de desdobramentos complexos de espectros de RMN de ¹H |
spellingShingle |
Simulação de desdobramentos complexos de espectros de RMN de ¹H Constantino,Mauricio Gomes computer program 1H NMR spectrum simulation |
title_short |
Simulação de desdobramentos complexos de espectros de RMN de ¹H |
title_full |
Simulação de desdobramentos complexos de espectros de RMN de ¹H |
title_fullStr |
Simulação de desdobramentos complexos de espectros de RMN de ¹H |
title_full_unstemmed |
Simulação de desdobramentos complexos de espectros de RMN de ¹H |
title_sort |
Simulação de desdobramentos complexos de espectros de RMN de ¹H |
author |
Constantino,Mauricio Gomes |
author_facet |
Constantino,Mauricio Gomes Silva,Gil Valdo José da Heleno,Vladimir Constantino Gomes Borin,Ivana Aparecida Campos,Ivan P. de Arruda |
author_role |
author |
author2 |
Silva,Gil Valdo José da Heleno,Vladimir Constantino Gomes Borin,Ivana Aparecida Campos,Ivan P. de Arruda |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Constantino,Mauricio Gomes Silva,Gil Valdo José da Heleno,Vladimir Constantino Gomes Borin,Ivana Aparecida Campos,Ivan P. de Arruda |
dc.subject.por.fl_str_mv |
computer program 1H NMR spectrum simulation |
topic |
computer program 1H NMR spectrum simulation |
description |
Complex ¹H NMR spectra multiplets that cannot be easily understood by simple inspection are rather frequent in the daily work of the organic chemistry analyst. The multiple and excellent new techniques available from modern instruments usually provide satisfactory solutions, but there are still many cases where a simulation is necessary, at least to obtain a final confirmation. It is extremely convincing to see that a graph, obtained by calculations with chemical-shift and coupling-constant values only, can be virtually identical to the experimental spectrum. This paper describes a computer program to make such calculations. The program is free and can be downloaded from <A HREF="http://artemis.ffclrp.usp.br/NMR.htm">http://artemis.ffclrp.usp.br/NMR.htm</A> (click on SimEsp_NMR_Compil.zip). All routines are also available and may be used without any restrictions. The paper includes a fairly detailed discussion about how the calculations are made. |
publishDate |
2006 |
dc.date.none.fl_str_mv |
2006-02-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/report |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
report |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000100029 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000100029 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.none.fl_str_mv |
10.1590/S0100-40422006000100029 |
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.1 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 |
_version_ |
1750318105008013312 |