Caracterización estructural de compuestos de coordinación de molibdeno por difracción de rayos X de muestras policristalinas

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dc.contributor.advisorCastellanos Márquez, Nelson Jairspa
dc.contributor.advisorCamargo García, Hernando Albertospa
dc.contributor.authorBonilla Jaimes, John Deiverspa
dc.contributor.researchgroupDiseño y Reactividad de Estructuras Sólidasspa
dc.date.accessioned2025-02-17T12:33:10Z
dc.date.available2025-02-17T12:33:10Z
dc.date.issued2024
dc.descriptionilustraciones, diagramas, tablasspa
dc.description.abstractLa difracción de rayos X de muestras policristalinas (DRXP) es una técnica analítica no destructiva empleada para la identificación y cuantificación de diversos compuestos que se encuentren en estado sólido ya sean orgánicos, inorgánicos, metálicos u organometálicos. Esta técnica puede ser utilizada para la determinación estructural de compuestos que presenten un ordenamiento de sus átomos de forma repetitiva, sin recurrir a mediciones por difracción de rayos X de muestras monocristalinas. En esta tesis de maestría se realizó la determinación estructural por DRXP de los compuestos dicloridodióxido-[(4,7-dimetil)-1,10-fenantrolina]molibdeno(VI) (C14H12Cl2MoN2O2) y dicloridodióxido-[(4,4’-dimetil)-2,2´-bipiridina]molibdeno(VI) (C12H12Cl2MoN2O2) a temperatura ambiente (298 K). Para ello, se efectuó una caracterización cristalográfica de cada material, calculando los parámetros de red, el tipo de sistema cristalino y el grupo espacial. Con estos parámetros, y la ayuda de programas computacionales y modelos matemáticos que emplean el perfil de difracción se modelaron y refinaron las respectivas estructuras. Posteriormente, se realizaron estudios de las interacciones intermoleculares e interacciones π-π entre moléculas mediante la evaluación de la superficie química de Hirshfeld. Estos análisis demostraron que el compuesto dicloridodióxido-[(4,7-dimetil)-1,10-fenantrolina]molibdeno(VI) cristaliza en un sistema monoclínico con grupo espacial C2/c (N° 15) y parámetros de red a = 12.9495 (5) Å, b = 9.7752 (4) Å, c = 12.0069 (6) Å, β =101.707 (3) °, V = 1488.27 (11) Å3 y un valor de Z’= 0.5 y Z = 4. Para el compuesto dicloridodióxido-[(4,4’-dimetil)-2,2´-bipiridina]molibdeno(VI) se identificó que este cristaliza en un sistema monoclínico con grupo espacial P21/n (N° 14) y parámetros de red a = 12.0180 (4) Å, b = 10.3811 (4) Å, c = 11.7808 (5) Å, β =103.172 (2) °, V = 1431.11 (9) Å3 y un valor de Z = 4 (Texto tomado de la fuente).spa
dc.description.abstractPolycrystalline X-ray diffraction (XRDP) is a non-destructive analytical technique used for the identification and quantification of various compounds that are in solid state, whether organic, inorganic, metallic or organometallic. This technique can be used for the structural determination of compounds that present a repetitive arrangement of their atoms, without resorting to X-ray diffraction measurements of single-crystal samples. In this master's thesis, the structural determination by XRDP of the compounds dichloridodioxido-[(4,7-dimethyl)-1,10-phenanthroline]molybdenum(VI) (C14H12Cl2MoN2O2) and dichloridodioxido-[(4,4' -dimethyl)-2,2´-bipyridine]molybdenum(VI) (C12H12Cl2MoN2O2) was carried out at room temperature (298 K). To achieve this, a crystallographic characterization of each material was carried out, calculating the network parameters, the type of crystalline system and the space group. With these parameters, and with the help of computer programs and mathematical models that use the diffraction profile, the respective structures were modeled and refined. Subsequently, studies of intermolecular interactions and π-π