Thermoanalytical, Spectroscopic and DFT Studies of Heavy Trivalent Lanthanides and Yttrium(III) with Oxamate as Ligand
Autor(a) principal: | |
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Data de Publicação: | 2017 |
Outros Autores: | , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Materials research (São Carlos. Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392017000400937 |
Resumo: | Solid-state LnL3∙nH2O complexes, where Ln stands for trivalent lanthanides (Tb to Lu) or yttrium(III) and L is oxamate (NH2COCO2-), have been synthesized. The characterization of the complexes was performed by using elemental analysis (EA), complexometric titration with EDTA, thermoanalytical techniques such as simultaneous thermogravimetry and differential scanning calorimetry (TG-DSC), evolved gas analysis (TG-FTIR), infrared spectroscopy (IR) and powder X-ray diffraction (XRPD). The results provided information about thermal behavior, crystallinity, stoichiometry, coordination sites, as well as the products released during thermal degradation of the complexes studied. Theoretical calculation of yttrium oxamate, as representative of all complexes was performed using density functional theory (DFT) for studying the molecular structure and vibrational spectrum of the investigated molecule in the ground state. The optimized geometrical parameters and theoretical vibrational spectrum obtained by DFT calculations are in good agreement with the experimental results. |
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Thermoanalytical, Spectroscopic and DFT Studies of Heavy Trivalent Lanthanides and Yttrium(III) with Oxamate as LigandLanthanidesOxamic acidThermal analysisDFT calculationsSolid-state LnL3∙nH2O complexes, where Ln stands for trivalent lanthanides (Tb to Lu) or yttrium(III) and L is oxamate (NH2COCO2-), have been synthesized. The characterization of the complexes was performed by using elemental analysis (EA), complexometric titration with EDTA, thermoanalytical techniques such as simultaneous thermogravimetry and differential scanning calorimetry (TG-DSC), evolved gas analysis (TG-FTIR), infrared spectroscopy (IR) and powder X-ray diffraction (XRPD). The results provided information about thermal behavior, crystallinity, stoichiometry, coordination sites, as well as the products released during thermal degradation of the complexes studied. Theoretical calculation of yttrium oxamate, as representative of all complexes was performed using density functional theory (DFT) for studying the molecular structure and vibrational spectrum of the investigated molecule in the ground state. The optimized geometrical parameters and theoretical vibrational spectrum obtained by DFT calculations are in good agreement with the experimental results.ABM, ABC, ABPol2017-08-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392017000400937Materials Research v.20 n.4 2017reponame:Materials research (São Carlos. Online)instname:Universidade Federal de São Carlos (UFSCAR)instacron:ABM ABC ABPOL10.1590/1980-5373-mr-2016-0633info:eu-repo/semantics/openAccessCaires,Flávio JuniorNunes,Wilhan Donizete GonçalvesGaglieri,CarolineNascimento,André Luiz Carneiro Soares doTeixeira,José AugustoZangaro,Geórgia Alvim CoelhoTreu-Filho,OswaldoIonashiro,Massaoeng2017-09-05T00:00:00Zoai:scielo:S1516-14392017000400937Revistahttp://www.scielo.br/mrPUBhttps://old.scielo.br/oai/scielo-oai.phpdedz@power.ufscar.br1980-53731516-1439opendoar:2017-09-05T00:00Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)false |
dc.title.none.fl_str_mv |
Thermoanalytical, Spectroscopic and DFT Studies of Heavy Trivalent Lanthanides and Yttrium(III) with Oxamate as Ligand |
title |
Thermoanalytical, Spectroscopic and DFT Studies of Heavy Trivalent Lanthanides and Yttrium(III) with Oxamate as Ligand |
spellingShingle |
