Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations

Detalhes bibliográficos
Autor(a) principal: Ferreira,Glaucio B.
Data de Publicação: 2004
Outros Autores: Comerlato,Nadia M., Wardell,James L., Hollauer,Eduardo
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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spelling 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
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