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Nelson Gonçalves Fernandeshttp://lattes.cnpq.br/6817674253215463http://lattes.cnpq.br/2938388317505882Jackson Antônio Lamounier Camargos Resende2023-01-02T13:29:33Z2023-01-02T13:29:33Z2008-05-30http://hdl.handle.net/1843/48551https://orcid.org/0000-0002-5366-4156A técnica de difração de raios X é uma poderosa ferramenta para a caracterização de compostos químicos. Esta técnica permite estudos para identificação dos constituintes em uma amostra cristalina, para análise estrutural e para análise de distribuição de densidade eletrônica em ligações. No presente trabalho, os estudos estruturais por difração de raios X foram realizados em compostos de origem natural (sodalita e granadas), na nevirapina (fármaco anti-retroviral) e seus solvatos e em um sal de cobalto(II) do ácido quinolínico. Os primeiros testes foram realizados para a avaliação dos efeitos das diferentes formas de tratamentos em dados de difração coletados em detectores tipo CCD e com elevada redundância. As análises possibilitaram a descrição das fórmulas químicas e estruturais dos minerais por meio do refinamento das ocupações dos sítios cristalográficos: sodalita - Na8,0(1)Al5,99(7)Si6,03(7)Cl1,98(2)O24,1(4) -; granada diamantina - {Ca2,96Fe0,04}[Al1,28(1)Fe0,70(1)Ti0,03](Si3)O12 -; granada teófilo otoni - {Fe2,02(4)Mg0,617(9)Mn0,29(4)Ca0,08}[Al2](Si3)O12. Com relação ao fármaco nevirapina, foi possível a resolução e a caracterização de novos solvatos cristalinos: hemi-hidrato de nevirapina e solvato de hemi-acetato de etila de nevirapina. Este último é um composto instável que pode ser transformado em outras formas cristalinas de nevirapina. Para o derivado de ácido quinolínico, além da análise estrutural, a distribuição de densidade eletrônica foi realizada por meio de mapas de Fourier.The X-ray difraction is a powerful tool in the analysis of materials. This technique allows studies to identification of the constituents in a sample crystalline, structural analysis and analysis of electronic charge density distribution in chemical bonds. In this work, structural studies by X-ray difraction were realized in compounds of natural origin (sodalite and garnets), in the nevirapine (antiretroviral drug) and its solvates and in a salt of cobalt(II) of quinolinic acid. The first trials were conducted to estimate the effects of different forms of treatments in diffraction data collected in type CCD detectors and high redundancy. Analyses allowed for the description of the chemical and structural formulae of minerals, through the refinement of the occupations of the crystallographic sites: sodalite - Na8,0(1)Al5,99(7)Si6,03(7)Cl1,98(2)O24,1(4) -; garnet from diamantina - {Ca2,96Fe0,04}[Al1,28(1)Fe0,70(1)Ti0,03](Si3)O12 -; garnet from teófilo otoni - {Fe2,02(4)Mg0,617(9)Mn0,29(4)Ca0,08}[Al2](Si3)O12. About the drug nevirapine, it was possible to the resolution and characterization of new solvates crystalline: nevirapine hemihydrate and nevirapine hemiethyl acetate. This last is an unstable compound and it may be converted in other forms crystalline of nevirapine. For the derivative of quinolínico acid, in addition to the structural analysis, the distribution of electron density was realized through of the Fourier maps.CNPq - Conselho Nacional de Desenvolvimento Científico e TecnológicoporUniversidade Federal de Minas GeraisPrograma de Pós-Graduação em QuímicaUFMGBrasilICX - DEPARTAMENTO DE QUÍMICAhttp://creativecommons.org/licenses/by-nc-nd/3.0/pt/info:eu-repo/semantics/openAccessFísico-químicaRaios XDifraçãoCristalografiaGranada (Mineral)FármacosCompostos químicosDifração de raios XMineraisSolvatos cristalinosCristalografia estrutural: minerais e compostos bioativosinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/doctoralThesisreponame:Repositório Institucional da UFMGinstname:Universidade Federal de Minas Gerais (UFMG)instacron:UFMGLICENSElicense.txtlicense.txttext/plain; charset=utf-82118https://repositorio.ufmg.br/bitstream/1843/48551/3/license.txtcda590c95a0b51b4d15f60c9642ca272MD53ORIGINALCristalografia Estrutural - Jackson Antônio Lamounier Camargos Resende - Tese.pdfCristalografia Estrutural - Jackson Antônio Lamounier Camargos Resende - Tese.pdfapplication/pdf4841458https://repositorio.ufmg.br/bitstream/1843/48551/1/Cristalografia%20Estrutural%20-%20Jackson%20Ant%c3%b4nio%20Lamounier%20Camargos%20Resende%20-%20Tese.pdf242043f5358ac1ed6524aa71697636e6MD51CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8811https://repositorio.ufmg.br/bitstream/1843/48551/2/license_rdfcfd6801dba008cb6adbd9838b81582abMD521843/485512023-01-02 10:29:33.758oai:repositorio.ufmg.br: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ório InstitucionalPUBhttps://repositorio.ufmg.br/oaiopendoar:2023-01-02T13:29:33Repositório Institucional da UFMG - Universidade Federal de Minas Gerais (UFMG)false
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