Estudo sobre a versatilidade do caráter metálico do elemento telúrio contido em sistemas moleculares
Ano de defesa: | 2019 |
---|---|
Autor(a) principal: | |
Orientador(a): | |
Banca de defesa: | , |
Tipo de documento: | Dissertação |
Tipo de acesso: | Acesso aberto |
Idioma: | por |
Instituição de defesa: |
Universidade Federal de Santa Maria
Centro de Ciências Naturais e Exatas |
Programa de Pós-Graduação: |
Programa de Pós-Graduação em Química
|
Departamento: |
Química
|
País: |
Brasil
|
Palavras-chave em Português: | |
Palavras-chave em Inglês: | |
Área do conhecimento CNPq: | |
Link de acesso: | http://repositorio.ufsm.br/handle/1/19188 |
Resumo: | This work presents the synthesis and detailed structural analysis of a series of new complex salts of organotellurium halides with an emphasis on exploring the versatility of the metallic character of the tellurium atom, which exerts different functions, being able to act as cation teluronium or telurate anion. In addition, some of the compounds synthesized are complex salts valence mixed with TeII and TeIV species, such as the compounds [MesTeII(tu)]+[PhTeIVBr4]- (1), [MesTeII(tu)]+[PhTeIVI4]- (2), [PhTeII(tu)2]+[PhTeIVI4]- (4), where Ph = phenyl, Mes = mesityl and tu = thiourea. The compound PhTeII(tu)I (3) was treated with an excess of tin tetraiodide and thiourea to generate the inedited compounds 4 and [I(tu)2]+[PhTeIVI4]- (5). The inedited compound [PhTeIVS2CN(Et2)I]+ [PhTeIVI4]- (6), represents the first complex salt of aryltelurium using the dithiocarbamate ligand. Auxiliary binders containing the sulfur atom were used for the stabilization of the cationic fragments. The synthetic methodology employed was the one-pot reaction system to obtain all compounds present in this work. In order to better understand the nature of the interactions involved in the sphere of coordination of the tellurium atoms and the tendency of the telurate anions to self-assembly, calculations of the theory of the functional density (DFT) and subsequent topological analysis of the distribution of the electronic density based on the quantum theory of atoms in molecules (QTAIM) with the aid of the X-ray experiment for compounds 1 to 5. Besides that, spectroscopic techniques corroborated for the elucidation of molecular characteristics. |
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Biblioteca Digital de Teses e Dissertações do UFSM |
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2019-12-19T14:07:38Z2019-12-19T14:07:38Z2019-07-26http://repositorio.ufsm.br/handle/1/19188This work presents the synthesis and detailed structural analysis of a series of new complex salts of organotellurium halides with an emphasis on exploring the versatility of the metallic character of the tellurium atom, which exerts different functions, being able to act as cation teluronium or telurate anion. In addition, some of the compounds synthesized are complex salts valence mixed with TeII and TeIV species, such as the compounds [MesTeII(tu)]+[PhTeIVBr4]- (1), [MesTeII(tu)]+[PhTeIVI4]- (2), [PhTeII(tu)2]+[PhTeIVI4]- (4), where Ph = phenyl, Mes = mesityl and tu = thiourea. The compound PhTeII(tu)I (3) was treated with an excess of tin tetraiodide and thiourea to generate the inedited compounds 4 and [I(tu)2]+[PhTeIVI4]- (5). The inedited compound [PhTeIVS2CN(Et2)I]+ [PhTeIVI4]- (6), represents the first complex salt of aryltelurium using the dithiocarbamate ligand. Auxiliary binders containing the sulfur atom were used for the stabilization of the cationic fragments. The synthetic methodology employed was the one-pot reaction system to obtain all compounds present in this work. In order to better understand the nature of the interactions involved in the sphere of coordination of the tellurium atoms and the tendency of the telurate anions to self-assembly, calculations of the theory of the functional density (DFT) and subsequent topological analysis of the distribution of the electronic density based on the quantum theory of atoms in molecules (QTAIM) with the aid of the X-ray experiment for compounds 1 to 5. Besides that, spectroscopic techniques corroborated for the elucidation of molecular characteristics.Este trabalho apresenta a síntese e análise estrutural detalhada de uma série de novos sais complexos de haletos de organotelúrio com ênfase em explorar a versatilidade do caráter metálico do átomo de telúrio, o qual exerce diferentes