Dissertations / Theses: 'AWS X-Ray'

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Gerber, Kinga. "X-ray crystallographic studies on Mlc and Aes, two transcriptional modulators from Escherichia coli." [S.l.] : [s.n.], 2005. http://deposit.ddb.de/cgi-bin/dokserv?idn=975797492.

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Abdalla, Munir. "Pixel Detectors and Electronics for High Energy Radiation Imaging." Doctoral thesis, KTH, Microelectronics and Information Technology, IMIT, 2001. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3206.

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Oliveira, Marcos Alcantara de. "Introdução aos métodos de determinação de estrutura por difração de raio-x: aplicado a alguns complexos de lantanídeos." Universidade de São Paulo, 1986. http://www.teses.usp.br/teses/disponiveis/54/54132/tde-10042014-102540/.

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Este trabalho consta de uma introdução teórica tratando, do conceito de cristal, da interação entre o raio-X e o meio cristalino e dos fundamentos dos métodos de determinação de estruturas moleculares de pequeno porte aplicados na solução das estruturas cristalinas dos complexos: Praseodímio, Neodímio e Európio com Perrenato e Trans-l, 4-ditiano-l, 4-dióxido,(TDTD), tendo fórmula geral [Ln(H2O)4(&#951 TDTD) (&#951 &#8217 ReO4) (&#956-&#9512-TDTD)]n (ReO4)2n &#8226 nTDTD onde, Ln= Eu, Pr, Nd e Metil-2,6-anhidro-3-azido-4-0-benzoil-3-deoxi-&#945-D-iodopiranosideo, um novo derivado de 2,5-dioxabiciclo [2,2,2] octano. Determinou-se que os complexos envolvendo íons latanídeos, tem estruturas isomorfas, que refinaram para os valores finais: R(eu)=0.067, R(Pr)= 0.074, R(Nd)= 0.061. As características principais das estruturas são as seguintes: a) sistema cristalino ortorrômbico; b) o íon Ln3+ é coordenado por nove átomos de oxigênio dos grupos TDTD, perrenato e H2O. Os átomos de oxigênio que coordenam o cátion formam formam uma configuração antiprisma quadrado de Arquimedes com chapéu; c) o íon de terra rara se encontra em posição especial de simetria C2; d) a estrutura possui uma desordem ocupacional com relação a três átomos de oxigênio descoordenados do perrenato que coordena o íon Ln3+ através de um oxigênio situado também em posição de simetria C2. Explica-se os resultados do espectro de emissão do Eu3+ à luz dos resultados estruturais obtidos, comparando estes resultados com outros descritos na literatura. A estrutura do complexo orgânico, com fórmula química C14H15N3O5, foi determinada utilizando métodos diretos. A conformação do anel de seis membros foi determinada como sendo aproximadamente um barco torcido. This work consists of a theoretical introduction to the concept of a crystal, the interaction between X-ray and the crystalline medium and some aspects concerning the methods of structure determination, applied to the crystal structure of the complexes: Praseodymium, Neodymium and Europium Perrhenate with Trans-l,4-dithiane-l,4-dioxide (TDTD) of general formula: [Ln(H2O)4(&#951 TDTD) (&#951 &#8217 ReO4) (&#956-&#9512-TDTD)]n (ReO4)2n &#8226 nTDTD, where Ln= Eu, Pr, Nd and Methyl-2,6-anhydro-3-azido-4-0-benzoyl-3-deoxy-&#945-D-iodopyranoside, a new 2,5-Dioxabicycle [2,2,2] octane derivative. It was determined that the complexes involving lanthanide ions are structurally isomorphous, the structures refined to the final values of: R(Nd)=0.061, R(Pr)=0.074, R(Eu)=0.067. The principal characteristics of these structures are: a) the crystal system is orthorhombic; b) the ion Ln3+ is coordinated by nine oxygen atoms of TDTD, perrhenate and water molecules. The coordinated oxygen have an approximate Antiprismatic Arquimedian Capped Square conformation; c) the rare earth atom is located on a crystallographic C2 position; d) the structure has an occupational disorder, with relation to three uncoordinated oxygen atoms of the perrhenate group that coordinates the cation by the oxygen located on the special position with exact point symmetry C2. The emission spectra of the Eu3+ ion is explained based on the structure information obtained from x-ray analysis. Also a comparison is traced with other coordination compounds, with the lanthanide ion Ln3+, revealing some important aspects of these structures. The structure of the compound with chemical formula C14H15N3O5 was determined using direct methods. The six member ring C(1)-O(5)-C(4)-C(3)-C(2) is in an approximate twist-boat conformation.

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Costa, Giselle Barata 1980. "Influência da hidrogenação sobre a microestrutura e magnetização de saturação do aço AISI 4340 (AMS 6414K e AMS 6415S)." [s.n.], 2013. http://repositorio.unicamp.br/jspui/handle/REPOSIP/263639.

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Orientador: Célia Marina de Alvarenga Freire Tese (doutorado) - Universidade Estadual de Campinas, Faculdade de Engenharia Mecânica Made available in DSpace on 2018-08-22T11:43:34Z (GMT). No. of bitstreams: 1 Costa_GiselleBarata_D.pdf: 6195639 bytes, checksum: 7b424607db5a3372771d157f6bac717c (MD5) Previous issue date: 2013 Resumo: O hidrogênio é reconhecido como sendo um elemento residual sempre prejudicial ao aço. Proveniente de reações químicas e eletroquímicas, tais como, corrosão, proteção catódica e reações de processo, é absorvido pelo aço e retido nos defeitos da rede cristalina podendo causar a fragilização do aço e a propagação de trincas e fraturas. O presente trabalho visa analisar a influência do hidrogênio na estrutura cristalina e no comportamento magnético do aço AISI 4340 obtido pelas normas AMS 6414K e 6415S, nas condições como recebido, temperado e revenido. Para tanto corpos-de-prova foram retirados da posição transversal dos lingotes, temperados a 845°C e revenidos a três diferentes temperaturas (350°C, 400°C e 500°C). Para a caracterização do material foram feitas micrografias, ensaios de dureza, difração de raios-X, voltametria cíclica e análise de difusão. As propriedades magnéticas foram obtidas utilizando-se um magnetômetro de amostra vibrante (VSM) onde a magnetização de saturação foi obtida e foram analisadas amostras antes da hidrogenação e após hidrogenação. O carregamento de hidrogênio foi feito em solução de H2SO4 a 0,05 M em temperatura ambiente. Os resultados obtidos nos ensaios de voltametria cíclica e difusão foram correlacionados às difrações de raios-x e magnetização de saturação em função da contaminação por hidrogênio e as diferentes condições de tratamento térmico. A comparação das curvas antes e após hidrogenação para as difrações de raios-X mostraram que a hidrogenação provoca uma diminuição das curvas em todas as condições de tratamento térmico para os dois tipos de aço. As curvas de difusão mostraram que os coeficientes de difusão da amostra como recebida é menor que as tratadas com revenimento para o aço AISI 4340 AMS 6415S e maior para o aço AISI6414K. A magnetização de saturação mostrou que os aços AISI 6414K e 6415S antes da hidrogenação apresentaram magnetização de saturação maior que após hidrogenação Abstract: Hydrogen is recognized as a residual element always harmful to steel. From chemical and electrochemical reactions, such as corrosion, cathodic protection and reaction process, the steel is absorbed and retained in the crystal lattice defects may cause embrittlement of steel and propagation of cracks and fractures. This study aims to analyze the influence of hydrogen in the crystal structure and magnetic behavior of AISI 4340 obtained by the rules AMS 6414K 6415S and the conditions as received, quenched and tempered. For this purpose the test piece bodies were removed from the transverse position of the ingots, quenched to 845 ° C and tempered at three different temperatures (350 ° C, 400 ° C and 500 ° C). For the characterization of the micrographs were taken, hardness tests, X-ray diffraction, cyclic voltammetry analysis and dissemination. The magnetic properties were obtained using a vibrating sample magnetometer (VSM), where the saturation magnetization was obtained and analyzed samples before hydrogenation and after hydrogenation. The hydrogen loading was done in a solution of 0.05M H2SO4 at room temperature. The results obtained in the test and cyclic voltammetry were correlated to diffusion x-ray diffraction and saturation magnetization due to hydrogen contamination and different heat treatment conditions. A comparison of the curves before and after hydrogenation for X-ray diffraction showed that the hydrogenation causes a decrease of the curves in all heat treatment conditions for both types of steel. The curves show that the diffusion coefficient of diffusion of the sample as received is lower than those treated with tempering for the steel AISI 6415S AMS 4340 steel and higher for AISI6414K. The saturation magnetization showed that AISI 6415S 6414K and exhibited before the hydrogenation higher than saturation magnetization after hydrogenation Doutorado Materiais e Processos de Fabricação Doutora em Engenharia Mecânica

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Fontes, Marcos Roberto de Mattos. "Introdução aos métodos de determinação de estruturas cristalinas por difração de raios-X: complexos de Rutênio." Universidade de São Paulo, 1992. http://www.teses.usp.br/teses/disponiveis/54/54132/tde-22052009-115345/.

