Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations
Autor(a) principal: | |
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Data de Publicação: | 2004 |
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=S0103-50532004000600025 |
Resumo: | This work reports a theoretical-experimental investigation of the infrared/Raman vibrational spectra of several metal 1,3-dithole-2-thione-4,5-dithiolate (dmit) complexes; [NEt4]2[Zn(dmit)2], [NEt4][Sb(dmit)2] and [NEt4][Bi(dmit)2]. IR/Raman spectra of all the solids and the solution IR spectrum of [NEt4]2[Zn(dmit)2] were recorded from 4000 to 100 cm-1. Two regions were clearly identified: below 380 cm-1, the modes presented significant metal-ligand contributions, and above, the modes indicated major ligand contributions. IR/Raman spectra of NEt4Br have also been recorded. The vibrational bands have been assigned starting from the analysis of related compounds, of previous published spectra and compared to several ECPs (SBK, Stuttgart), basis sets (with and without functions d) and methodologies (RHF, MP2 and DFT). Geometries, frequencies and intensities were calculated and compared to the experimental frequencies seeking secure assignment. Thus, an excellent agreement was obtained for several experimental bands. |
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Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculationsIRRamanab initioRHFDFTMP2dmit complexesZnSbBiThis work reports a theoretical-experimental investigation of the infrared/Raman vibrational spectra of several metal 1,3-dithole-2-thione-4,5-dithiolate (dmit) complexes; [NEt4]2[Zn(dmit)2], [NEt4][Sb(dmit)2] and [NEt4][Bi(dmit)2]. IR/Raman spectra of all the solids and the solution IR spectrum of [NEt4]2[Zn(dmit)2] were recorded from 4000 to 100 cm-1. Two regions were clearly identified: below 380 cm-1, the modes presented significant metal-ligand contributions, and above, the modes indicated major ligand contributions. IR/Raman spectra of NEt4Br have also been recorded. The vibrational bands have been assigned starting from the analysis of related compounds, of previous published spectra and compared to several ECPs (SBK, Stuttgart), basis sets (with and without functions d) and methodologies (RHF, MP2 and DFT). Geometries, frequencies and intensities were calculated and compared to the experimental frequencies seeking secure assignment. Thus, an excellent agreement was obtained for several experimental bands.Sociedade Brasileira de Química2004-12-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000600025Journal of the Brazilian Chemical Society v.15 n.6 2004reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532004000600025info:eu-repo/semantics/openAccessFerreira,Glaucio B.Comerlato,Nadia M.Wardell,James L.Hollauer,Eduardoeng2005-01-24T00:00:00Zoai:scielo:S0103-50532004000600025Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2005-01-24T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations |
title |
Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations |
spellingShingle |
Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations Ferreira,Glaucio B. IR Raman ab initio RHF DFT MP2 dmit complexes Zn Sb Bi |
title_short |
Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations |
title_full |
Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations |
title_fullStr |
Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations |
title_full_unstemmed |
Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations |
title_sort |
Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations |
author |
Ferreira,Glaucio B. |
author_facet |
Ferreira,Glaucio B. Comerlato,Nadia M. Wardell,James L. Hollauer,Eduardo |
author_role |
author |
author2 |
Comerlato,Nadia M. Wardell,James L. Hollauer,Eduardo |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Ferreira,Glaucio B. Comerlato,Nadia M. Wardell,James L. Hollauer,Eduardo |
dc.subject.por.fl_str_mv |
IR Raman ab initio RHF DFT MP2 dmit complexes Zn Sb Bi |
topic |
IR Raman ab initio RHF DFT MP2 dmit complexes Zn Sb Bi |
description |
This work reports a theoretical-experimental investigation of the infrared/Raman vibrational spectra of several metal 1,3-dithole-2-thione-4,5-dithiolate (dmit) complexes; [NEt4]2[Zn(dmit)2], [NEt4][Sb(dmit)2] and [NEt4][Bi(dmit)2]. IR/Raman spectra of all the solids and the solution IR spectrum of [NEt4]2[Zn(dmit)2] were recorded from 4000 to 100 cm-1. Two regions were clearly identified: below 380 cm-1, the modes presented significant metal-ligand contributions, and above, the modes indicated major ligand contributions. IR/Raman spectra of NEt4Br have also been recorded. The vibrational bands have been assigned starting from the analysis of related compounds, of previous published spectra and compared to several ECPs (SBK, Stuttgart), basis sets (with and without functions d) and methodologies (RHF, MP2 and DFT). Geometries, frequencies and intensities were calculated and compared to the experimental frequencies seeking secure assignment. Thus, an excellent agreement was obtained for several experimental bands. |
publishDate |
2004 |
dc.date.none.fl_str_mv |
2004-12-01 |
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=S0103-50532004000600025 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000600025 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-50532004000600025 |
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.15 n.6 2004 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_ |
1750318166110633984 |