funções, podendo atuar como cátion telurônio ou ânion telurato. Além disso, alguns dos compostos sintetizados tratam-se de sais complexos de valência mista, com espécies de TeII e TeIV, como é o caso dos compostos [MesTeII(tu)]+[PhTeIVBr4]- (1), [MesTeII(tu)]+[PhTeIVI4]- (2), [PhTeII(tu)2]+[PhTeIVI4]- (4), onde Ph= fenil, Mes= mesitil e tu= tioureia. O composto PhTeII(tu)I (3) foi tratado com um excesso de tetraiodeto de estanho e tioureia para a geração dos compostos inéditos 4 e [I(tu)2]+[PhTeIVI4]- (5). O composto inédito [PhTeIVS2CN(Et2)I]+[PhTeIVI4]- (6), representa o primeiro sal complexo de ariltelúrio utilizando o ligante ditiocarbamato. Utilizaram-se ligantes auxiliares contendo o átomo de enxofre para a estabilização dos fragmentos catiônicos. A metodologia sintética empregada foi o sistema one pot de reação para a obtenção de todos compostos presentes neste trabalho. A fim de compreender melhor a natureza das interações em volta da esfera de coordenação dos átomos de telúrio e a tendência dos ânions teluratos se auto organizarem, foram realizados cálculos da teoria do funcional de densidade (DFT) e subsequente análise topológica da distribuição da densidade eletrônica baseada na teoria quântica dos átomos em moléculas (QTAIM) com o auxílio do experimento de raios X para os compostos 1 ao 5. Além disso, técnicas espectroscópicas corroboraram para a elucidação de características moleculares.Conselho Nacional de Pesquisa e Desenvolvimento Científico e Tecnológico - CNPqporUniversidade Federal de Santa MariaCentro de Ciências Naturais e ExatasPrograma de Pós-Graduação em QuímicaUFSMBrasilQuímicaAttribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessHaletos de ariltelúrioCaráter metálicoLigações não covalentesDifração de raios XQTAIMAryltelurium halidesMetallic characterNon-covalent bondsX-ray diffractionCNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICAEstudo sobre a versatilidade do caráter metálico do elemento telúrio contido em sistemas molecularesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisLang, Ernesto Schulzhttp://lattes.cnpq.br/4481982189769819Horner, ManfredoVargas, Jaqueline Pintohttp://lattes.cnpq.br/2927700876012801Squizani, Fatimahttp://lattes.cnpq.br/1060502818943139http://lattes.cnpq.br/9467097076660034Londero, Ana Júlia Zimmermann1006000000006000c9d7568-d5c4-466d-b807-0125a7d37b974172f1f9-7b5e-43a6-bcd4-05c9f093a174dc4b124d-b429-4a93-af03-018aea16fecb865cc6b8-a659-44f6-844c-8c28a8f467986c576d48-34e1-4008-b46b-a68350c55a17reponame:Biblioteca Digital de Teses e Dissertações do UFSMinstname:Universidade Federal de Santa Maria (UFSM)instacron:UFSMORIGINALDIS_PPGQUIMICA_2019_LONDERO_ANA.pdfDIS_PPGQUIMICA_2019_LONDERO_ANA.pdfDissertação de Mestradoapplication/pdf9577443http://repositorio.ufsm.br/bitstream/1/19188/1/DIS_PPGQUIMICA_2019_LONDERO_ANA.pdf846b28a4bac6854109c680d966127d7fMD51CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; 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dc.title.por.fl_str_mv |
Estudo sobre a versatilidade do caráter metálico do elemento telúrio contido em sistemas moleculares |
title |
Estudo sobre a versatilidade do caráter metálico do elemento telúrio contido em sistemas moleculares |
spellingShingle |
Estudo sobre a versatilidade do caráter metálico do elemento telúrio contido em sistemas moleculares Londero, Ana Júlia Zimmermann Haletos de ariltelúrio Caráter metálico Ligações não covalentes Difração de raios X QTAIM Aryltelurium halides Metallic character Non-covalent bonds X-ray diffraction CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA |
title_short |
Estudo sobre a versatilidade do caráter metálico do elemento telúrio contido em sistemas moleculares |
title_full |
Estudo sobre a versatilidade do caráter metálico do elemento telúrio contido em sistemas moleculares |
title_fullStr |
Estudo sobre a versatilidade do caráter metálico do elemento telúrio contido em sistemas moleculares |
title_full_unstemmed |
Estudo sobre a versatilidade do caráter metálico do elemento telúrio contido em sistemas moleculares |
title_sort |
Estudo sobre a versatilidade do caráter metálico do elemento telúrio contido em sistemas moleculares |
author |
Londero, Ana Júlia Zimmermann |
author_facet |
Londero, Ana Júlia Zimmermann |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
Lang, Ernesto Schulz |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/4481982189769819 |