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Esta dissertação consiste de duas partes: Parte I: Descrição teórica suscinta dos fundamentos da cristalografia de raios-X. Parte II: Resolução de quatro estruturas cristalinas, três complexos de rutênio (capítulos V, VI, VII) e um ligante comumente encontrado em complexos de rutênio, o C28H28O2P2. As estruturas resolvidas foram: 1) C28H28O2P2, Mr= 458.48, triclínico, PI a= 5.826(1), b= 8.862(1), c= 12.517(2)&#197, &#945= 100.29(1), &#946= 102.67(1), &#933= 104.22(1)&#176, V= 592.5(3)&#1973, Z=1, Dx=1.285g.cm-3, &#955(M&#959K&#945)=0,71073&#197, &#956= 2.00cm-1, F(000)=242, T=296K, Rint=0.01, R=0.031, Rw=0.030 para 1390 reflexões independentes observadas [I&#62 3 &#959 (I)]. Os átomos P estão a 0.126(1)&#197 do plano formado pelo grupo (CH2)4-. Os anéis fenil são planares dentro da margem de erro experimental. Os átomos P têm uma configuração tetraédrica distorcida. 2) PyH[RuCl4(CO)Py], Mr=430.11, monoclínico, P21/n, a= 7.821(1), b= 10.337(3), c= 19.763(3)&#197, &#946=93.07(1)&#176, V= 1595.5(5)&#1973, Z=4, Dx=1.791g.cm-3, &#955(M&#959K&#945)=0,71073&#197, &#956= 14.86cm-1, F(000)=843.9, T=296K, Rint=0.03, R=0.062, Rw=0.063 para 1478 reflexões independentes observadas [I&#62 3&#959 (I)]. A estrutura é composta essencialmente por dois planos perpendiculares entre si; um formado pelos quatro átomos de cloro (com ângulo de aproximadamente 90&#176 entre si), o outro pelos grupos Py e carbonila e o átomo de Ru na intersecção destes. O complexo tem carga líquida negativa, sendo necessário a presença do grupo PyH (com carga líquida positiva), para a estabilização do cristal. 3) PyH(RuCl4Py2), Mr= 481.20, monoclínico, P21/n, a= 8.080(7), b= 22.503(7), c= 10.125(6)&#197, &#946= 93.19(6)&#176, V= 1838(2)&#1973, Z=4, Dx= 1.739g.cm-3, &#955(M&#959K&#945)=0,71073&#197, &#956= 13.06cm-1, F(000)=959.9, T=296K, Rint=0.03, R=0.038, Rw=0.039 para 1553 reflexões independentes observadas [I&#62 3&#959 (I)]. Esta estrutura é bastante similar com a 2) descrita acima, ou seja, é composta essencialmente por dois planos perpendiculares entre si; um formado pelos quatro átomos de cloro (com ângulo de aproximadamente 90&#176 entre si), o outro pelos dois grupos Py e o átomo de Ru na intersecção destes. Pelo mesmo argumento usado acima, há um grupo PyH (com carga líquida positiva) no cristal. 4) [RuCl2(MeIm)2(CH3OH)(CO)], Mr= 396.24, triclínico, PI, a= 8.609(3), b= 8.060(3), c= 10.581(4)&#197, &#945= 77.78(3), &#946= 88.43(3), &#933= 66.88(3)&#176, V= 740.4(5)&#1973, Z=2, Dx= 1.777g.cm-3, &#955(M&#959K&#945)=0,71073&#197, &#956= 12.80cm-1, F(000)=386, T=296K, Rint=0.004, R=0.025, Rw=0.027 para 2489 reflexões independentes observadas [I&#62 3&#959 (I)]. As distâncias e ângulos médios das ligações dos quatro complexos aqui descritos são comparados entre si e com mais quatro complexos no capítulo VII. This work consists of two parts: Part I: A brief theoretical description of the basic principles of X-ray crystallography. Part II: Resolution of the four crystal structures; three ruthenium compounds (chapter V, VI, VII) and a ligand commonly found in ruthenium complexes, C28H28O2P2. The structures resolved were: 1) C28H28O2P2, Mr= 458.48, triclinic, PI a= 5.826(1), b= 8.862(1), c= 12.517(2)&#197, &#945= 100.29(1), &#946= 102.67(1), &#933= 104.22(1)&#176, V= 592.5(3)&#1973, Z=1, Dx=1.285g.cm-3, &#955(M&#959K&#945)=0,71073&#197, &#956= 2.00cm-1, F(000)=242, T=296K, final R=0.031 for 1390 independent observed reflections. The P atoms 0.126(1)&#197 away from plane formed by (CH2)4-. Both phenyl rings are planar to within experimental accuracy. The P atom has a distorced tetrahedral configuration. 2) PyH[RuCl4(CO)Py], Mr=430.11, monoclinic, P21/n, a= 7.821(1), b= 10.337(3), c= 19.763(3)&#197, &#946=93.07(1)&#176, V= 1595.5(5)&#1973, Z=4, Dx=1.791g.cm-3, &#955(M&#959K&#945)=0,71073&#197, &#956= 14.86cm-1, F(000)=843.9, T=296K, Rint=0.03, final R=0.062, Rw=0.063 for 1478 independent observed reflections [I&#62 3&#959 (I)]. The structure is essentially composed of two perpendicular planes; one consisting of four chlorine atoms (in a square-planar arrangement), and a second plane composed of Py and carbonyl groups, with the ruthenium atom at intersection of them. The molecules have a net negative charge and the presence of the PyH group (with net positive charge), is necessary for crystal stabilization. 3) PyH(RuCl4Py2), Mr= 481.20, monoclinic, P21/n, a= 8.080(7), b= 22.503(7), c= 10.125(6)&#197, &#946= 93.19(6)&#176, V= 1838(2)&#1973, Z=4, Dx= 1.739g.cm-3, &#955(M&#959K&#945)=0,71073&#197, &#956= 13.06cm-1, F(000)=959.9, T=296K, Rint=0.03, final R=0.038, Rw=0.039 for 1553 independent observed reflections [I&#62 3&#959 (I)]. This structures is very similar to that described in 2) above, being essentially composed of two perpendicular planes; one composed of four chlorine atoms (in a square-planar arrangement), and the other composed of two Py groups, with the ruthenium atom at the intersection of them. For the reason given above, there is one PyH group (with positive liquid charge) in the crystal. 4) [RuCl2(MeIm)2(CH3OH)(CO)], Mr= 396.24, triclinic, PI, a= 8.609(3), b= 8.060(3), c= 10.581(4)&#197, &#945= 77.78(3), &#946= 88.43(3), &#933= 66.88(3)&#176, V= 740.4(5)&#1973, Z=2, Dx= 1.777g.cm-3, &#955(M&#959K&#945)=0,71073&#197, &#956= 12.80cm-1, F(000)=386, T=296K, Rint=0.004, final R=0.025, Rw=0.027 for 2489 independent observed reflections [I&#62 3&#959 (I)]. In chapter VII, the average inter-atomic distances and angles for the four compounds are compare one with another and with four previously determinate structures.

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Rios, Giancarlo. "Effect of chlorides on the electrochemical behaviour of thermally sprayed aluminium protective coatings." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/effect-of-chlorides-on-the-electrochemicalbehaviour-of-thermally-sprayed-aluminiumprotective-coatings(2ab6cac3-d935-40d1-948a-02e968199217).html.

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Sacrificial metallic coatings have been used in the past, for protecting steel in industrial and urban developments. It has been suggested that thermally sprayed aluminium coatings, immersed in marine environments, are also capable of protecting steel by providing galvanic protection. Researchers have also speculated that the growth of inert oxide products, on top of the coating as well as inside pores and cracks, could enhance even further its protective “shielding” properties. In addition, the self-healing abilities of the coatings, in case of mechanically induce damage, are still a matter of debate. This research project takes a critical look at these assumptions, focusing on the electrochemical response of aluminium metal sprayed (AMS) coatings immersed in 0.6 M NaCl and 0.6 M Na2SO4 solutions, in order to investigate how the presence of chlorides can alter the corrosion behaviour of these coatings. For such, a thin aluminium protective coating was deposited over two different panels (aluminium 1050 and low carbon steel), by the steel making company Fairfield-Mabey, using electric arc thermal spraying (TS). Subsequently, the coated panels were sectioned into smaller specimens, and with the aid of a SEM/EDS, and XRD, observations and analysis were conducted in their surfaces and cross sections, in order to determine the morphology, quality of deposition, and chemical composition of the coatings. Internal porosity/oxide growth after immersion, was studied using 3-D X-ray tomography scanning. Furthermore, the electrochemical behaviour of the coatings (intact and scribed) was also investigated, initially by analyzing the evolution of the open circuit potential in time, when immersed in chloride rich and chloride free environments. Additionally, the anodic polarization behaviour of the substrate and coatings were simultaneously analyzed, by connecting a zero resistance ammeter (ZRA) with the W.E. terminal of a potentiostat. To conclude, EIS and Rp vs. time plots were made in order to corroborate the data obtained from other tests. Results show that although the coating can generate superficial and internal corrosion products, these oxides are not isolating in nature nor will enhance its protective properties. On the other hand, the corrosion potential behaviour of the coatings revealed that AMS coatings have a more active than the substrate; regardless of the environment in which they were immersed or their substrate. Nevertheless, it was also observed that AMS coatings deposited onto steel will corrode faster than their substrates, and for that matter capable of offering corrosion protection, exclusively if chlorides are present in the solution.

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Giannakopoulos, Rodolfo. "Contribuição para o estudo das densidades base e velamento de diferentes filmes radiográficos submetidos aos processamentos automáticos Roller e Nonroller." Universidade de São Paulo, 2004. http://www.teses.usp.br/teses/disponiveis/23/23139/tde-30082004-150050/.

