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: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1590/1980-5373-MR-2016-0633 http://hdl.handle.net/11449/179178 |
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 LigandDFT calculationsLanthanidesOxamic acidThermal analysisSolid-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.Faculdade de Ciências Universidade Estadual Paulista Júlio de Mesquita Filho - UNESPInstituto de Química Universidade Estadual Paulista Júlio de Mesquita Filho - UNESPFaculdade de Ciências Universidade Estadual Paulista Júlio de Mesquita Filho - UNESPInstituto de Química Universidade Estadual Paulista Júlio de Mesquita Filho - UNESPUniversidade Estadual Paulista (Unesp)Caires, Flávio Junior [UNESP]Nunes, Wilhan Donizete Gonçalves [UNESP]Gaglieri, Caroline [UNESP]Do Nascimento, André Luiz Carneiro Soares [UNESP]Teixeira, José Augusto [UNESP]Zangaro, Geórgia Alvim Coelho [UNESP]Treu-Filho, Oswaldo [UNESP]Ionashiro, Massao [UNESP]2018-12-11T17:34:06Z2018-12-11T17:34:06Z2017-07-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article937-944application/pdfhttp://dx.doi.org/10.1590/1980-5373-MR-2016-0633Materials Research, v. 20, n. 4, p. 937-944, 2017.1516-1439http://hdl.handle.net/11449/17917810.1590/1980-5373-MR-2016-0633S1516-143920170004009372-s2.0-85029499558S1516-14392017000400937.pdf8460531302083773Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengMaterials Research0,398info:eu-repo/semantics/openAccess2023-12-14T06:17:10Zoai:repositorio.unesp.br:11449/179178Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462023-12-14T06:17:10Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)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 [UNESP] DFT calculations Lanthanides Oxamic acid Thermal analysis |
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 [UNESP] |
author_facet |
Caires, Flávio Junior [UNESP] Nunes, Wilhan Donizete Gonçalves [UNESP] Gaglieri, Caroline [UNESP] Do Nascimento, André Luiz Carneiro Soares [UNESP] Teixeira, José Augusto [UNESP] Zangaro, Geórgia Alvim Coelho [UNESP] Treu-Filho, Oswaldo [UNESP] Ionashiro, Massao [UNESP] |
author_role |
author |
author2 |
Nunes, Wilhan Donizete Gonçalves [UNESP] Gaglieri, Caroline [UNESP] Do Nascimento, André Luiz Carneiro Soares [UNESP] Teixeira, José Augusto [UNESP] Zangaro, Geórgia Alvim Coelho [UNESP] Treu-Filho, Oswaldo [UNESP] Ionashiro, Massao [UNESP] |
author2_role |
author author author author author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Caires, Flávio Junior [UNESP] Nunes, Wilhan Donizete Gonçalves [UNESP] Gaglieri, Caroline [UNESP] Do Nascimento, André Luiz Carneiro Soares [UNESP] Teixeira, José Augusto [UNESP] Zangaro, Geórgia Alvim Coelho [UNESP] Treu-Filho, Oswaldo [UNESP] Ionashiro, Massao [UNESP] |
dc.subject.por.fl_str_mv |
DFT calculations Lanthanides Oxamic acid Thermal analysis |
topic |
DFT calculations Lanthanides Oxamic acid Thermal analysis |
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 |
2017-07-01 2018-12-11T17:34:06Z 2018-12-11T17:34:06Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1590/1980-5373-MR-2016-0633 Materials Research, v. 20, n. 4, p. 937-944, 2017. 1516-1439 http://hdl.handle.net/11449/179178 10.1590/1980-5373-MR-2016-0633 S1516-14392017000400937 2-s2.0-85029499558 S1516-14392017000400937.pdf 8460531302083773 |
url |
http://dx.doi.org/10.1590/1980-5373-MR-2016-0633 http://hdl.handle.net/11449/179178 |
identifier_str_mv |
Materials Research, v. 20, n. 4, p. 937-944, 2017. 1516-1439 10.1590/1980-5373-MR-2016-0633 S1516-14392017000400937 2-s2.0-85029499558 S1516-14392017000400937.pdf 8460531302083773 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Materials Research 0,398 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
937-944 application/pdf |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1803046938276265984 |