Estudo de sistemas de európio trivalente aplicados no desenvolvimento de materiais luminescentes

Detalhes bibliográficos
Autor(a) principal: Jesus, Larissa Tavares de
Data de Publicação: 2022
Tipo de documento: Tese
Idioma: por
Título da fonte: Repositório Institucional da UFS
Texto Completo: http://ri.ufs.br/jspui/handle/riufs/15825
Resumo: Systems containing lanthanide ions have attracted great attention from the scientific community due to their wide field of applications, ranging from biomedicine to optical use. The investigation of applications of these structures represents a large area of research, either through experimental or theoretical means, mainly with regard to the luminescent properties, due to the unique characteristics that lanthanides present. Theoretical tools can provide useful information for the understanding of phenomena that are not explained experimentally as well as assist in the design of new systems. In this context, the present work aims to study the luminescent properties of different systems using semi-empirical methodologies, such as the Sparkle models, the INDO/S-CIS method, the Judd-Ofelt theory and the energy transfer models proposed by Malta and contributors. The theories and models used to deal with the spectroscopic properties of these systems are implemented in the computational package LUMPAC – Luminescence Package, which was used in this study. Initially, the evaluation of the prediction capacity of the structures containing the trivalent europium lanthanide ion was carried out, for this, the methods Sparkle/AM1, Sparkle/PM3, Sparkle/PM6, Sparkle/PM7, Sparkle/RM1 and RM1 were used. The results obtained from the optimization calculation of the structures suggested the method that was more accurate to predict the structures evaluated in each study. The intensity parameters (Ω2, Ω4 and Ω6) of the systems were calculated and then the calculation of the transfer and retro-transfer rates of energy was used, as well as the obtainment of the radiative and non-radiative decay rate. The theoretically obtained results were compared with the experimental results, which is a strong indication that the proposed structures were systems corresponding to those that were synthesized, including, in one of the cases, used for structural elucidation and also the possibility of explaining phenomena not observed experimentally.
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spelling Jesus, Larissa Tavares deFreire, Ricardo Oliveira2022-06-01T21:20:34Z2022-06-01T21:20:34Z2022-02-23JESUS, Larissa Tavares de. Estudo de sistemas de európio trivalente aplicados no desenvolvimento de materiais luminescentes. 2022. 182 f. Tese (Doutorado em Química) - Universidade Federal de Sergipe, São Cristóvão, 2022.http://ri.ufs.br/jspui/handle/riufs/15825Systems containing lanthanide ions have attracted great attention from the scientific community due to their wide field of applications, ranging from biomedicine to optical use. The investigation of applications of these structures represents a large area of research, either through experimental or theoretical means, mainly with regard to the luminescent properties, due to the unique characteristics that lanthanides present. Theoretical tools can provide useful information for the understanding of phenomena that are not explained experimentally as well as assist in the design of new systems. In this context, the present work aims to study the luminescent properties of different systems using semi-empirical methodologies, such as the Sparkle models, the INDO/S-CIS method, the Judd-Ofelt theory and the energy transfer models proposed by Malta and contributors. The theories and models used to deal with the spectroscopic properties of these systems are implemented in the computational package LUMPAC – Luminescence Package, which was used in this study. Initially, the evaluation of the prediction capacity of the structures containing the trivalent europium lanthanide ion was carried out, for this, the methods Sparkle/AM1, Sparkle/PM3, Sparkle/PM6, Sparkle/PM7, Sparkle/RM1 and RM1 were used. The results obtained from the optimization calculation of the structures suggested the method that was more accurate to predict the structures evaluated in each study. The intensity parameters (Ω2, Ω4 and Ω6) of the systems were calculated and then the calculation of the transfer and retro-transfer rates of energy was used, as well as the obtainment of the radiative and non-radiative decay rate. The theoretically