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Objetivos: Comparar as densidades base e velamento de quatro filmes radiográficos: Ultra-speed; D; E e Insight (Eastman Kodak Company, Rochester, E.U.A.) utilizando-se os processamentos automáticos roller e nonroller. Métodos:Tabela comparativa foi construída para os quatro filmes utilizando-se duas condições de processamento e a mesma solução processadora (Kodak Readymatic). Todos os filmes foram processados automaticamente utilizando-se o equipamento AT2000 (Air Techniques, Hicksville, E.U.A.) com velocidade normal e Periomat (Dürr Dental, Bietigheim-Bissingen, Alemanha). Análise comparativa foi realizada para avaliar a densidade base e velamento para cada filme e processadora. Resultados: As maiores densidades base e velamento, foram alcançadas nos três filmes (Ultra-speed, E e Insight) utilizando-se o equipamento AT2000 com velocidade normal. A maior DBV para o filme D foi observada utilizando-se a processadora Periomat. Conclusões: O filme Insight deve ser processado utilizando-se o sistema roller (AT2000) com velocidade normal para alcançar densidade base e velamento ideal. A utilização da Periomat causa redução da DBV para os filmes Ultra-speed, E e Insight. O filme D é o único que apresenta aumento da DBV neste sistema nonroller. Objectives: To compare base-plus-fog densities of four radiographic films: Ultra-speed, D-Speed; E-Speed and Insight (Eastman Kodak Company, Rochester, USA) using roller and nonroller machines. Methods: Comparative table was constructed for four films using two different processing conditions and the same processing solution (Kodak Readymatic). All films were automatically processed using AT2000 machine (Air Techniques, Hicksville, USA) in normal speed and Periomat machine (Dürr Dental, Bietigheim-Bissingen, Germany). Comparative analysis had been performed to evaluate the base-plus-fog density to each film. Results: Greater base-plus- fog densities were reached in three films (Ultra-speed, E and Insight) using the equipment AT2000 in normal speed. The greater BPFD to D film had been observed to the Periomat machine. Conclusions: The Insight film has to be processed using the roller machine (AT2000) in normal speed to achieve optimal base-plus-fog density. The use of Periomat had caused reduction in BPFD to Ulra-speed, E and Insight films. The D film is the unique that presents increasing in BPFD in this nonroller system.

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Dhakal, Dileep, Thomas Waechtler, Schulz Stefan E, et al. "Surface chemistry of a Cu(I) beta-diketonate precursor and the atomic layer deposition of Cu2O on SiO2 studied by x-ray photoelectron spectroscopy." Universitätsbibliothek Chemnitz, 2014. http://scitation.aip.org/content/avs/journal/jvsta/32/4/10.1116/1.4878815?aemail=author.

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This article has been published online on 21st May 2014, in Journal of Vacuum Science & Technology A: Vac (Vol.32, Issue 4): http://scitation.aip.org/content/avs/journal/jvsta/32/4/10.1116/1.4878815?aemail=author DOI: 10.1116/1.4878815 This article may be accessed via the issue's table of contents at this link: http://scitation.aip.org/content/avs/journal/jvsta/32/4?aemail=author The surface chemistry of the bis(tri-n-butylphosphane) copper(I) acetylacetonate, [(nBu3P)2Cu(acac)], and the thermal atomic layer deposition (ALD) of Cu2O using this Cu precursor as reactant and wet oxygen as co-reactant on SiO2 substrates are studied by in-situ X-ray photoelectron spectroscopy (XPS). The Cu precursor was evaporated and exposed to the substrates kept at temperatures between 22 °C and 300 °C. The measured phosphorus and carbon concentration on the substrates indicated that most of the [nBu3P] ligands were released either in the gas phase or during adsorption. No disproportionation was observed for the Cu precursor in the temperature range between 22 °C and 145 °C. However, disproportionation of the Cu precursor was observed at 200 °C, since C/Cu concentration ratio decreased and substantial amounts of metallic Cu were present on the substrate. The amount of metallic Cu increased, when the substrate was kept at 300 °C, indicating stronger disproportionation of the Cu precursor. Hence, the upper limit for the ALD of Cu2O from this precursor lies in the temperature range between 145 °C and 200 °C, as the precursor must not alter its chemical and physical state after chemisorption on the substrate. 500 ALD cycles with the probed Cu precursor and wet O2 as co reactant were carried out on SiO2 at 145 °C. After ALD, in situ XPS analysis confirmed the presence of Cu2O on the substrate. Ex-situ spectroscopic ellipsometry indicated an average film thickness of 2.5 nm of Cu2O deposited with a growth per cycle of 0.05 Å/cycle. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) investigations depicted a homogeneous, fine, and granular morphology of the Cu2O ALD film on SiO2. AFM investigations suggest that the deposited Cu2O film is continuous on the SiO2 substrate.

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Domnik, Lilith. "Biochemische und strukturelle Untersuchungen der Kohlenmonoxid-Dehydrogenasen CODH-II und CODH-IV aus Carboxydothermus hydrogenoformans." Doctoral thesis, Humboldt-Universität zu Berlin, 2018. http://dx.doi.org/10.18452/19157.

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Die Kohlenmonoxid-Dehydrogenase (CODH) ist ein Schlüsselenzym des reduktiven Acetyl-CoA Wegs, und katalysiert in diesem die Reduktion von CO2 zu CO mit Raten von bis zu 12 s 1. Die Rückreaktion, die Oxidation von CO, katalysiert die CODH mit Raten von bis zu 31000 s-1. Beide Reaktionen finden am aktiven Zentrum des Enzyms, einem [NiFe4S4OHx]-Cluster (C Cluster), statt. Das Genom des hydrogenogenen Bakteriums C. hydrogenoformans beinhaltet fünf putative CODHs, welche vermutlich unterschiedliche Funktionen im Organismus ausüben. Diese Arbeit charakterisiert CODH-II und CODH-IV strukturell und biochemisch. In CODH-II wurden dafür Seitenketten der 1. und 2. Koordinationssphäre des C-Clusters ausgetauscht und einer strukturellen und kinetischen Analyse unterzogen. Der zweite Teil der Arbeit analysiert den Einfluss von O2 auf CODH-II und CODH-IV. In Lösung zeigte CODH-II bei Inkubation mit O2 einen Verlust der CO-Oxidationsaktivität. Analog dazu konnte in CODH-II Kristallen die Zerstörung des C Clusters durch O2 verfolgt werden. Elektrochemisch wurde das Verhalten der CODH-II in der Gegenwart von O2 mit der CODH-IV, für welche eine Rolle in der oxidativen Stressantwort von C. hydrogenoformans diskutiert wird, verglichen. CODH-IV ist sauerstofftoleranter als CODH-II und katalysiert die Oxidation von CO hocheffizient nahe des CO-Diffussionslimits. Die Aufklärung der Struktur von CODH-IV erlaubte die Identifikation einer möglichen Ursache der höheren O2-Toleranz. Die Strukturen beider CODHs ähneln sich stark. Allerdings weist CODH IV an der Rückseite des C-Clusters eine dichtere Packung der Seitenketten auf, wodurch der Cluster von einem Angriff durch O2 abgeschirmt werden könnte. CO-Dehydrogenase (CODH) is a key enzyme of the reductive acetyl-CoA pathway, in which it catalyses the reduction of CO2 to CO with rates up to 12 s-1. CODH catalyses the reverse reaction, the oxidation of CO with rates up to 31000 s-1. Both reactions take place at the active site of the enzyme, a [NiFe4S4OHx] cluster (cluster C). The genome of the hydrogenogenic bacterium C. hydrogenoformans contains five putative CODHs which might serve distinctive functions within the organism. This study characterises CODH-II and CODH-IV structurally and biochemically. Residues of the first and second coordination sphere of cluster C from CODH-II were exchanged and analysed concerning their structural and biochemical properties. The second part of this study analyses the influence of O2 on CODH-II and CODH-IV. CODH-II showed in solution a loss in CO-oxidation activity upon incubation with O2. In an analogous experiment, the destruction of cluster C by O2 was followed crystallographically. A role for CODH-IV in the oxidative stress response of C. hydrogenoformans has been discussed previously. Therefore, the behaviour of CODH-II and CODH-IV was analysed electrochemically in the presence of O2. CODH IV is more O2-tolerant than CODH-II and catalyses the oxidation of CO with high efficiency close to the diffusion limit of CO. Reasons for the enhanced O2-tolerance of CODH-IV could be deduced by elucidating its structure. Generally, both CODHs show high structural similarity. However, at the backside of cluster C CODH-IV shows a tighter packing of residues by which the cluster C might be shielded from O2.

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10

Hühnerfuss, Katja. "Totalreflektions-Röntgenspektrometrie (TXRF) : eine Multielementanalyse zur Datierung altägyptischer Objekte aus Holz /." Diss., Berlin : dissertation.de, 2007. http://www.dissertation.de/buch.php3?buch=5174.

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11

Wright, Gareth. "Fragment based drug discovery for SOD1-ALS and solution X-ray scattering studies on the copper chaperone for SOD1 (hCCS)and its functional complexes with SOD1." Thesis, University of Liverpool, 2011. http://livrepository.liverpool.ac.uk/5473/.

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Amyotrophic lateral sclerosis (ALS) is a fatal disease of the nervous system. The majority of ALS cases are have no attributable genetic link, however approximately 10% are familial and 20 % of these result from mutations in the SOD1 gene. How SOD1 mutation manifests as the ALS phenotype is not clear however the enzyme does gain an aggregative property characterised by SOD1 inclusions in the brain and spinal cord. Drug treatment for sporadic and familial ALS is currently limited to palliatives and there is currently no specific treatment for SOD1 mediated ALS. In order to find molecules that may be of use in the development of SOD1 therapeutics a crystallographic screening pipeline was set up to assess binding of small molecules to both wild-type and SOD1 mutants. Using in silico studies and previous crystallographic work as a starting point, this method revealed several low molecular weight compounds (Mr 183 – 310 gMol-1) that have SOD1 binding activity. These molecules belong to three distinct classes: catecholamine, quinazoline and fluorouridine and occupy two distinct binding sites on the surface of the SOD1 β-barrel in an area known to be important in disease pathogenesis. The incorporation of copper into biological macromolecules such as SOD1 is essential for the viability of most organisms. However, copper is toxic and therefore the intracellular free copper concentration is kept to an absolute minimum. The Copper Chaperone for SOD1 (CCS) is the major pathway for SOD1 copper loading and transfer of an intrasubunit disulphide bond known to stabilise SOD1. Using small angle X-ray scattering combined with online size exclusion chromatography high quality data were acquired for both homodimeric hCCS and the functionally critical hCCS-SOD1 heterodimer. SAXS measurements were made of the hCCS complex with wild-type SOD1 and the disease relevant L38V and I113T SOD1 mutants. A rigid body modelling approach enabled exploration of the conformational dynamics of each species. Homodimeric hCCS is found to adopt positions that would facilitate initial copper acquisition and transfer from domain I to domain III. This domain III is also found in positions that would allow disulphide and copper transfer to SOD1 in the heterodimeric complex. The hCCS-I113T SOD1 complex has characteristics which are convergent with a view of ALS initiated by improperly matured SOD1.

