Triazenos N-óxidos e seus complexos de Au(I) e Pd(II): uma abordagem no contexto da engenharia de cristais
Autor(a) principal: | |
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Data de Publicação: | 2018 |
Tipo de documento: | Tese |
Idioma: | por |
Título da fonte: | Biblioteca Digital de Teses e Dissertações do UFSM |
Texto Completo: | http://repositorio.ufsm.br/handle/1/14696 |
Resumo: | This work presents the synthesis of several molecular models, divided into four chapters, and which were strategically synthesized for application in Crystal Engineering. In the first chapter the synthesis of a series of 1-(4-halophenyl)-3-phenyltriazene-N1-oxides (1-4) is shown. This series together with 1-(phenyl)-3-phenyltriazene-N1-oxide (5) had their respective crystallization mechanisms evaluated using the supramolecular cluster as the demarcation of the study. Compounds 1 and 4 show crystallization in two main steps, while compounds 2 and 3 have three main steps. The process of crystallization for 5 occurs in three main stages. Normalized parameters were used to assisted in the interpretation of the crystallization process - NCG% (provides the percentage of topological contribution and energy) and NG/NC (provides the dominant parameter in the step). In addition, the interaction X∙∙∙π was specifically analyzed by geometric criteria and by QTAIM. It was demonstrated the existence of these interactions and observed as a consequence of a topological process and without important contributions to the formation of crystals. In the second chapter a series of unpublished Au(I) complexes (6-9) were synthesized, starting from 1-4. The compounds had their intramolecular interactions of type C-H···Au and Au···O evaluated by geometric criteria and by QTAIM. It was possible to confirm the interaction C-H···Au in the compounds and classifies them as anagostics. The Au···O interaction was distinct, presenting the lowest distance values reported in the literature. This interaction facilitated the occurrence of the CH ···Au interaction. In the third chapter a series of unpublished complexes {bis-[1-(4- halophenyl)-3-phenyltriazenidoyl-N-oxide-k2 N1, O4]palladium(II) (10-13) was synthesized from 1- 4, and had their respective crystallization mechanisms evaluated. All the compounds of the series presented crystallization mechanism in two main stages, involving formation of columns and their approximation. In the last chapter a series of organometallic complexes of Pd(II) (14-17), from 1-4, were synthesized. Their respective crystallization mechanisms were evaluated. Compound 14 exhibit crystallization mechanism occurring in two main steps while the others compounds occur in three steps. |
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2018-10-26T20:51:30Z2018-10-26T20:51:30Z2018-02-02http://repositorio.ufsm.br/handle/1/14696This work presents the synthesis of several molecular models, divided into four chapters, and which were strategically synthesized for application in Crystal Engineering. In the first chapter the synthesis of a series of 1-(4-halophenyl)-3-phenyltriazene-N1-oxides (1-4) is shown. This series together with 1-(phenyl)-3-phenyltriazene-N1-oxide (5) had their respective crystallization mechanisms evaluated using the supramolecular cluster as the demarcation of the study. Compounds 1 and 4 show crystallization in two main steps, while compounds 2 and 3 have three main steps. The process of crystallization for 5 occurs in three main stages. Normalized parameters were used to assisted in the interpretation of the crystallization process - NCG% (provides the percentage of topological contribution and energy) and NG/NC (provides the dominant parameter in the step). In addition, the interaction X∙∙∙π was specifically analyzed by geometric criteria and by QTAIM. It was demonstrated the existence of these interactions and observed as a consequence of a topological process and without important contributions to the formation of crystals. In the second chapter a series of unpublished Au(I) complexes (6-9) were synthesized, starting from 1-4. The compounds had their intramolecular interactions of type C-H···Au and Au···O evaluated by geometric criteria and by QTAIM. It was possible to confirm the interaction C-H···Au in the compounds and classifies them as anagostics. The Au···O interaction was distinct, presenting the lowest distance values reported in the literature. This interaction facilitated the occurrence of the CH ···Au interaction. In the third chapter a series of unpublished complexes {bis-[1-(4- halophenyl)-3-phenyltriazenidoyl-N-oxide-k2 N1, O4]palladium(II) (10-13) was synthesized from 1- 4, and had their respective crystallization mechanisms evaluated. All the compounds of the series presented crystallization mechanism in two main stages, involving formation of columns and their approximation. In the last chapter a series of organometallic complexes of Pd(II) (14-17), from 1-4, were synthesized. Their respective crystallization mechanisms were evaluated. Compound 14 exhibit crystallization mechanism occurring in two main steps while the others compounds occur in three steps.Este trabalho apresenta