obtained results were compared with the experimental results, which is a strong indication that the proposed structures were systems corresponding to those that were synthesized, including, in one of the cases, used for structural elucidation and also the possibility of explaining phenomena not observed experimentally.Os sistemas contendo íons lantanídeos têm atraído grande atenção da comunidade científica devido ao seu vasto campo de aplicações, podendo estender-se desde a biomedicina até o uso óptico. A investigação de aplicações destas estruturas representa uma grande área de pesquisa, seja por meio experimental ou teórico, principalmente no que diz respeito as propriedades luminescentes, devido as características singulares que os lantanídeos apresentam. As ferramentas teóricas podem fornecer informações úteis para o entendimento de fenômenos que não são explicados experimentalmente bem como auxiliar no planejamento de novos sistemas. Nesse contexto, o presente trabalho objetiva realizar o estudo das propriedades luminescentes de diferentes sistemas utilizando metodologias semiempíricas, tais como os modelos Sparkle, o método INDO/S-CIS, a teoria de Judd-Ofelt e os modelos transferência de energia propostos por Malta e colaboradores. As teorias e modelos utilizados para tratar das propriedades espectroscópicas destes sistemas, estão implementados no pacote computacional LUMPAC – Luminescence Package, o qual foi utilizado neste estudo. Inicialmente foi realizada a avaliação da capacidade de predição das estruturas contendo o íon lantanídeo európio trivalente, para isso, foi feito uso dos métodos Sparkle/AM1, Sparkle/PM3, Sparkle/PM6, Sparkle/PM7, Sparkle/RM1 e RM1. Os resultados obtidos a partir do cálculo de otimização das estruturas sugeriram o método que foi mais exato para prever as estruturas avaliadas em cada estudo. Os parâmetros de intensidade (Ω2, Ω4 e Ω6) dos sistemas foram calculados e então empregado o cálculo das taxas de transferência e retrotransferência de energia, bem como a obtenção da taxa de decaimento radiativo e não radiativo. Os resultados obtidos teoricamente foram comparados com os resultados experimentais, sendo esse um forte indício de que as estruturas propostas tratavam-se de sistemas correspondentes aos que foram sintetizados, inclusive, em um dos casos, utilizado para elucidação estrutural e ainda e possibilidade de explicar fenômenos não observados experimentalmente.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPESSão CristóvãoporEurópioTransferêcia de energiaLuminescênciaLanthanide Organic Frameworks (LOFs)Eu3+Transfer energyLuminescenceCIENCIAS EXATAS E DA TERRA::QUIMICAEstudo de sistemas de európio trivalente aplicados no desenvolvimento de materiais luminescentesStudy of trivalent europium systems applied in the development of luminescent materialsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/doctoralThesisPós-Graduação em QuímicaUniversidade Federal de Sergipereponame:Repositório Institucional da UFSinstname:Universidade Federal de Sergipe (UFS)instacron:UFSinfo:eu-repo/semantics/openAccessORIGINALLARISSA_TAVARES_JESUS.pdfLARISSA_TAVARES_JESUS.pdfapplication/pdf5458927https://ri.ufs.br/jspui/bitstream/riufs/15825/2/LARISSA_TAVARES_JESUS.pdfd9c132f89a9aff2234b8d903e9377b10MD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81475https://ri.ufs.br/jspui/bitstream/riufs/15825/1/license.txt098cbbf65c2c15e1fb2e49c5d306a44cMD51TEXTLARISSA_TAVARES_JESUS.pdf.txtLARISSA_TAVARES_JESUS.pdf.txtExtracted texttext/plain305338https://ri.ufs.br/jspui/bitstream/riufs/15825/3/LARISSA_TAVARES_JESUS.pdf.txt86444de99f96db091250f747b897aa81MD53THUMBNAILLARISSA_TAVARES_JESUS.pdf.jpgLARISSA_TAVARES_JESUS.pdf.jpgGenerated Thumbnailimage/jpeg1440https://ri.ufs.br/jspui/bitstream/riufs/15825/4/LARISSA_TAVARES_JESUS.pdf.jpgef32fdfd4c46837fc5afc5a14f677e5eMD54riufs/158252022-06-01 18:20:37.727oai:ufs.br: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Repositório InstitucionalPUBhttps://ri.ufs.br/oai/requestrepositorio@academico.ufs.bropendoar:2022-06-01T21:20:37Repositório Institucional da UFS - Universidade Federal de Sergipe (UFS)false
dc.title.pt_BR.fl_str_mv Estudo de sistemas de európio trivalente aplicados no desenvolvimento de materiais luminescentes
dc.title.alternative.por.fl_str_mv Study of trivalent europium systems applied in the development of luminescent materials
title Estudo de sistemas de európio trivalente aplicados no desenvolvimento de materiais luminescentes