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12

Fesseler, Jochen Martin. "Biochemische und strukturelle Untersuchungen der Kohlenmonoxid-Dehydrogenasen CODH-II und CODH-V aus Carboxydothermus hydrogenoformans." Doctoral thesis, Humboldt-Universität zu Berlin, Lebenswissenschaftliche Fakultät, 2015. http://dx.doi.org/10.18452/17268.

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Eine Vielzahl strikt anaerober Organismen verwendet den reduktiven Acetyl-CoA-Weg zum autotrophen Wachstum mit Kohlenmonoxid als einziger Kohlenstoffquelle. Die Kohlenmonoxid-Dehydrogenase (CODH) ist das Schlüsselenzym dieses Stoffwechselweges und katalysiert die Oxidation von CO mit Raten von bis zu 31,000 s–1 und die Reduktion von CO2 mit bis zu 12 s–1 an einem [Ni4Fe4S-OHx]-Cluster (C-Cluster). Das Genom des thermophilen und hydrogenogenen Bakteriums Carboxydothermus hydrogenoformans enthält insgesamt fünf Gene, die für CODHs kodieren. Anhand der Genumgebung wurden dabei unterschiedliche Rollen für die einzelnen CODHs vorgeschlagen. Für ein besseres Verständnis der molekularen Prozesse in der Katalyse, wurden CODH-IICh und -VCh heterolog in Escherichia coli produziert und biochemisch und strukturell charakterisiert. A variety of strict anaerobic organisms employ the reductive acetyl-CoA path for autotrophic growth, using carbon monoxide as sole carbon source. Carbon monoxide dehydrogenase (CODH) is the key enzyme of the path and catalyzes CO oxidation with rates of 31,000 s–1 and CO2 reduction with rates of 12 s–1 at a [Ni4Fe4S-OHx] cluster (cluster C). The genome of the thermophilic and hydrogenogenic bacterium Carboxydothermus hydrogenoformans contains five copies of genes coding for the catalytic subunit of a CODH. According to the gene environment, different physiological roles for the individual CODHs were proposed. To compare their respective structure and catalytic function, CODH-IICh and -VCh were heterologously produced in Escherichia coli and biochemically and structurally investigated.

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13

Boopathy, Sivakumar. "Investigating Structural and Functional Defects in ALS-causing Profilin 1 Variants." eScholarship@UMMS, 2009. http://escholarship.umassmed.edu/gsbs_diss/923.

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Mutations in profilin 1 (PFN1) cause amyotrophic lateral sclerosis (ALS), a fatal neurodegenerative disease that targets motor neurons. PFN1 is a 15 kDa protein that is best known for its role in actin dynamics. However, little is known about the pathological mechanisms of PFN1 in ALS. In this dissertation, it is demonstrated that certain familial ALS-linked mutations severely destabilize the native conformation of PFN1 in vitro and cause accelerated turnover of the PFN1 protein in neuronal cells. This mutation-induced destabilization can account for the high propensity of ALS-linked variants to aggregate and also provides rationale for their reported functional defects in cell-based assays. The source of this destabilization is illuminated by the crystal structures of several PFN1 proteins, revealing an expanded cavity near the protein core of one ALS variant and predicting a non-surface exposed cavity in another. Functional biochemical experiments point to abnormalities in actin filament nucleation and elongation caused by PFN1 mutants. In HeLa cells, PFN1 is essential for the generation of actin-rich filopodia and expression of mutant PFN1 alters filopodia density further supporting a pathogenesis mechanism involving actin cytoskeleton. Taken together, this dissertation infers that the pathogenesis of ALS due to mutations in PFN1 can be mediated at least by two possibly related mechanisms, a destabilization of the native PFN1 structure and an impact on the actin assembly processes.

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Boopathy, Sivakumar. "Investigating Structural and Functional Defects in ALS-causing Profilin 1 Variants." eScholarship@UMMS, 2017. https://escholarship.umassmed.edu/gsbs_diss/923.

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Mutations in profilin 1 (PFN1) cause amyotrophic lateral sclerosis (ALS), a fatal neurodegenerative disease that targets motor neurons. PFN1 is a 15 kDa protein that is best known for its role in actin dynamics. However, little is known about the pathological mechanisms of PFN1 in ALS. In this dissertation, it is demonstrated that certain familial ALS-linked mutations severely destabilize the native conformation of PFN1 in vitro and cause accelerated turnover of the PFN1 protein in neuronal cells. This mutation-induced destabilization can account for the high propensity of ALS-linked variants to aggregate and also provides rationale for their reported functional defects in cell-based assays. The source of this destabilization is illuminated by the crystal structures of several PFN1 proteins, revealing an expanded cavity near the protein core of one ALS variant and predicting a non-surface exposed cavity in another. Functional biochemical experiments point to abnormalities in actin filament nucleation and elongation caused by PFN1 mutants. In HeLa cells, PFN1 is essential for the generation of actin-rich filopodia and expression of mutant PFN1 alters filopodia density further supporting a pathogenesis mechanism involving actin cytoskeleton. Taken together, this dissertation infers that the pathogenesis of ALS due to mutations in PFN1 can be mediated at least by two possibly related mechanisms, a destabilization of the native PFN1 structure and an impact on the actin assembly processes.

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15

Travnikova, Oksana. "Structure and Dynamics of Core-Excited Species." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8904.

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16

Schreiter, Katja. "Aminosäurefunktionalisierte Chromophore als solvatochrome Sondenmoleküle." Doctoral thesis, Universitätsbibliothek Chemnitz, 2010. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-62805.

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In der vorliegenden Arbeit wird die Synthese und Charakterisierung von chiralen prolylfunktionalisierten Farbstoffen vorgestellt. Als chromophore Schlüsselverbindungen wurden Nitroaniline aber auch größere push-pull pi-Systeme wie Schiffsche Basen, Azofarbstoffe und Merocyanine gewählt. Im Fokus dieser Arbeit stehen dabei deren solvatochrome Eigenschaften, pH-Sensitivität sowie mögliche Wechselwirkung mit Biomolekülen und verschiedenen An- und Kationen. Zusätzlich erfolgten Umsetzungen ausgewählter prolylfunktionalisierter chromophorer Bausteine zu Estern und Amiden. Der Einfluss des Prolylbausteins auf das im Festkörper ausgebildete Wasserstoffbrückenbindungsmusters wurde über Einkristallröntgenstrukturanalysen untersucht und nach der Graph Set Methode von Etter klassifiziert. Neben der Einkristallröntgenstrukturanalyse erfolgte die weitere Untersuchung der Festkörpereigenschaften mit Hilfe von UV/Vis- sowie NMR-spektroskopischen Methoden. Das solvatochrome Verhalten der prolylfunktionalisierten Verbindungen wurde mittels multipler linearer Regressionsanalyse gemäß der LSER- (linear solvation energy relationship) Beziehung nach den Ansätzen von Kamlet-Taft und Catalán beschrieben und vergleichend interpretiert.

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Schade, Alexander. "Synthese und Charakterisierung von enolisierbaren Barbituratfarbstoffen als Sensoren für Nukleinbasenderivate." Doctoral thesis, Universitätsbibliothek Chemnitz, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-215808.

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In dieser Arbeit wird die Synthese neuartiger 5-monosubstituierter Barbituratfarbstoffe mit elektronenziehenden Substituenten in 5-Position beschrieben. Durch diese Funktionalisierung entstehen schaltbare Farbstoffe mit einer farblosen Ketoform und einer farbigen Enolform. Die Einflüsse verschieden stark elektronenziehender Substituenten sowie unterschiedlich großer konjugierter π-Systeme auf die Keto-Enol-Tautomerie wurden untersucht. Dies erfolgt einerseits mittels Röntgeneinkristallstrukturanalysen der Festkörper und andererseits mit solvatochromen Untersuchungen in Lösung. Durch die Keto-Enol-Tautomerie der Barbituratfarbstoffe wird die Wasserstoffbrücken¬bindungssequenz beim Übergang zwischen Keto- und Enol-Form verändert. Es wurde gezeigt, dass durch Zugabe von Rezeptoren mit komplementärer Wasserstoffbrückenbindungssequenz zur Enol-Form das tautomere Gleichgewicht der Barbitursäuren hin zur Enol-Form verschoben werden kann. Um hierzu verlässliche Aussagen zu erhalten wurden vergleichende Experimente mit N,N´-dialkylierten Barbituratfarbstoffen durchgeführt. Aufgrund der Synthesestrategie der Barbituratfarbstoffe, welche ausgehend von Barbituratanionen über nukleophile aromatische Substitutionsreaktionen hergestellt wurden, war es zweckmäßig die Nukleophilieparameter der Barbituratanionen zu ermitteln. Dazu wurde der Ansatz von Mayr gewählt und die Nukleophilie von vier Barbituratanionen bestimmt. Weiterhin konnte in dieser Arbeit die Charakterisierung von ionischen Flüssigkeiten nach der 4-Parameter-Gleichung von Catalán umgesetzt werden. Dabei gelang es erstmal für eine vielzahl verschiedener ionischer Flüssigkeiten die Polarisierbarkeit und Dipolarität getrennt voneinander mit Hilfe zweier solvatochromer Farbstoffe zu ermitteln.

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18

Leonhardt, Christian. "Zinnalkoxide als Präkursoren für zinnhaltige Nanokomposite." Doctoral thesis, Universitätsbibliothek Chemnitz, 2017. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-218790.