a síntese de diversos modelos moleculares, divididos em quatro capítulos, e que foram estrategicamente sintetizados para aplicação na Engenharia de Cristais. No primeiro capítulo é demonstrada a síntese de uma série de 1-(4-halofenil)-3-feniltriazeno- N1-óxidos (1-4). Essa série juntamente com o 1-(fenil)-3-feniltriazeno-N1-óxido (5) tiveram seus respectivos mecanismos de cristalização avaliados utilizando o cluster supramolecular como demarcação do estudo. Os compostos 1 e 4 mostram cristalização em duas etapas principais, enquanto os compostos 2 e 3 apresentam três etapas principais. Já o processo de cristalização para 5 ocorre em três etapas principais. Parâmetros normalizados foram utilizados para auxiliar na interpretação do processo de cristalização - NCG% (fornece a porcentagem de contribuição topológica e energética) e NG/NC (fornece o parâmetro dominante na etapa). Além disso, foi analisada especificamente a interação X∙∙∙π por critérios geométricos e por QTAIM. Foi demonstrada a existência destas interações e observadas como consequência de um processo topológico e sem contribuições importantes para a formação dos cristais. No segundo capítulo foram sintetizados uma série de complexos de Au(I) inéditos (6-9), a partir de 1-4. Os compostos tiveram suas interações intramoleculares do tipo C-H···Au e Au···O avaliadas por critérios geométricos e por QTAIM. Foi possível confirmar a interação C-H···Au nos compostos e classifica-las como anagósticas. A interação Au···O mostrou-se distinta, apresentando os menores valores de distância reportados na literatura. Esta interação propiciou a ocorrência da interação C-H···Au. No terceiro capítulo foram sintetizados uma série de complexos inéditos {bis-[1-(4-halofenil)-3-feniltriazenido N3-óxido-k2 N1, O4]paládio(II)} (10-13), a partir de 1-4, e tiveram seus respectivos mecanismos de cristalização avaliados. Todos os compostos da série apresentaram mecanismo de cristalização em duas etapas principais, envolvendo formação de colunas e a aproximação destas. No último capítulo foram sintetizados uma série de complexos organometálicos de Pd(II) (14-17), a partir de 1-4. Foram avaliados seus respectivos mecanismos de cristalização. O composto 14 apresentam mecanismo de cristalização ocorrendo em duas etapas principais enquanto os demais compostos ocorrem em três etapas.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPESporUniversidade 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/openAccessTriazeno N-óxidosMecanismo de cristalizaçãoEngenharia de cristais complexosQTAIMPaládio(II)Ouro(I)Triazene N-oxidesMechanism of crystallizationComplexCrystal engineeringQTAIMPalladium(II)Gold(I)CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICATriazenos N-óxidos e seus complexos de Au(I) e Pd(II): uma abordagem no contexto da engenharia de cristaisTriazenos N-oxides and its complexes of Au(I) and Pd(II): an approach in the context of crystal engineeringinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/doctoralThesisHörner, Manfredohttp://lattes.cnpq.br/8922528250830998Martins, Marcos Antonio Pintohttp://lattes.cnpq.br/6457412713967642Nunes, Fabio Souzahttp://lattes.cnpq.br/7117607785614286Bresolin, Leandrohttp://lattes.cnpq.br/3961672079507969Rocha, Gerd Bruno dahttp://lattes.cnpq.br/9404945858555096http://lattes.cnpq.br/9567867580686290Moraes, Guilherme Alves de1006000000006005997bd94-cd6e-43ac-8db1-93b1f40cc6849674ae83-9a32-4942-8450-c2f7fbd3d724a8bc3c8e-4034-458b-a211-6be4a0d7001b1d31e624-f12e-46f4-a13e-6fa5f0753caf67ed52a8-91fa-4e1a-b8bb-f266fe5782ce6807c011-6f1b-4f0e-b786-fc7d24e9ff02reponame:Biblioteca Digital de Teses e Dissertações do UFSMinstname:Universidade Federal de Santa Maria (UFSM)instacron:UFSMCC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; 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dc.title.por.fl_str_mv |
Triazenos N-óxidos e seus complexos de Au(I) e Pd(II): uma abordagem no contexto da engenharia de cristais |
dc.title.alternative.eng.fl_str_mv |
Triazenos N-oxides and its complexes of Au(I) and Pd(II): an approach in the context of crystal engineering |
title |
Triazenos N-óxidos e seus complexos de Au(I) e Pd(II): uma abordagem no contexto da engenharia de cristais |
spellingShingle |
Triazenos N-óxidos e seus complexos de Au(I) e Pd(II): uma abordagem no contexto da engenharia de cristais Moraes, Guilherme Alves de Triazeno N-óxidos Mecanismo de cristalização Engenharia de cristais complexos QTAIM Paládio(II) Ouro(I) Triazene N-oxides Mechanism of crystallization Complex Crystal engineering QTAIM Palladium(II) Gold(I) CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA |
title_short |
Triazenos N-óxidos e seus complexos de Au(I) e Pd(II): uma abordagem no contexto da engenharia de cristais |
title_full |
Triazenos N-óxidos e seus complexos de Au(I) e Pd(II): uma abordagem no contexto da engenharia de cristais |
title_fullStr |
Triazenos N-óxidos e seus complexos de Au(I) e Pd(II): uma abordagem no contexto da engenharia de cristais |
title_full_unstemmed |
Triazenos N-óxidos e seus complexos de Au(I) e Pd(II): uma abordagem no contexto da engenharia de cristais |
title_sort |
