Structural and electronic information on two solid iminophosphoranes, obtained from NMR
Autor(a) principal: | |
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Data de Publicação: | 1999 |
Outros Autores: | , , |
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=S0103-50531999000400006 |
Resumo: | Phosphorus-31 and carbon-13 CPMAS NMR spectra have been obtained for imino(triphenyl)phosphorane and amino(triphenyl)phosphonium bromide. Detailed analysis yields information about the 31P shielding tensor and the 14N quadrupole coupling tensor. The static 31P spectrum of the bromide was also analysed in terms of the relevant tensors. Ab initio calculations at the hf/6-31g* level reproduce the observed data well, except for the isotropic shifts, which require a larger basis set and/or higher level of theory. The orientations of the tensors in the molecular frame are derived for the bromide from the calculations. |
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Structural and electronic information on two solid iminophosphoranes, obtained from NMRmagic-angle spinningiminophosphoraneab initio calculationshielding tensorPhosphorus-31 and carbon-13 CPMAS NMR spectra have been obtained for imino(triphenyl)phosphorane and amino(triphenyl)phosphonium bromide. Detailed analysis yields information about the 31P shielding tensor and the 14N quadrupole coupling tensor. The static 31P spectrum of the bromide was also analysed in terms of the relevant tensors. Ab initio calculations at the hf/6-31g* level reproduce the observed data well, except for the isotropic shifts, which require a larger basis set and/or higher level of theory. The orientations of the tensors in the molecular frame are derived for the bromide from the calculations.Sociedade Brasileira de Química1999-08-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50531999000400006Journal of the Brazilian Chemical Society v.10 n.4 1999reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50531999000400006info:eu-repo/semantics/openAccessCherryman,Julian C.Harris,Robin K.Davidson,Matthew G.Price,Richard D.eng2001-06-21T00:00:00Zoai:scielo:S0103-50531999000400006Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2001-06-21T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Structural and electronic information on two solid iminophosphoranes, obtained from NMR |
title |
Structural and electronic information on two solid iminophosphoranes, obtained from NMR |
spellingShingle |
Structural and electronic information on two solid iminophosphoranes, obtained from NMR Cherryman,Julian C. magic-angle spinning iminophosphorane ab initio calculation shielding tensor |
title_short |
Structural and electronic information on two solid iminophosphoranes, obtained from NMR |
title_full |
Structural and electronic information on two solid iminophosphoranes, obtained from NMR |
title_fullStr |
Structural and electronic information on two solid iminophosphoranes, obtained from NMR |
title_full_unstemmed |
Structural and electronic information on two solid iminophosphoranes, obtained from NMR |
title_sort |
Structural and electronic information on two solid iminophosphoranes, obtained from NMR |
author |
Cherryman,Julian C. |
author_facet |
Cherryman,Julian C. Harris,Robin K. Davidson,Matthew G. Price,Richard D. |
author_role |
author |
author2 |
Harris,Robin K. Davidson,Matthew G. Price,Richard D. |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Cherryman,Julian C. Harris,Robin K. Davidson,Matthew G. Price,Richard D. |
dc.subject.por.fl_str_mv |
magic-angle spinning iminophosphorane ab initio calculation shielding tensor |
topic |
magic-angle spinning iminophosphorane ab initio calculation shielding tensor |
description |
Phosphorus-31 and carbon-13 CPMAS NMR spectra have been obtained for imino(triphenyl)phosphorane and amino(triphenyl)phosphonium bromide. Detailed analysis yields information about the 31P shielding tensor and the 14N quadrupole coupling tensor. The static 31P spectrum of the bromide was also analysed in terms of the relevant tensors. Ab initio calculations at the hf/6-31g* level reproduce the observed data well, except for the isotropic shifts, which require a larger basis set and/or higher level of theory. The orientations of the tensors in the molecular frame are derived for the bromide from the calculations. |
publishDate |
1999 |
dc.date.none.fl_str_mv |
1999-08-01 |
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=S0103-50531999000400006 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50531999000400006 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-50531999000400006 |
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.10 n.4 1999 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 |
_version_ |
1750318163776503808 |