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In der vorliegenden Arbeit wird die Synthese von neuartigen Zinn(II)alkoxiden, deren Potential für die Zwillingspolymerisation und die Darstellung von zinnhaltigen organisch-anorganischen Nanokompositen beschrieben. Partielle Hydrolyse der Zinn(II)alkoxide führt zur Bildung von fünf- und sechskernigen Zinnoxidoclustern, die eine gute Löslichkeit in organischen polaren Lösungsmitteln besitzen. Eine Nachbehandlung der durch Zwillingspolymerisation erhaltenen Hybridmaterialien unter reduzierenden Bedingungen (Ar/H2) liefert Nanokomposite bestehend aus Zinnnanopartikeln eingebettet in eine Kohlenstoff/Siliziumdioxid-Matrix. Weiterhin werden verschiedene metallhaltige Additive wie z.B. Carboxylate in der Zwillingspolymerisation verwendet und deren Eignung zur Darstellung von zinnhaltigen Nanokompositen sowie zur Legierungsbildung mit Zinn im Nanokomposit untersucht. Mit ausgewählten Materialien werden elektrochemische Messungen durchgeführt, wobei deren potentieller Einsatz als Anodenmaterial für Lithiumionen-Batterien geprüft wird (Kooperation BASF SE, Research Performance Materials GMV/P). Die Charakterisierung der neu synthetisierten Verbindungen und Nanokomposite erfolgt unter anderem mittels Einkristallröntgenstrukturanalyse, Röntgenpulverdiffraktometrie, NMR-Spektroskopie, Infrarotspektroskopie, Elektronenmikroskopie sowie thermischen Analysemethoden

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19

Santana, Francielli Sousa. "Estudo da influência de ligantes N - e O - doadores frente aos íons cobre(II), cobalto(II) e manganês(II) na formação de compostos de coordenação." Universidade Tecnológica Federal do Paraná, 2017. http://repositorio.utfpr.edu.br/jspui/handle/1/2731.

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A organização e a estabilidade de compostos de coordenação, no estado sólido, pode ser correlacionada com os ligantes diretamente coordenados a íons metálicos e com as interações não covalentes estabelecidas entre os ligantes e solventes de cristalização. O presente trabalho avaliou a influência dos pré ligantes ácido 2,6-dihidróxibenzoico (Hdhb), ácido benzoico (Hbzt), ácido oxálico (H2ox) e 2,2’-bipiridina (bipi), capazes de realizar interações não covalentes, em sua reatividade frente a sais de cobre(II), cobalto(II) e manganês(II). Foram avaliadas diferentes combinações de ligantes para cada íon metálico e condições de reação, gerando um total de dez produtos caracterizados por DRX de monocristal. Dentre eles, os complexos [Cu2( ox)(bzt)2(bipi)2(H2O)2] (A), [Co(H2O)6](dhb)2·2H2O (B) e [Mn(H2O)6](dhb)2·2H2O (C) são inéditos. Estes produtos foram avaliados em sua composição elementar, analisados por técnicas difratométricas (DRX de pó e de monocristal) e espectroscópicas (IV, Raman, RPE e Uv/Vis). Os dados estruturais foram correlacionados com as propriedades espectroscópicas, termogravimétricas e magnéticas. O produto A foi obtido em 90 % de rendimento a partir da reação de Cu(CH3COO)2·H2O com os pré-ligantes Hbzt, H2ox e bipi, em metanol a 70 °C. A análise por DRX de monocristal revelou que em A todos os ligantes contribuem para a manifestação de interações não covalentes do tipo ligações de hidrogênio e interação . A análise por RPE e medidas de susceptibilidade magnética à temperatura ambiente indicaram a existência de interação magnética entre os centros de cobre(II). Medidas de susceptibilidade magnética com variação de temperatura revelaram uma interação ferromagnética (J = 3,26 cm-1) mais forte que a apresentada por complexos análogos. Medidas termogravimétricas mostraram que a decomposição de A se inicia em 55 °C com a perda de 2 H2O, seguida da perda dos ligantes orgânicos entre 136 e 900 °C. Os produtos B e C, de estruturas análogas, foram obtidos em 97 e 99 % de rendimento, respectivamente, a partir da reação de CoCl2·6H2O ou MnCl2·4H2O com o pré-ligante Hdhb, em água a 70 °C. A análise por DRX de monocristal revelou que não ocorreu a coordenação do íon dhb, provavelmente devido a estabilização do carboxilato livre por duas ligações de hidrogênio intramoleculares assistidas por carga. A rede cristalina de B e C também é estabilizada por interações  e por ligações de hidrogênio intermoleculares formadas a partir das águas coordenadas e de cristalização. A decomposição térmica de B e C se inicia com a perda de moléculas de água a temperaturas inferiores a 55 °C e a perda total da parte orgânica ocorre acima de 600 °C. Os compostos obtidos neste trabalho evidenciaram que a estrutura e o grau de agregação dos compostos são dependentes da habilidade de coordenação do ligante ao íon metálico e das interações não covalentes nos ligantes livres e nos complexos formados. The organization and stability of coordination compounds could be correlated to structural features, as the number and nature of ligands coordinated to the metallic ions and with noncovalent interactions established between the ligands and with crystallization solvents. The present work evaluated the influence of the pre-ligands 2,6-dihydroxybenzoic acid (Hdhb), benzoic acid (Hbzt), oxalic acid (H2ox), and 2,2' bipyridine (bipi), capable to perform noncovalent interactions, in its reactivity to copper(II), cobalt(II) and manganese(II) salts. For each metallic ion, and reaction condition were evaluated with different combinations of ligands, producing 10 different structures characterized by single crystal XRD. Among them, the complexes [Cu2( ox)(bzt)2(bipi)2(H2O)2] (A), [Co(H2O)6](dhb)2·2H2O (B), and [Mn(H2O)6](dhb)2·2H2O (C) were synthesized for the first time in this work. Those products were characterized by elemental analysis and diffractometric (powder and single crystal XRD) and spectroscopic (IR, Raman, EPR and Uv/Vis) techniques. Moreover, spectroscopic, thermogravimetric and magnetic properties of A, B and C, were attempt correlated with their structural features. Product A was obtained with 90% of yield from the reaction of Cu(CH3COO)2·H2O with the pre-ligands Hbzt, H2ox, and bipy, in methanol at 70 °C. Single crystal XRD analysis of A evidenced that all ligands interact through noncovalent interactions, as hydrogen bonds and  interaction. EPR and magnetic susceptibility measurements strongly suggest the existence of magnetic interaction between the copper(II) centres. In addition, magnetic susceptibility measurement varying temperature revealed a ferromagnetic exchange (J = 3.26 cm-1) stronger than those observed for analogous complexes. Thermal decomposition of A starts at 55 °C with the loss of two water molecules, succeed by the loss of the organic ligands (136 – 900 °C). Product B and C showed similar structures and were obtained in 97 and 99 % of yield, respectively, from the reaction of CoCl2·6H2O or Mn2Cl2·4H2O with Hdhb, in water at 70° C. Single crystal XRD analysis revealed that dhb ion remains as counterion of the aqua complexes, probably due the stabilization of the free carboxylate by two intramolecular charge-assisted hydrogen bonds. The crystal lattice of B and C is also stabilized by  interactions and intermolecular hydrogen bonds from both coordinated and crystallization water molecules. According to TGA curves, the thermal decomposition of B and C starts with the loss of water molecules below 55° C, and a complete weight-loss of organic ligands occurs above 600° C for both complexes. The correlation between the nature of all products obtained with synthetic conditions revealed that the structure and degree of aggregation depends on the coordination ability of the ligand to the metallic ion and on the noncovalent interactions in the free ligands and complexes formed.

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Zschornak, Matthias. "Defect-induced local electronic structure modifications within the system SrO - SrTiO3 - TiO2." Doctoral thesis, Technische Universitaet Bergakademie Freiberg Universitaetsbibliothek "Georgius Agricola", 2015. http://nbn-resolving.de/urn:nbn:de:bsz:105-qucosa-169703.

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Owing to their versatile orbital character with both local and highly dispersive degrees of freedom, transition metal oxides span the range of ionic, covalent and metallic bonding. They exhibit a vast diversity of electronic phenomena such as high dielectric, piezoelectric, pyroelectric, ferroelectric, magnetic, multiferroic, catalytic, redox, and superconductive properties. The nature of these properties arises from sensitive details in the electronic structure, e.g. orbital mixing and orbital hybridization, due to non-stoichiometry, atomic displacements, broken symmetries etc., and their coupling with external perturbations. In the work presented here, these variations of the electronic structure of crystals due to structural and electronic defects have been investigated, exemplarily for the quasi-binary system SrO - SrTiO3 - TiO2. A number of binary and ternary structures have been studied, both experimentally as well as by means of electronic modeling. The applied methods comprise Resonant X-ray Scattering techniques like Diffraction Anomalous Fine Structure, Anisotropy of Anomalous Scattering and X-ray Absorption Fine Structure, and simultaneously extensive electronic calculations by means of Density Functional Theory and Finite Difference Method Near-Edge Structure to gain a thorough physical understanding of the underlying processes, interactions and dynamics. It is analyzed in detail how compositional variations, e.g. manifesting as oxygen vacancies or ordered stacking faults, alter the short-range order and affect the electronic structure, and how the severe changes in mechanical, optical, electrical as well as electrochemical properties evolve. Various symmetry-property relations have been concluded and interpreted on the basis of these modifications in electronic structure for the orbital structure in rutile TiO2, for distorted TiO6 octahedra and related switching mechanisms of the Ti valence, for elasticity and resistivity in strontium titanate, and for surface relaxations in Ruddlesden-Popper phases. Highlights of the thesis include in particular the methodical development regarding Resonant X-Ray Diffraction, such as the first use of partially forbidden reflections to get the complete phase information not only of the tensorial structure factor but of each individual atomic scattering tensor for a whole spectrum of energies, as well as the determination of orbital degrees of freedom and details of the partial local density of states from these tensors. On the material side, the most prominent results are the identification of the migration-induced field-stabilized polar phase and the exergonic redox behavior in SrTiO3 caused by defect migration and defect separation.