Thermoanalytical, Spectroscopic and DFT Studies of Heavy Trivalent Lanthanides and Yttrium(III) with Oxamate as Ligand Caires,Flávio Junior Lanthanides Oxamic acid Thermal analysis DFT calculations |
title_short |
Thermoanalytical, Spectroscopic and DFT Studies of Heavy Trivalent Lanthanides and Yttrium(III) with Oxamate as Ligand |
title_full |
Thermoanalytical, Spectroscopic and DFT Studies of Heavy Trivalent Lanthanides and Yttrium(III) with Oxamate as Ligand |
title_fullStr |
Thermoanalytical, Spectroscopic and DFT Studies of Heavy Trivalent Lanthanides and Yttrium(III) with Oxamate as Ligand |
title_full_unstemmed |
Thermoanalytical, Spectroscopic and DFT Studies of Heavy Trivalent Lanthanides and Yttrium(III) with Oxamate as Ligand |
title_sort |
Thermoanalytical, Spectroscopic and DFT Studies of Heavy Trivalent Lanthanides and Yttrium(III) with Oxamate as Ligand |
author |
Caires,Flávio Junior |
author_facet |
Caires,Flávio Junior Nunes,Wilhan Donizete Gonçalves Gaglieri,Caroline Nascimento,André Luiz Carneiro Soares do Teixeira,José Augusto Zangaro,Geórgia Alvim Coelho Treu-Filho,Oswaldo Ionashiro,Massao |
author_role |
author |
author2 |
Nunes,Wilhan Donizete Gonçalves Gaglieri,Caroline Nascimento,André Luiz Carneiro Soares do Teixeira,José Augusto Zangaro,Geórgia Alvim Coelho Treu-Filho,Oswaldo Ionashiro,Massao |
author2_role |
author author author author author author author |
dc.contributor.author.fl_str_mv |
Caires,Flávio Junior Nunes,Wilhan Donizete Gonçalves Gaglieri,Caroline Nascimento,André Luiz Carneiro Soares do Teixeira,José Augusto Zangaro,Geórgia Alvim Coelho Treu-Filho,Oswaldo Ionashiro,Massao |
dc.subject.por.fl_str_mv |
Lanthanides Oxamic acid Thermal analysis DFT calculations |
topic |
Lanthanides Oxamic acid Thermal analysis DFT calculations |
description |
Solid-state LnL3∙nH2O complexes, where Ln stands for trivalent lanthanides (Tb to Lu) or yttrium(III) and L is oxamate (NH2COCO2-), have been synthesized. The characterization of the complexes was performed by using elemental analysis (EA), complexometric titration with EDTA, thermoanalytical techniques such as simultaneous thermogravimetry and differential scanning calorimetry (TG-DSC), evolved gas analysis (TG-FTIR), infrared spectroscopy (IR) and powder X-ray diffraction (XRPD). The results provided information about thermal behavior, crystallinity, stoichiometry, coordination sites, as well as the products released during thermal degradation of the complexes studied. Theoretical calculation of yttrium oxamate, as representative of all complexes was performed using density functional theory (DFT) for studying the molecular structure and vibrational spectrum of the investigated molecule in the ground state. The optimized geometrical parameters and theoretical vibrational spectrum obtained by DFT calculations are in good agreement with the experimental results. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-08-01 |
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=S1516-14392017000400937 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392017000400937 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/1980-5373-mr-2016-0633 |
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 |
ABM, ABC, ABPol |
publisher.none.fl_str_mv |
ABM, ABC, ABPol |
dc.source.none.fl_str_mv |
Materials Research v.20 n.4 2017 reponame:Materials research (São Carlos. Online) instname:Universidade Federal de São Carlos (UFSCAR) instacron:ABM ABC ABPOL |
instname_str |
Universidade Federal de São Carlos (UFSCAR) |
instacron_str |
ABM ABC ABPOL |
institution |
ABM ABC ABPOL |
reponame_str |
Materials research (São Carlos. Online) |
collection |
Materials research (São Carlos. Online) |
repository.name.fl_str_mv |
Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR) |
repository.mail.fl_str_mv |
dedz@power.ufscar.br |
_version_ |
1754212671055462400 |