Estudo teórico das propriedades fotocatalíticas das ftalocianinas
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 Física
|
Departamento: |
Física
|
País: |
Brasil
|
Palavras-chave em Português: | |
Palavras-chave em Inglês: | |
Área do conhecimento CNPq: | |
Link de acesso: | http://repositorio.ufsm.br/handle/1/16774 |
Resumo: | Phtalocyanines constitute a class of aromatic molecules that have been used by industry mainly as dyes or pigments. More recently different Phtalocyanine derivatives were synthesized and are been employed to fabricate electronic devices. The use of these molecules in devices requires the fine tuning of their electronic properties in order to the molecule be functional, in a process named functionalization. There are several forms to functionalize the Phtalocyanines, among them the adsorption of a metallic atom at their central ring. In this work we make an analysis on the effect of the adsorption of different metallic ions (Co, Cu, Fe, Ni, Zn) at the central ring of the Phtalocyanine. The density functional theory and its time dependent version have been used to determine the redox potentials and absorption spectra. Absorbance spectra were used in a time dependent version of DFT, TD-DFT (Time Dependent Density Functional Theory). Add a free base phthalocyanine structure by adding a level to its center sensing a shift in the absorption bands for the smallest wavelengths, except for the iron, because the internal side of iron is an unfolding of the absorption band. By adding a presence of the solvent, we notice a shift to a region of greater wavelength. It was noted that the efficiency in dichloromethane was higher than insidated by the presence of acetonitrile. In order to obtain the oxidation and reduction advantages, it is necessary to compare with the metal, with a Cobalt phthalocyanine being turned off for a photocatalysis of water molecule breakdown, taking into account all the requirements, while most metalophthalins revealed. A difference was found between the reduction and oxidation potentials obtained with acetonitrile and dichloromethane. |
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spelling |
2019-06-06T18:36:17Z2019-06-06T18:36:17Z2019-02-20http://repositorio.ufsm.br/handle/1/16774Phtalocyanines constitute a class of aromatic molecules that have been used by industry mainly as dyes or pigments. More recently different Phtalocyanine derivatives were synthesized and are been employed to fabricate electronic devices. The use of these molecules in devices requires the fine tuning of their electronic properties in order to the molecule be functional, in a process named functionalization. There are several forms to functionalize the Phtalocyanines, among them the adsorption of a metallic atom at their central ring. In this work we make an analysis on the effect of the adsorption of different metallic ions (Co, Cu, Fe, Ni, Zn) at the central ring of the Phtalocyanine. The density functional theory and its time dependent version have been used to determine the redox potentials and absorption spectra. Absorbance spectra were used in a time dependent version of DFT, TD-DFT (Time Dependent Density Functional Theory). Add a free base phthalocyanine structure by adding a level to its center sensing a shift in the absorption bands for the smallest wavelengths, except for the iron, because the internal side of iron is an unfolding of the absorption band. By adding a presence of the solvent, we notice a shift to a region of greater wavelength. It was noted that the efficiency in dichloromethane was higher than insidated by the presence of acetonitrile. In order to obtain the oxidation and reduction advantages, it is necessary to compare with the metal, with a Cobalt phthalocyanine being turned off for a photocatalysis of water molecule breakdown, taking into account all the requirements, while most metalophthalins revealed. A difference was found between the reduction and oxidation potentials obtained with acetonitrile and dichloromethane.As Ftalocianinas pertencem a uma classe de moléculas aromáticas que têm sido utilizadas principalmente como corantes ou pigmentos pela indústria. Nos últimos anos, diferentes derivados das Ftalocianinas foram sintetizados e têm sido empregados na construção de dispositivos eletrônicos. A utilização destas moléculas em dispositivos exige, na maioria das vezes, que suas propriedades eletrônicas sejam ajustadas, de modo à molécula tornar-se funcional. A esse processo denomina-se funcionalização. Existem muitas formas de se funcionalizar as Ftalocianinas, dentre elas está a alternativa de se adsorver um íon metálico em seu anel central. No presente trabalho é feita uma análise teórica sobre o efeito da inserção de diferentes íons metálicos (Co, Cu, Fe, Ni e Zn) sobre o anel central das Ftalocianinas. Foram obtidos os potenciais redox das ftalocianinas utilizando a Teoria do Funcional da Densidade. Os espectros de absorção foram obtidos utilizando a versão dependente do tempo da Teoria do Funcional da Densidade. Ao adicionarmos íons metálicos no centro da estrutura da ftalocianina percebemos um deslocamento nas bandas de absorção para menores comprimentos de onda, exceto para o caso do ferro, pois ao inserir o íon de ferro ocorreu um desdobramento da banda de absorção. Ao adicionarmos o solvente, percebemos um deslocamento para a região de maior comprimento de onda. Notou-se ainda que o deslocamento causado pelo diclorometano foi superior ao causado pela presença da acetonitrila. Para os potenciais de oxidação e redução percebemos diferenças significativas quanto ao íon metálico, sendo que a ftalocianina de Cobalto mostrou-se promissora para aplicação em processos de fotocatálise e para quebra da molécula de água para a produção de hidrogênio. As demais estruturas não se mostraram adequadas para esse processo. Observamos ainda uma diferença entre os potenciais obtidos com a acetonitrila e os potenciais obtidos com o diclorometano.