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21

Miersch, Linda. "Synthese und Charakterisierung neuartiger Bismutoxido-Cluster als molekulare Vorstufen für organisch-anorganische Hybridmaterialien." Doctoral thesis, Universitätsbibliothek Chemnitz, 2012. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-90797.

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In der vorliegenden Arbeit wird die Synthese neuartiger, polynuklearer Bismutoxido-Cluster sowie deren Potential zur Verwendung als Bausteine zum Aufbau organisch-anorganischer Hybridmaterialien beschrieben. Die molekularen Verbindungen werden nach partieller Hydrolyse eines basischen Bismutnitrats in DMSO erhalten. Durch Zugabe von Additiven wie Carbon- und Sulfonsäuren können funktionalisierte Bismutoxido-Cluster erzeugt werden, die eine gute Löslichkeit in organischen polaren Lösungsmitteln besitzen. Die Charakterisierung der Produkte erfolgte mittels Einkristallröntgenstrukturanalyse, NMR- und IR-Spektroskopie sowie ESI-Massenspektrometrie. Erste Untersuchungen zur Synthese röntgenopaker organisch-anorganischer Hybridmaterialien auf der Basis von Bismutoxido-Clustern und Methylmethacrylat wurden durchgeführt. Hierzu wurde der nanoskalige Bismutoxido-Cluster [Bi38O45(OMc)24] als anorganischer Baustein gewählt. Die Oberfläche des Bismut-Sauerstoff-Gerüsts dieser Verbindung ist mit Methacrylat-Liganden bedeckt, welche eine gute Löslichkeit vermitteln und durch ihre polymerisierbaren Funktionalitäten eine kovalente Anbindung z. B. an Vinylmonomere ermöglichen. Die radikalische Copolymerisation von [Bi38O45(OMc)24] mit Methylmethacrylat liefert transparente Komposite, die anhand von Festkörper-NMR-Spektroskopie, IR-Spektroskopie sowie TG- und DSC-Analyse charakterisiert wurden.

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22

Ottosson, Niklas. "Aqueous Solutions as seen through an Electron Spectrometer : Surface Structure, Hydration Motifs and Ultrafast Charge Delocalization Dynamics." Doctoral thesis, Uppsala universitet, Yt- och gränsskiktsvetenskap, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-151435.

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In spite of their high abundance and importance, aqueous systems are enigmatic on the microscopic scale. In order to obtain information about their geometrical and electronic structure, simple aqueous solutions have been studied experimentally by photo- and Auger electron spectroscopy using the novel liquid micro-jet technique in conjunction with synchrotron radiation. The thesis is thematically divided into three parts. In the first part we utilize the surface sensitivity of photoelectron spectroscopy to probe the distributions of solutes near the water surface. In agreement with recent theoretical predictions we find that large polarizable anions, such as I- and ClO4-, display enhanced surface propensities compared to smaller rigid ions. Surface effects arising from ion-ion interactions at higher electrolyte concentrations and as function of pH are investigated. Studies of linear mono-carboxylic acids and benzoic acid show that the neutral molecular forms of such weak acids are better stabilized at the water surface than their respective conjugate base forms. The second part examines what type of information core-electron spectra can yield about the chemical state and hydration structure of small organic molecules in water. We demonstrate that the method is sensitive to the protonation state of titratable functional groups and that core-level lineshapes are dependent on local water hydration configurations. Using a combination of photoelectron and X-ray absorption spectroscopy we also show that the electronic re-arrangement upon hydrolysis of aldehydes yields characteristic fingerprints in core-level spectra. In the last part of this thesis we study ultrafast charge delocalization dynamics in aqueous solutions using resonant and off-resonant Auger spectroscopy. Intermolecular Coulombic decay (ICD) is found to occur in a number of core-excited solutions where excess energy is transferred between the solvent and the solute. The rate of ultrafast electron delocalization between hydrogen bonded water molecules upon oxygen 1s resonant core-excitation is found to decrease upon solvation of inorganic ions. The presented work is illustrative of how core-level photoelectron spectroscopy can be valuable in the study of fundamental phenomena in aqueous solutions.

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Silva, André Luis Bonfim Bathista e. "Estudo da dinâmica molecular em copolímeros em bloco compostos de poli(metacrilato de metila), poli(ácido acrílico) e poli(acrilato de chumbo) por técnicas de ressonância magnética nuclear e análise térmica." Universidade de São Paulo, 2009. http://www.teses.usp.br/teses/disponiveis/88/88131/tde-14102010-153133/.

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Esta tese envolveu o estudo da dinâmica molecular em copolímeros em bloco compostos de poli(metacrilato de metila) (PMMA), poli(ácido acrílico) (PAA) e Poli(acrilato de chumbo) (PAPb) por técnicas de Ressonância Magnética Nuclear e de análise térmica (DSC e DMTA). Estes copolímeros em bloco foram sintetizados visando a obtenção de compostos para serem utilizados, tanto como lentes oftálmicas com maiores índices de refração, como materiais dedicados à proteção radiológica, sendo estas duas propriedades de emprego individual ou integrado. Para o estudo destes materiais, as amostras foram confeccionadas com várias composições, incluindo aquelas nas formas puras contendo apenas um bloco, resultantes da combinação de dois blocos, e as triblocos, com diferentes quantidades relativas de PAPb, variando de 1 a 40%. Para o caso do PMMA, a dinâmica molecular é bem conhecida, sendo caracterizada por uma relaxação β, que envolve mais especificamente movimentos de seus ramos laterais e que ocorre dentro de um amplo intervalo de temperatura centrado em torno da ambiente, e pela transição vítrea, que envolve, predominantemente, movimentos da cadeia principal que ocorrem para temperaturas em torno de 100oC. Devido à extensão destes dois eventos em grandes intervalos de temperatura, eles acabam se superpondo já em temperaturas abaixo de 100oC. O fato da relaxação β ocorrer para o PMMA em torno da temperatura ambiente, confere-lhe uma de suas características mais importantes, não ser quebradiço. Porém, devido à presença do grupo hidroxila no PAA, que permite a ocorrência de ligações de hidrogênio entre os diferentes ramos laterais, a relaxação β é suprimida neste material, tornando-o quebradiço e não adequado para as aplicações desejadas. No caso do copolímero tribloco, espera-se que o PAPb também possa interferir na característica mecânica final do material, em função de sua participação na dinâmica molecular do copolímero. Para este estudo foram preparadas várias amostras com diferentes quantidades relativas de PMMA, PAA e PAPb, de modo entendermos a dinâmica molecular destes materiais, individual e coletivamente, afim de selecionar os mais indicados para as aplicações tecnológicas almejadas. Para o estudo destas amostras, utilizamos tanto técnicas de análise térmica (DSC e DMTA), que fornecem, de forma relativamente rápida, dados importantes sobre a dinâmica macroscópica, quanto métodos básicos e avançados de RMN no estado sólido, que propiciam informações mais detalhadas sobre a dinâmica molecular. Estes estudos indicaram que a presença do PAA, obrigatória na rota de síntese utilizada para a inserção do PAPb, é um elemento indesejável no produto final, pois ele sempre atua na supressão da relaxação β. Adicionalmente, os dados obtidos indicaram que o PAPb, em grandes quantidades, também age na supressão desta relaxação. Embora a proposição destes novos materiais para a área oftálmica não ser muito adequada, já que a quantidade de PAPb necessária para a obtenção de amostras com bons índices de refração deve ser grande (bem acima de 5%, quando elas tornam-se quebradiças), as amostras com pequenos conteúdos de PAPb (até 5%) permitiram uma redução de até 50% dos raios-x incidentes. Finalmente, os estudos realizados por técnicas que observam detalhes da dinâmica molecular, tanto em níveis macroscópicos (DSC e DMTA), quanto moleculares (RMN), ofereceram excelentes informações básicas tanto sobre a mobilidade dos diferentes ramos que compõem os copolímeros em bloco, quanto a interação/miscibilidade entre os diferentes blocos, que afeta também a dinâmica global do sistema. This thesis involved the study of molecular dynamics in triblock copolymers consisting of poly (methyl methacrylate) (PMMA), poly (acrylic acid) (PAA) and Poly (lead acrylate) (PAPb) by solid-state Nuclear Magnetic Resonance (NMR) and thermal analyses (DSC and DMTA). These block copolymers were synthesized in order to obtain materials not only presenting higher refractive index but also offering good radiological protection, which are useful for individual and combined applications. For the study of these materials, the samples were prepared with various compositions, including those in pure form containing only a block, resulting from the combination of two blocks, and the triblock with different relative amounts of PAPb, ranging from 1 to 40%. In the case of PMMA, the molecular dynamics is well known, characterized by a β relaxation, which involves more specifically the ester side-group dynamics occurring within a broad temperature range centered around the room temperature, and the glass transition, predominantly involving the main chain dynamics that occur for temperatures around 100oC. Due to large extension of these two dynamical events in wide temperature ranges, they merge at temperatures below 100oC. The fact that the β relaxation occurs for the PMMA around the room temperature, confers to it one of its most important features, toughness. However, due to the presence of the hydroxyl group in PAA, which allows the occurrence of hydrogen links between different branches, the β relaxation in this material is strongly suppressed, making it brittle and not suitable for the desired applications. In the case of the triblock copolymer, it is also expected that PAPb may also interfere with the mechanical properties of the final material due to its involvement in the full molecular dynamics of the copolymer. For this study, several samples were prepared with different relative amounts of PMMA, PAA and PAPb, in order to understand the molecular dynamics of these materials, individually and collectively, and select the most suitable ones for the desired technological applications. To characterize and study these samples, we employed thermal analyses (DSC and DMTA), which give quick and important data on the macroscopic dynamics, and basic and advanced solid-state NMR methods, which provide more detailed information about he molecular dynamics. These studies indicated that PAA, necessary along the synthesis route used for the insertion of PAPb in the triblock copolymers, is an undesirable element in the final product, because it is always acting on the suppression of β relaxation. Although the proposition of these new materials for the ophthalmic area is not very appropriate, since the amount of PAPb necessary to obtain good refraction indexes would be necessarily large (over 5%, when they become brittle), the samples with small amounts of PAPb (up to 5%, when they present good mechanical properties) allowed a significant reduction of about 50% of the incident x-rays. Finally, using solid-state NMR methods, including modern Exchange experiments and thermal analyses (DSC and DMTA), it was possible to understand in detail the individual and cooperative motions of the main chain and side groups. The most import result obtained indicate that, despite being important inserting PAPB and PAA in the block copolymer for improving the desired optical and x-ray shielding properties, the presence of these blocks tend to suppress the β relaxation, reducing thesample mechanical properties.