Triazenos N-óxidos e seus complexos de Au(I) e Pd(II): uma abordagem no contexto da engenharia de cristais |
author |
Moraes, Guilherme Alves de |
author_facet |
Moraes, Guilherme Alves de |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
Hörner, Manfredo |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/8922528250830998 |
dc.contributor.referee1.fl_str_mv |
Martins, Marcos Antonio Pinto |
dc.contributor.referee1Lattes.fl_str_mv |
http://lattes.cnpq.br/6457412713967642 |
dc.contributor.referee2.fl_str_mv |
Nunes, Fabio Souza |
dc.contributor.referee2Lattes.fl_str_mv |
http://lattes.cnpq.br/7117607785614286 |
dc.contributor.referee3.fl_str_mv |
Bresolin, Leandro |
dc.contributor.referee3Lattes.fl_str_mv |
http://lattes.cnpq.br/3961672079507969 |
dc.contributor.referee4.fl_str_mv |
Rocha, Gerd Bruno da |
dc.contributor.referee4Lattes.fl_str_mv |
http://lattes.cnpq.br/9404945858555096 |
dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/9567867580686290 |
dc.contributor.author.fl_str_mv |
Moraes, Guilherme Alves de |
contributor_str_mv |
Hörner, Manfredo Martins, Marcos Antonio Pinto Nunes, Fabio Souza Bresolin, Leandro Rocha, Gerd Bruno da |
dc.subject.por.fl_str_mv |
Triazeno N-óxidos Mecanismo de cristalização Engenharia de cristais complexos QTAIM Paládio(II) Ouro(I) |
topic |
Triazeno N-óxidos Mecanismo de cristalização Engenharia de cristais complexos QTAIM Paládio(II) Ouro(I) Triazene N-oxides Mechanism of crystallization Complex Crystal engineering QTAIM Palladium(II) Gold(I) CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA |
dc.subject.eng.fl_str_mv |
Triazene N-oxides Mechanism of crystallization Complex Crystal engineering QTAIM Palladium(II) Gold(I) |
dc.subject.cnpq.fl_str_mv |
CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA |
description |
This work presents the synthesis of several molecular models, divided into four chapters, and which were strategically synthesized for application in Crystal Engineering. In the first chapter the synthesis of a series of 1-(4-halophenyl)-3-phenyltriazene-N1-oxides (1-4) is shown. This series together with 1-(phenyl)-3-phenyltriazene-N1-oxide (5) had their respective crystallization mechanisms evaluated using the supramolecular cluster as the demarcation of the study. Compounds 1 and 4 show crystallization in two main steps, while compounds 2 and 3 have three main steps. The process of crystallization for 5 occurs in three main stages. Normalized parameters were used to assisted in the interpretation of the crystallization process - NCG% (provides the percentage of topological contribution and energy) and NG/NC (provides the dominant parameter in the step). In addition, the interaction X∙∙∙π was specifically analyzed by geometric criteria and by QTAIM. It was demonstrated the existence of these interactions and observed as a consequence of a topological process and without important contributions to the formation of crystals. In the second chapter a series of unpublished Au(I) complexes (6-9) were synthesized, starting from 1-4. The compounds had their intramolecular interactions of type C-H···Au and Au···O evaluated by geometric criteria and by QTAIM. It was possible to confirm the interaction C-H···Au in the compounds and classifies them as anagostics. The Au···O interaction was distinct, presenting the lowest distance values reported in the literature. This interaction facilitated the occurrence of the CH ···Au interaction. In the third chapter a series of unpublished complexes {bis-[1-(4- halophenyl)-3-phenyltriazenidoyl-N-oxide-k2 N1, O4]palladium(II) (10-13) was synthesized from 1- 4, and had their respective crystallization mechanisms evaluated. All the compounds of the series presented crystallization mechanism in two main stages, involving formation of columns and their approximation. In the last chapter a series of organometallic complexes of Pd(II) (14-17), from 1-4, were synthesized. Their respective crystallization mechanisms were evaluated. Compound 14 exhibit crystallization mechanism occurring in two main steps while the others compounds occur in three steps. |
publishDate |
2018 |
dc.date.accessioned.fl_str_mv |
2018-10-26T20:51:30Z |
dc.date.available.fl_str_mv |
2018-10-26T20:51:30Z |
dc.date.issued.fl_str_mv |
2018-02-02 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/doctoralThesis |
format |
doctoralThesis |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://repositorio.ufsm.br/handle/1/14696 |
url |
http://repositorio.ufsm.br/handle/1/14696 |
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 |
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UFSM |
institution |
UFSM |
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collection |
Biblioteca Digital de Teses e Dissertações do UFSM |
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bitstream.checksum.fl_str_mv |
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bitstream.checksumAlgorithm.fl_str_mv |
MD5 MD5 MD5 MD5 MD5 |
repository.name.fl_str_mv |
Biblioteca Digital de Teses e Dissertações do UFSM - Universidade Federal de Santa Maria (UFSM) |
repository.mail.fl_str_mv |
atendimento.sib@ufsm.br||tedebc@gmail.com |
_version_ |
1791086164012171264 |