interections between molecules were carried out by evaluating the Hirshfeld chemical surface. These analyses demonstrated that the compound dichloridodioxido-[(4,7-dimethyl)-1,10-phenanthroline] molybdenum(VI) crystallizes in a monoclinic system with space group C2/c (No. 15) and lattice parameters a = 12.9495 (5) Å, b = 9.7752 (4) Å, c = 12.0069 (6) Å, β =101.707 (3) °, V = 1488.27 (11) Å3 and a value of Z'= 0.5 and Z = 4 . For the compound dichloridodioxido-[(4,4' -dimethyl)-2,2´-bipyridine]molybdenum(VI) it was identified that this crystallizes in a monoclinic system with space group P21/n (No. 14) and red parameters a = 12.0180 (4) Å, b = 10.3811 (4) Å, c = 11.7808 (5) Å, β =103.172 (2) °, V = 1431.11 (9) Å3 and a value of Z = 4.eng
dc.description.degreelevelMaestríaspa
dc.description.degreenameMagister en Ciencias - Químicaspa
dc.description.researchareaSíntesis de nuevas estructuras con actividad catalítica y fotocatalítica en reacciones de oxidaciónspa
dc.format.extentxviii, 81 páginasspa
dc.format.mimetypeapplication/pdfspa
dc.identifier.instnameUniversidad Nacional de Colombiaspa
dc.identifier.reponameRepositorio Institucional Universidad Nacional de Colombiaspa
dc.identifier.repourlhttps://repositorio.unal.edu.co/spa
dc.identifier.urihttps://repositorio.unal.edu.co/handle/unal/87496
dc.language.isospaspa
dc.publisherUniversidad Nacional de Colombiaspa
dc.publisher.branchUniversidad Nacional de Colombia - Sede Bogotáspa
dc.publisher.facultyFacultad de Cienciasspa
dc.publisher.placeBogotá, Colombiaspa
dc.publisher.programBogotá - Ciencias - Maestría en Ciencias - Químicaspa
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dc.rights.licenseAtribución-NoComercial-SinDerivadas 4.0 Internacionalspa
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/spa
dc.subject.ddc540 - Química y ciencias afines::548 - Cristalografíaspa
dc.subject.ddc540 - Química y ciencias afines::541 - Química físicaspa
dc.subject.lembDIFRACCION DE RAYOS Xspa
dc.subject.lembX-rays - diffractioneng
dc.subject.lembCONSTITUCION DE LA MATERIAspa
dc.subject.lembMatter - Constitutioneng
dc.subject.lembOPTICA CRISTALOGRAFICAspa
dc.subject.lembCrystal opticseng
dc.subject.lembPROPIEDADES DE LA MATERIAspa
dc.subject.lembMatter - propertieseng
dc.subject.lembSOLUCIONES (QUIMICA)spa
dc.subject.lembSolution (chemistry)eng
dc.subject.proposalCompuestos de dióxido-molibdeno(VI)spa
dc.subject.proposalDifracción de rayos X de muestras policristalinas (DRXP)spa
dc.subject.proposalRefinamiento Rietveldspa
dc.subject.proposalCaracterización estructuralspa
dc.subject.proposalRecocido simuladospa
dc.subject.proposalDioxido-molybdenum(VI) compoundseng
dc.subject.proposalX-ray diffraction of polycrystalline samples (XRDP)eng
dc.subject.proposalRietveld refinementeng
dc.subject.proposalStructural characterizationeng
dc.subject.proposalSimulated annealingeng
dc.titleCaracterización estructural de compuestos de coordinación de molibdeno por difracción de rayos X de muestras policristalinasspa
dc.title.translatedStructural characterization of molybdenum coordination compounds by x-ray diffraction of polycrystalline sampleseng
dc.typeTrabajo de grado - Maestríaspa
dc.type.coarhttp://purl.org/coar/resource_type/c_bdccspa
dc.type.coarversionhttp://purl.org/coar/version/c_ab4af688f83e57aaspa
dc.type.contentTextspa
dc.type.driverinfo:eu-repo/semantics/masterThesisspa
dc.type.redcolhttp://purl.org/redcol/resource_type/TMspa
dc.type.versioninfo:eu-repo/semantics/acceptedVersionspa
dcterms.audience.professionaldevelopmentEstudiantesspa
dcterms.audience.professionaldevelopmentInvestigadoresspa
oaire.accessrightshttp://purl.org/coar/access_right/c_abf2spa

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