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Gutierrez, Marcelo Sette. "A oferta de tomógrafo computadorizado para o tratamento do acidente vascular cerebral agudo, no Brasil, sob o ponto de vista das desigualdades geográficas e sociais." reponame:Repositório Institucional da FIOCRUZ, 2009. https://www.arca.fiocruz.br/handle/icict/2401.

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Made available in DSpace on 2011-05-04T12:36:23Z (GMT). No. of bitstreams: 0 Previous issue date: 2009 O acidente vascular cerebral (AVC) é uma das principais causas de morbidade e mortalidade, tanto em países desenvolvidos quanto nos menos desenvolvidos. No Brasil essa patologia tem sido responsável por mais óbitos que a doença coronária. Alguns aspectos do cuidado com o AVC são comuns para todos os tipos patológicos, mas existem diferenças fundamentais no tratamento de pacientes com AVC isquêmico e AVC hemorrágico. Assim, o cuidado com o paciente com sintomas de AVC depende muito de um diagnóstico rápido e acurado do processo patológico em andamento. Nesse contexto, o exame de imagem do cérebro por tomografia computadorizada pode proporcionar um diagnóstico acurado da natureza e da extensão do problema, e identificar se ele é isquêmico ou hemorrágico. Todavia, tomógrafos computadorizados (TC) são equipamentos de custo relativamente alto, o que se torna um problema diantedo quadro comum de escassez de recursos econômicos para os sistemas de saúde. Isso reflete a necessidade de se ofertar essa tecnologia para a população, da forma mais racional e equitativa possível. Nesse cenário, por intermédio do levantamento de informações em bancos de dados públicos, sobre internação, mortalidade, população, índice de desenvolvimento humano e oferta de TC; e da utilização de sistemas de informação geográfica para o mapeamento desses parâmetros no território nacional; procurou-se caracterizar a oferta de TC no Brasil e a sua adequação às necessidades de saúde dos pacientes com AVC. Os resultados encontrados no universo pesquisado mostram uma distribuição geográfica de TC pouco equitativa, e uma concentração da oferta dessa tecnologia nos municípios mais populosos e de melhor situação socioeconômica. A metodologia adotada permitiu, ainda, observar uma associação da condição socioeconômica e do local de residência com a internação em municípios com serviços de saúde mais bem equipados para o cuidado com o AVC, o que caracteriza uma situação de desigualdade geográfica e social no acesso aos serviços de saúde para o atendimento ao AVC. Stroke is one of the main causes of morbidity and mortality not only in developed countries but also in developing ones. In Brazil, this pathology has been responsible for more deaths than heart disease. Some aspects of the treatment of stroke are common to all the pathologic types but there are fundamental differences in the care of patients with ischemic stroke and of those with hemorrhagic stroke. Thus, treatment of patients with stroke symptoms is highly dependent on a fast and accurate diagnostic of the pathologic process in progress. In this context, the image exam of the brain through computerized tomography can offer a correct diagnostic of the nature and extension of the problem, as well as identify if it is ischemic or hemorrhagic. However, computerized tomography scanners are relatively expensive equipments, what makes it a problem in the face of the common lack of economic resources to health systems. This reflects the necessity of offering this technology to population, in the most rational and equitable way as possible. In this scenery, through the information picked in public data bases about hospital admission, mortality, population, human developing index and supply of computerized tomography; and also the use of geographic information systems to the mapping of these parameters in national territory; it has been characterized the supply of computerized tomography in Brazil and its association to the health needs of the patients with stroke. The results show inequity in geographic distribution of computerized tomography scanners as well as a concentration of this technology in the most populous cities and those with a better economic situation. The methodology that has been adopted also allowed us to observe the association of the social-economic condition and place of residence, with hospital admissions in cities with better equipped health services for treating stroke, characterizing a situation of social and geographic inequality in the access to stroke adequate diagnosis and treatment.

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Lindblad, Andreas. "A Treatise on the Geometric and Electronic Structure of Clusters : Investigated by Synchrotron Radiation Based Electron Spectroscopies." Doctoral thesis, Uppsala University, Department of Physics and Materials Science, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8463.

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Clusters are finite ensembles of atoms or molecules with sizes in the nanometer regime (i.e. nanoparticles). This thesis present results on the geometric and electronic structure of homogeneous and heterogeneous combinations of atoms and molecules. The systems have been studied with synchrotron radiation and valence, core and Auger electron spectroscopic techniques.The first theme of the thesis is that of mixed clusters. It is shown that by varying the cluster production technique both structures that are close to that predicted by equilibrium considerations can be attained as well as far from equilibrium structures.Electronic processes following ionization constitute the second theme. The post-collision interaction phenomenon, energy exchange between the photo- and the Auger electrons, is shown to be different in clusters of argon, krypton and xenon. A model is proposed that takes polarization screening in the final state into account. This result is of general character and should be applicable to the analysis of core level photoelectron and Auger electron spectra of insulating and semi-conducting bulk materials as well.Interatomic Coloumbic Decay is a process that can occur in the condensed phases of weakly bonded systems. Results on the time-scale of the process in Ne clusters and mixed Ar/Ne clusters are herein discussed, as well observations of resonant contributions to the process. In analogy to Auger vis-à-vis Resonant Auger it is found that to the ICD process there is a corresponding Resonant ICD process possible. This has later been observed in other systems and by theoretical calculations as well in subsequent works by other groups.Delocalization of dicationic valence final states in the hydrogen bonded ammonia clusters and aqueous ammonia has also been investigated by Auger electron spectroscopy. With those results it was possible to assign a previously observed feature in the Auger electron spectrum of solid ammonia.

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Pokapanich, Wandared. "Solvent–Solute Interaction : Studied by Synchrotron Radiation Based Photo and Auger Electron Spectroscopies." Doctoral thesis, Uppsala universitet, Yt- och gränsskiktsvetenskap, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-138749.

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Aqueous solutions were studied using photoelectron and Auger spectroscopy, based on synchrotron radiation and a liquid micro-jet setup. By varying the photon energy in photoelectron spectra, we depth profiled an aqueous tetrabutylammonium iodide (TBAI) solution. Assuming uniform angular emission from the core levels, we found that the TBA+ ions were oriented at the surface with the hydrophobic butyl arms sticking into the liquid. We investigated the association between ions and their neighbors in aqueous solutions by studying the electronic decay after core ionization. The (2p)−1 decay of solvated K+ and Ca2+ ions was studied. The main features in the investigated decay spectra corresponded to two-hole final states localized on the ions. The spectra also showed additional features, related to delocalized two-hole final states with vacancies on a cation and a neighboring water molecule. These two processes compete, and by comparing relative intensities and using the known rate for the localized decay, we determined the time-scale for the delocalized process for the two ions. We compared to delocalized electronic decay processes in Na+, Mg2+, and Al3+, and found that they were slower in K+ and Ca2+, due to different internal decay mechanisms of the ions, as well as external differences in the ion-solute distances and interactions. In the O 1s Auger spectra of aqueous metal halide solutions, we observed features related to delocalized two-hole final states with vacancies on a water molecule and a neighboring solvated anion. The relative intensity of these feature indicated that the strength of the interaction between the halide ions and water correlated with ionic size. The delocalized decay was also used to investigate contact ion pair formation in high concentrated potassium halide solutions, but no concrete evidence of contact ion pairs was observed. Felaktigt tryckt som Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 726

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Malachias, Angelo. "X-ray Study of Strain, Composition, Elastic energy ans Atomic ordering in Ge islands on Si(001)." Phd thesis, 2005. http://tel.archives-ouvertes.fr/tel-00009788.

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Neste trabalho foram utilizadas técnicas de difração de raios-x para estudar propriedades químicas e estruturais de ilhas de Ge:Si(001). Através de experimentos de difração por incidência rasante foi realizado um mapeamento estrutural da relaxação de strain dentro de pirâmides e domos de Ge. Alterando-se a energia dos raios-x próximo à borda K do Ge – em medidas de difração anômala – foi possível determinar a composição química dos dois tipos de ilhas. A energia elástica, obtida correlacionando-se estes dois resultados, provou ser um dos fatores responsáveis pelas transições morfológicas neste sistema. Uma extensão dos resultados, com o uso de um novo método de análise, permitiu um completo mapeamento tri-dimensional da estrutura e estequiometria dos domos de Ge. Por último, foi observada a existência de uma liga ordenada de SiGe dentro dos domos, indicando o importante papel da cinética de crescimento na incorporação de Si nas ilhas.

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Gerber, Kinga [Verfasser]. "X-ray crystallographic studies on Mlc and Aes, two transcriptional modulators from Escherichia coli / vorgelegt von Kinga Gerber." 2005. http://d-nb.info/975797492/34.

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Müller, Ilka. "Strukturuntersuchungen zum Reaktionsmechanismus an der Alkylsulfatase AtsK aus Pseudomonas putida S-313." Doctoral thesis, 2003. http://hdl.handle.net/11858/00-1735-0000-0006-B6B0-8.

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Lin, John Jia An. "Spatial coherence measurement of undulator radiation using uniformly redundant arrays." 2003. http://repository.unimelb.edu.au/10187/1108.