spellingShingle Estudo de sistemas de európio trivalente aplicados no desenvolvimento de materiais luminescentes
Jesus, Larissa Tavares de
Európio
Transferêcia de energia
Luminescência
Lanthanide Organic Frameworks (LOFs)
Eu3+
Transfer energy
Luminescence
CIENCIAS EXATAS E DA TERRA::QUIMICA
title_short Estudo de sistemas de európio trivalente aplicados no desenvolvimento de materiais luminescentes
title_full Estudo de sistemas de európio trivalente aplicados no desenvolvimento de materiais luminescentes
title_fullStr Estudo de sistemas de európio trivalente aplicados no desenvolvimento de materiais luminescentes
title_full_unstemmed Estudo de sistemas de európio trivalente aplicados no desenvolvimento de materiais luminescentes
title_sort Estudo de sistemas de európio trivalente aplicados no desenvolvimento de materiais luminescentes
author Jesus, Larissa Tavares de
author_facet Jesus, Larissa Tavares de
author_role author
dc.contributor.author.fl_str_mv Jesus, Larissa Tavares de
dc.contributor.advisor1.fl_str_mv Freire, Ricardo Oliveira
contributor_str_mv Freire, Ricardo Oliveira
dc.subject.por.fl_str_mv Európio
Transferêcia de energia
Luminescência
Lanthanide Organic Frameworks (LOFs)
Eu3+
topic Európio
Transferêcia de energia
Luminescência
Lanthanide Organic Frameworks (LOFs)
Eu3+
Transfer energy
Luminescence
CIENCIAS EXATAS E DA TERRA::QUIMICA
dc.subject.eng.fl_str_mv Transfer energy
Luminescence
dc.subject.cnpq.fl_str_mv CIENCIAS EXATAS E DA TERRA::QUIMICA
description Systems containing lanthanide ions have attracted great attention from the scientific community due to their wide field of applications, ranging from biomedicine to optical use. The investigation of applications of these structures represents a large area of research, either through experimental or theoretical means, mainly with regard to the luminescent properties, due to the unique characteristics that lanthanides present. Theoretical tools can provide useful information for the understanding of phenomena that are not explained experimentally as well as assist in the design of new systems. In this context, the present work aims to study the luminescent properties of different systems using semi-empirical methodologies, such as the Sparkle models, the INDO/S-CIS method, the Judd-Ofelt theory and the energy transfer models proposed by Malta and contributors. The theories and models used to deal with the spectroscopic properties of these systems are implemented in the computational package LUMPAC – Luminescence Package, which was used in this study. Initially, the evaluation of the prediction capacity of the structures containing the trivalent europium lanthanide ion was carried out, for this, the methods Sparkle/AM1, Sparkle/PM3, Sparkle/PM6, Sparkle/PM7, Sparkle/RM1 and RM1 were used. The results obtained from the optimization calculation of the structures suggested the method that was more accurate to predict the structures evaluated in each study. The intensity parameters (Ω2, Ω4 and Ω6) of the systems were calculated and then the calculation of the transfer and retro-transfer rates of energy was used, as well as the obtainment of the radiative and non-radiative decay rate. The theoretically obtained results were compared with the experimental results, which is a strong indication that the proposed structures were systems corresponding to those that were synthesized, including, in one of the cases, used for structural elucidation and also the possibility of explaining phenomena not observed experimentally.
publishDate 2022
dc.date.accessioned.fl_str_mv 2022-06-01T21:20:34Z
dc.date.available.fl_str_mv 2022-06-01T21:20:34Z
dc.date.issued.fl_str_mv 2022-02-23
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dc.identifier.citation.fl_str_mv JESUS, Larissa Tavares de. Estudo de sistemas de európio trivalente aplicados no desenvolvimento de materiais luminescentes. 2022. 182 f. Tese (Doutorado em Química) - Universidade Federal de Sergipe, São Cristóvão, 2022.
dc.identifier.uri.fl_str_mv http://ri.ufs.br/jspui/handle/riufs/15825
identifier_str_mv JESUS, Larissa Tavares de. Estudo de sistemas de európio trivalente aplicados no desenvolvimento de materiais luminescentes. 2022. 182 f. Tese (Doutorado em Química) - Universidade Federal de Sergipe, São Cristóvão, 2022.
url http://ri.ufs.br/jspui/handle/riufs/15825
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dc.publisher.program.fl_str_mv Pós-Graduação em Química
dc.publisher.initials.fl_str_mv Universidade Federal de Sergipe
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