dc.contributor.advisor-co1.fl_str_mv |
Horner, Manfredo |
dc.contributor.referee1.fl_str_mv |
Vargas, Jaqueline Pinto |
dc.contributor.referee1Lattes.fl_str_mv |
http://lattes.cnpq.br/2927700876012801 |
dc.contributor.referee2.fl_str_mv |
Squizani, Fatima |
dc.contributor.referee2Lattes.fl_str_mv |
http://lattes.cnpq.br/1060502818943139 |
dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/9467097076660034 |
dc.contributor.author.fl_str_mv |
Londero, Ana Júlia Zimmermann |
contributor_str_mv |
Lang, Ernesto Schulz Horner, Manfredo Vargas, Jaqueline Pinto Squizani, Fatima |
dc.subject.por.fl_str_mv |
Haletos de ariltelúrio Caráter metálico Ligações não covalentes Difração de raios X QTAIM |
topic |
Haletos de ariltelúrio Caráter metálico Ligações não covalentes Difração de raios X QTAIM Aryltelurium halides Metallic character Non-covalent bonds X-ray diffraction CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA |
dc.subject.eng.fl_str_mv |
Aryltelurium halides Metallic character Non-covalent bonds X-ray diffraction |
dc.subject.cnpq.fl_str_mv |
CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA |
description |
This work presents the synthesis and detailed structural analysis of a series of new complex salts of organotellurium halides with an emphasis on exploring the versatility of the metallic character of the tellurium atom, which exerts different functions, being able to act as cation teluronium or telurate anion. In addition, some of the compounds synthesized are complex salts valence mixed with TeII and TeIV species, such as the compounds [MesTeII(tu)]+[PhTeIVBr4]- (1), [MesTeII(tu)]+[PhTeIVI4]- (2), [PhTeII(tu)2]+[PhTeIVI4]- (4), where Ph = phenyl, Mes = mesityl and tu = thiourea. The compound PhTeII(tu)I (3) was treated with an excess of tin tetraiodide and thiourea to generate the inedited compounds 4 and [I(tu)2]+[PhTeIVI4]- (5). The inedited compound [PhTeIVS2CN(Et2)I]+ [PhTeIVI4]- (6), represents the first complex salt of aryltelurium using the dithiocarbamate ligand. Auxiliary binders containing the sulfur atom were used for the stabilization of the cationic fragments. The synthetic methodology employed was the one-pot reaction system to obtain all compounds present in this work. In order to better understand the nature of the interactions involved in the sphere of coordination of the tellurium atoms and the tendency of the telurate anions to self-assembly, calculations of the theory of the functional density (DFT) and subsequent topological analysis of the distribution of the electronic density based on the quantum theory of atoms in molecules (QTAIM) with the aid of the X-ray experiment for compounds 1 to 5. Besides that, spectroscopic techniques corroborated for the elucidation of molecular characteristics. |
publishDate |
2019 |
dc.date.accessioned.fl_str_mv |
2019-12-19T14:07:38Z |
dc.date.available.fl_str_mv |
2019-12-19T14:07:38Z |
dc.date.issued.fl_str_mv |
2019-07-26 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/masterThesis |
format |
masterThesis |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://repositorio.ufsm.br/handle/1/19188 |
url |
http://repositorio.ufsm.br/handle/1/19188 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.cnpq.fl_str_mv |
100600000000 |
dc.relation.confidence.fl_str_mv |
600 |
dc.relation.authority.fl_str_mv |
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dc.rights.driver.fl_str_mv |
Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
Universidade Federal de Santa Maria Centro de Ciências Naturais e Exatas |
dc.publisher.program.fl_str_mv |
Programa de Pós-Graduação em Química |
dc.publisher.initials.fl_str_mv |
UFSM |
dc.publisher.country.fl_str_mv |
Brasil |
dc.publisher.department.fl_str_mv |
Química |
publisher.none.fl_str_mv |
Universidade Federal de Santa Maria Centro de Ciências Naturais e Exatas |
dc.source.none.fl_str_mv |
reponame:Biblioteca Digital de Teses e Dissertações do UFSM instname:Universidade Federal de Santa Maria (UFSM) instacron:UFSM |
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Universidade Federal de Santa Maria (UFSM) |
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UFSM |
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UFSM |
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Biblioteca Digital de Teses e Dissertações do UFSM |
collection |
Biblioteca Digital de Teses e Dissertações do UFSM |
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