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Synchrotron light source are accelerating research and development and fueling innovation in a wide range of research disciplines and industries worldwide. The third-generation synchrotron radiation facilities such as Advanced Photon Source (APS), produce ultra-brilliant x-rays using insertion devices consisting mainly of undulators, which provide exciting opportunities for advanced research into materials, earth science, life science, and medicine. Using high brightness x-ray radiation with high spatial coherence, unique coherence-based experiments are now becoming possible: coherence imaging techniques such as phase contrast imaging, holography, and tomography, are under intensive development, opening up a range of new areas of investigation. At the same time some useful optical elements used in the synchrotron radiation system have been created rapidly. Crucial to the development of all these fields is some knowledge of the spatial coherence of the light produced by these sources. In other words, the characterization of spatial coherence is a high priority. The aim of this project is to develop a theoretical and experimental program to allow the measurement of the spatial coherence of synchrotron radiation. A technique to measure the spatial coherence of x-rays from undulators is presented. The essence of the coherence measurement technique is based on the interpretation of a complex diffraction pattern. We measure the spatial coherence function of a 7.9 keV x-ray beam from an undulator at a third-generation synchrotron (APS) using a sophisticated diffracting aperture known as a Uniformly Redundant Array (URA). The URA was also used to measure the spatial coherence function for soft x-rays at the APS. When a traditional Young’s double-slit experiment is used to test the degree of coherence, the separations of the two-slit have to be changed repeatedly to full map the spatial coherence function. The URA is a complex aperture consisting of many slits, (or, for a two-dimensional array, pinholes), organized such that all possible slit separations occur, and do so with exactly the same frequency. One might regard the URA as able to simultaneously perform many Young’s experiments a precisely equal number of times across the full range of slit separations permitted by the overall size of the URA. Therefore one experiment using a one-dimensional (1D) URA can perform the equivalent of multiple double-slit experiments. The diffraction theory developed in this thesis a convenient theoretical basis for interpreting this diffraction pattern.

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Gupta, Subhra Sen. "Theoretical Investigations Of Core-Level Spectroscopies In Strongly Correlated Systems." Thesis, 2006. https://etd.iisc.ac.in/handle/2005/421.

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Ever since the discovery of exotic phenomena like high temperature (Tc) superconductivity in the cuprates and colossal magnetoresistance in the manganites, strongly correlated electron systems have become the center of attention in the ﬁeld of condensed matter physics research. This renewed interest has been further kindled by the rapid development of sophisticated experimental techniques and tremendous computational power. Computation plays a pivotal role in the theoretical investigation of these systems, because one cannot explain their complicated phase diagrams by simple, exactly solvable models. Among the plethora of experimental techniques, various kinds of high energy electron spectroscopies are fast gaining importance due to the multitude of physical properties and phenomena which they can access. However the physical processes involved and the interpretation of the spectra obtained from these spectroscopies are extremely complex and require extensive theoretical modelling. This thesis is concerned with the theoretical modelling of a certain class of high energy electron spectroscopies, viz. the core-level electron spectroscopies, for strongly correlated systems of various kinds. The spectroscopies covered are Auger electron spectroscopy (AES), core-level photoemission spectroscopy (core-level PES) and X-ray absorption spec- troscopy (XAS), which provide non-magnetic information, and also X-ray magnetic circular and linear dichroism (XMCD and XMLD), which provide magnetic information. .

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Gupta, Subhra Sen. "Theoretical Investigations Of Core-Level Spectroscopies In Strongly Correlated Systems." Thesis, 2006. http://hdl.handle.net/2005/421.

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Ever since the discovery of exotic phenomena like high temperature (Tc) superconductivity in the cuprates and colossal magnetoresistance in the manganites, strongly correlated electron systems have become the center of attention in the ﬁeld of condensed matter physics research. This renewed interest has been further kindled by the rapid development of sophisticated experimental techniques and tremendous computational power. Computation plays a pivotal role in the theoretical investigation of these systems, because one cannot explain their complicated phase diagrams by simple, exactly solvable models. Among the plethora of experimental techniques, various kinds of high energy electron spectroscopies are fast gaining importance due to the multitude of physical properties and phenomena which they can access. However the physical processes involved and the interpretation of the spectra obtained from these spectroscopies are extremely complex and require extensive theoretical modelling. This thesis is concerned with the theoretical modelling of a certain class of high energy electron spectroscopies, viz. the core-level electron spectroscopies, for strongly correlated systems of various kinds. The spectroscopies covered are Auger electron spectroscopy (AES), core-level photoemission spectroscopy (core-level PES) and X-ray absorption spec- troscopy (XAS), which provide non-magnetic information, and also X-ray magnetic circular and linear dichroism (XMCD and XMLD), which provide magnetic information. .

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Claßen, Vera Nicole [Verfasser]. "Polymorphismen im DNA-Reparatursystem der X-ray-repair-cross-complementing-Gene (XRCC1) als Faktoren der genetischen Prädisposition arbeitsbedingter Lungenkrebserkrankungen / vorgelegt von Vera Nicole Claßen." 2008. http://d-nb.info/992084334/34.

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Müller, Matthias. "Hochauflösende Bildgebung und NEXAFS-Spektroskopie mit weicher Röntgenstrahlung aus laserinduzierten Plasmen." Doctoral thesis, 2018. http://hdl.handle.net/11858/00-1735-0000-002E-E566-6.

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Leonhardt, Christian. "Zinnalkoxide als Präkursoren für zinnhaltige Nanokomposite." Doctoral thesis, 2016. https://monarch.qucosa.de/id/qucosa%3A20640.

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In der vorliegenden Arbeit wird die Synthese von neuartigen Zinn(II)alkoxiden, deren Potential für die Zwillingspolymerisation und die Darstellung von zinnhaltigen organisch-anorganischen Nanokompositen beschrieben. Partielle Hydrolyse der Zinn(II)alkoxide führt zur Bildung von fünf- und sechskernigen Zinnoxidoclustern, die eine gute Löslichkeit in organischen polaren Lösungsmitteln besitzen. Eine Nachbehandlung der durch Zwillingspolymerisation erhaltenen Hybridmaterialien unter reduzierenden Bedingungen (Ar/H2) liefert Nanokomposite bestehend aus Zinnnanopartikeln eingebettet in eine Kohlenstoff/Siliziumdioxid-Matrix. Weiterhin werden verschiedene metallhaltige Additive wie z.B. Carboxylate in der Zwillingspolymerisation verwendet und deren Eignung zur Darstellung von zinnhaltigen Nanokompositen sowie zur Legierungsbildung mit Zinn im Nanokomposit untersucht. Mit ausgewählten Materialien werden elektrochemische Messungen durchgeführt, wobei deren potentieller Einsatz als Anodenmaterial für Lithiumionen-Batterien geprüft wird (Kooperation BASF SE, Research Performance Materials GMV/P). Die Charakterisierung der neu synthetisierten Verbindungen und Nanokomposite erfolgt unter anderem mittels Einkristallröntgenstrukturanalyse, Röntgenpulverdiffraktometrie, NMR-Spektroskopie, Infrarotspektroskopie, Elektronenmikroskopie sowie thermischen Analysemethoden

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König, Verena. "Kristallstrukturuntersuchungen zum Katalyse- und Regulationsmechanismus der Tyrosin-regulierten 3-Deoxy-D-arabino-Heptulosonat-7-Phosphat-Synthase aus Saccharomyces cerevisiae." Doctoral thesis, 2002. http://hdl.handle.net/11858/00-1735-0000-0006-B6C1-2.

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Zschornak, Matthias. "Defect-induced local electronic structure modifications within the system SrO - SrTiO3 - TiO2: symmetry and disorder." Doctoral thesis, 2014. https://tubaf.qucosa.de/id/qucosa%3A22987.

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Owing to their versatile orbital character with both local and highly dispersive degrees of freedom, transition metal oxides span the range of ionic, covalent and metallic bonding. They exhibit a vast diversity of electronic phenomena such as high dielectric, piezoelectric, pyroelectric, ferroelectric, magnetic, multiferroic, catalytic, redox, and superconductive properties. The nature of these properties arises from sensitive details in the electronic structure, e.g. orbital mixing and orbital hybridization, due to non-stoichiometry, atomic displacements, broken symmetries etc., and their coupling with external perturbations. In the work presented here, these variations of the electronic structure of crystals due to structural and electronic defects have been investigated, exemplarily for the quasi-binary system SrO - SrTiO3 - TiO2. A number of binary and ternary structures have been studied, both experimentally as well as by means of electronic modeling. The applied methods comprise Resonant X-ray Scattering techniques like Diffraction Anomalous Fine Structure, Anisotropy of Anomalous Scattering and X-ray Absorption Fine Structure, and simultaneously extensive electronic calculations by means of Density Functional Theory and Finite Difference Method Near-Edge Structure to gain a thorough physical understanding of the underlying processes, interactions and dynamics. It is analyzed in detail how compositional variations, e.g. manifesting as oxygen vacancies or ordered stacking faults, alter the short-range order and affect the electronic structure, and how the severe changes in mechanical, optical, electrical as well as electrochemical properties evolve. Various symmetry-property relations have been concluded and interpreted on the basis of these modifications in electronic structure for the orbital structure in rutile TiO2, for distorted TiO6 octahedra and related switching mechanisms of the Ti valence, for elasticity and resistivity in strontium titanate, and for surface relaxations in Ruddlesden-Popper phases. Highlights of the thesis include in particular the methodical development regarding Resonant X-Ray Diffraction, such as the first use of partially forbidden reflections to get the complete phase information not only of the tensorial structure factor but of each individual atomic scattering tensor for a whole spectrum of energies, as well as the determination of orbital degrees of freedom and details of the partial local density of states from these tensors. On the material side, the most prominent results are the identification of the migration-induced field-stabilized polar phase and the exergonic redox behavior in SrTiO3 caused by defect migration and defect separation.

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Dissertations / Theses on the topic 'AWS X-Ray'

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