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPESporUniversidade Federal de Santa MariaCentro de Ciências Naturais e ExatasPrograma de Pós-Graduação em FísicaUFSMBrasilFísicaAttribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessFtalocianinasMetaloftalocianinasTeoria do funcional da densidadePhthalocyaninesMetalophthalocyaninesDensity functional theoryCNPQ::CIENCIAS EXATAS E DA TERRA::FISICAEstudo teórico das propriedades fotocatalíticas das ftalocianinasTheoretical study of phthalocyanines photocatalitical propertiesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisPiquini, Paulo Cesarhttp://lattes.cnpq.br/4496249071363237Iglesias, Bernardo Almeidahttp://lattes.cnpq.br/4402375533322977Rupp, Caroline Jaskulskihttp://lattes.cnpq.br/2244372613117182http://lattes.cnpq.br/2859015391347575Lauermann, Sâmera Cristina100500000006600fd6922d3-ec6f-44ef-947e-a60a90ff96918d3d3cf6-2a11-43e6-9900-d4fa44b36eac483d6d0c-e419-454b-b413-1a51673258c3336c40cb-3ace-42bb-bef1-9a1ae2703068reponame:Manancial - Repositório Digital da UFSMinstname:Universidade Federal de Santa Maria (UFSM)instacron:UFSMCC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; 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dc.title.por.fl_str_mv |
Estudo teórico das propriedades fotocatalíticas das ftalocianinas |
dc.title.alternative.eng.fl_str_mv |
Theoretical study of phthalocyanines photocatalitical properties |
title |
Estudo teórico das propriedades fotocatalíticas das ftalocianinas |
spellingShingle |
Estudo teórico das propriedades fotocatalíticas das ftalocianinas Lauermann, Sâmera Cristina Ftalocianinas Metaloftalocianinas Teoria do funcional da densidade Phthalocyanines Metalophthalocyanines Density functional theory CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA |
title_short |
Estudo teórico das propriedades fotocatalíticas das ftalocianinas |
title_full |
Estudo teórico das propriedades fotocatalíticas das ftalocianinas |
title_fullStr |
Estudo teórico das propriedades fotocatalíticas das ftalocianinas |
title_full_unstemmed |
Estudo teórico das propriedades fotocatalíticas das ftalocianinas |
title_sort |
Estudo teórico das propriedades fotocatalíticas das ftalocianinas |
author |
Lauermann, Sâmera Cristina |
author_facet |
Lauermann, Sâmera Cristina |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
Piquini, Paulo Cesar |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/4496249071363237 |
dc.contributor.referee1.fl_str_mv |
Iglesias, Bernardo Almeida |
dc.contributor.referee1Lattes.fl_str_mv |
http://lattes.cnpq.br/4402375533322977 |
dc.contributor.referee2.fl_str_mv |
Rupp, Caroline Jaskulski |
dc.contributor.referee2Lattes.fl_str_mv |
http://lattes.cnpq.br/2244372613117182 |
dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/2859015391347575 |
dc.contributor.author.fl_str_mv |
Lauermann, Sâmera Cristina |
contributor_str_mv |
Piquini, Paulo Cesar Iglesias, Bernardo Almeida Rupp, Caroline Jaskulski |
dc.subject.por.fl_str_mv |
Ftalocianinas Metaloftalocianinas Teoria do funcional da densidade |
topic |
Ftalocianinas Metaloftalocianinas Teoria do funcional da densidade Phthalocyanines Metalophthalocyanines Density functional theory CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA |
dc.subject.eng.fl_str_mv |
Phthalocyanines Metalophthalocyanines Density functional theory |
dc.subject.cnpq.fl_str_mv |
CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA |
description |
Phtalocyanines constitute a class of aromatic molecules that have been used by industry mainly as dyes or pigments. More recently different Phtalocyanine derivatives were synthesized and are been employed to fabricate electronic devices. The use of these molecules in devices requires the fine tuning of their electronic properties in order to the molecule be functional, in a process named functionalization. There are several forms to functionalize the Phtalocyanines, among them the adsorption of a metallic atom at their central ring. In this work we make an analysis on the effect of the adsorption of different metallic ions (Co, Cu, Fe, Ni, Zn) at the central ring of the Phtalocyanine. The density functional theory and its time dependent version have been used to determine the redox potentials and absorption spectra. Absorbance spectra were used in a time dependent version of DFT, TD-DFT (Time Dependent Density Functional Theory). Add a free base phthalocyanine structure by adding a level to its center sensing a shift in the absorption bands for the smallest wavelengths, except for the iron, because the internal side of iron is an unfolding of the absorption band. By adding a presence of the solvent, we notice a shift to a region of greater wavelength. It was noted that the efficiency in dichloromethane was higher than insidated by the presence of acetonitrile. In order to obtain the oxidation and reduction advantages, it is necessary to compare with the metal, with a Cobalt phthalocyanine being turned off for a photocatalysis of water molecule breakdown, taking into account all the requirements, while most metalophthalins revealed. A difference was found between the reduction and oxidation potentials obtained with acetonitrile and dichloromethane. |
publishDate |
2019 |
dc.date.accessioned.fl_str_mv |
2019-06-06T18:36:17Z |
dc.date.available.fl_str_mv |
2019-06-06T18:36:17Z |
dc.date.issued.fl_str_mv |
2019-02-20 |
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/1/16774 |
url |
http://repositorio.ufsm.br/handle/1/16774 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.cnpq.fl_str_mv |
100500000006 |
dc.relation.confidence.fl_str_mv |
600 |
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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 Física |
dc.publisher.initials.fl_str_mv |
UFSM |
dc.publisher.country.fl_str_mv |
Brasil |
dc.publisher.department.fl_str_mv |
Física |
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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