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dc.contributor.authorSilva Junior, Henrique de Castro
dc.date.accessioned2023-12-22T03:03:34Z-
dc.date.available2023-12-22T03:03:34Z-
dc.date.issued2016-07-25
dc.identifier.citationSILVA JUNIOR, Henrique de Castro. Cálculos teóricos envolvendo sistemas magnéticos de baixa dimensionalidade. 2016. 147 f. Dissertação (Mestrado em Química) - Instituto de Ciências Exatas, Universidade Federal Rural do Rio de Janeiro, Seropédica, 2016.por
dc.identifier.urihttps://rima.ufrrj.br/jspui/handle/20.500.14407/14620-
dc.description.abstractNeste trabalho estudaram-se as propriedades magnéticas de sete novos compostos de coordenação através da Teoria do Funcional de Densidade. A fim de se obter descrições mais acuradas das topologias de spin e das constantes de acoplamento, realizou-se uma extensiva revisão dos níveis de teoria propostos em literatura, o que permitiu estabelecer que a combinação PBE/Def2-TZVP//Def2-SVP e TPSS/Def2-TZVP//Def2-SVP levava a resultados de nível qualitativo para as constantes de acoplamento (JAB) obtidas pela técnica de Broken-symmetry. Todas as estruturas moleculares foram resolvidas por difração de raios X por monocristal e os parâmetros estruturais foram utilizados para a realização de cálculos. Nos sistemas monoméricos [CuCl2(L1)2] e [Fe(L2)2(OH2)4], o processo FPBU foi utilizado para se avaliar as principais distâncias entre os centros metálicos que seriam importantes para o acoplamento magnético. Com estes resultados foi possível mostrar que o complexo de cobre comporta-se como um cadeia magnética supramolecular, enquanto que um comportamento paramagnético foi observado para o compostos de ferro(II). Os estudos das propriedades magnéticas por DFT de polímeros isoestruturais de fórmula 1∞[M(L3)2(bipy)(H2O)2] (M = CuII ou CoII) permitiu comparar como os acoplamentos magnéticos de uma molécula são influenciados pela troca dos centros metálicos revelando a importância da componente anisotrópica do cobalto(II). Os sistemas poliméricos contendo pontes carboxilato levaram a estruturas cujos cálculos previram identidades magnéticas completamente diferentes: o 1∞[Cu2(L3)4(phen)2] formando um sistema dimérico ferromagnético, com J acima de 200 cm-1 e o 2∞[Cu(L3)4] que forma a popular estrutura do tipo paddle-wheel antiferromagnética. Uma cautelosa análise da correlação magnetoestrutural para os polímeros contendo pontes carboxilato permitiu compreender a magnitude dos acoplamentos magnéticos esperados bem como a confirmação, por valores disponíveis em literatura, de que os valores calculados são consistentes. A complicada rede de acoplamentos magnéticos no sistema hexamérico do [Cu(OMe)(fta)]6 foi racionalizada com base em parâmetros geométricos, mostrando que todo o sistema poderia ser representado como a combinação de três sistemas diméricos individuais e uma posterior comparação com valores da literatura e dados experimentais corroboram que acoplamentos magnéticos da mesma ordem dos acoplamentos calculados são esperados.por
dc.formatapplication/pdf*
dc.languageporpor
dc.publisherUniversidade Federal Rural do Rio de Janeiropor
dc.rightsAcesso Abertopor
dc.subjectMagnetismo molecularpor
dc.subjectTeoria do Funcional de Densidadepor
dc.subjectCorrelação magnetoestruturalpor
dc.subjectMolecular magnetismeng
dc.subjectDensity Functional Theoryeng
dc.subjectMagnetostructural correlationeng
dc.titleCálculos teóricos envolvendo sistemas magnéticos de baixa dimensionalidadepor
dc.title.alternativeTheoretical calculations involving magnetic systems low-dimensionaleng
dc.typeDissertaçãopor
dc.description.abstractOtherThis study has evaluated the magnetic properties of seven novel coordination compounds by using Density Functional Theory as a tool. In order to obtain a more accurate description of spin topologies and coupling constants (JAB), an extensive review of theory levels proposed by available literature was held and allowed to establish that the combination PBE/TZVP/Def2 Def2-SVP and TPSS/Def2-TZVP//Def2-SVP led to better, qualitative, results by the Broken-symmetry technique. All molecular structures were solved by X-ray diffraction by single-crystal and structural parameters used for the calculations. In the monomeric systems [CuCl2(L1)2] and [Fe(L2)2(OH2)4], the FPBU approach was used to evaluate the main distances between metal centers that could be important for the magnetic coupling. With these results it was possible to show that the copper(II)-based compound behave like a supramolecular magnetic chain, while a paramagnetic behavior was observed for the iron(II) containing complex. DFT Studies of the magnetic properties of two isostructural polymers with the formula 1∞[M(L3)2(bipy)(H2O)2] (M = CuII or CoII) made it possible to compare how magnetic couplings of a molecule are influenced by a change in metal centers, revealing the importance of the anisotropic component in cobalt(II) ions. Also, polymeric systems containing carboxylate bridges led to structures whose calculations predicted entirely different magnetic identities: 1∞[Cu2(L3)4(phen)2] is predicted to form a dimeric ferromagnetic system, with J(AB) above 200 cm-1 and 2∞[Cu(L3)4] with the antiferromagnetic paddle-wheel structure. A careful analysis of the magnetostructural correlation for the polymers containing carboxylate bridges allowed to understand the magnitude of the magnetic couplings expected as well as the confirmation by results found in literature, that the calculated values are consistent. The complicated network of magnetic couplings in the hexamer [Cu(OMe)(fta)]6 was streamlined based on geometric parameters, showing that the entire system could be represented as a combination of three individual dimeric systems. A subsequent comparison with the literature and experimental data confirmed that the assumptions made to decompose the hexameric system in three smaller dimeric systems where correct.eng
dc.contributor.advisor1Guedes, Guilherme Pereira
dc.contributor.advisor1ID102.827.717-27por
dc.contributor.advisor1Latteshttp://lattes.cnpq.br/1072583605352186por
dc.contributor.referee1Guedes, Guilherme Pereira
dc.contributor.referee1ID102.827.717-27por
dc.contributor.referee1Latteshttp://lattes.cnpq.br/1072583605352186por
dc.contributor.referee2Florencio, Antonio da Silva
dc.contributor.referee2Latteshttp://lattes.cnpq.br/7666518111375362por
dc.contributor.referee3Silva, Clarissa Oliveira da
dc.contributor.referee3Latteshttp://lattes.cnpq.br/3211933004567550por
dc.contributor.referee4Neves, Amanda Porto
dc.contributor.referee4Latteshttp://lattes.cnpq.br/7460226353493536por
dc.contributor.referee5Cassaro, Rafael Alves Allão
dc.contributor.referee5Latteshttp://lattes.cnpq.br/3308934129008329por
dc.creator.ID089.683.157-44por
dc.creator.Latteshttp://lattes.cnpq.br/7722268222023892por
dc.publisher.countryBrasilpor
dc.publisher.departmentInstituto de Ciências Exataspor
dc.publisher.initialsUFRRJpor
dc.publisher.programPrograma de Pós-Graduação em Químicapor
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