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1
Clark, Duncan. „An operad structure for the Goodwillie derivatives of the identity functor in structured ring spectra“. The Ohio State University, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=osu161702647643754.
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Matos, Maria do Rosário Múrias de. „Analysis of a structured product "invest Portugal (Ser. 13/1)" : case study“. Master's thesis, Instituto Superior de Economia e Gestão, 2014. http://hdl.handle.net/10400.5/7909.
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Mestrado em FinançasO propósito deste relatório de estágio foi o de criar um caso prático que reflectisse uma análise e avaliação de risco de um produto estruturado criado e comercializado pelo Banco Invest, SA. Esta instituição, na qual fui estagiária durante quarto meses no departamento de Gestão de activos e que neste momento me contratou para o departamento Financeiro, permitiu-me ter uma visão bastante mais clara da realidade de trabalhar em mercados financeiros e mais especificamente no mundo complexo dos mercados de derivados, O caso aqui desenvolvido foi criado com o intuito de poder vir a ser utilizado posteriormente na disciplina de Estudos de Casos de Engenharia Financeira, de maneira a ajudar os alunos a terem uma noção mais realista dos desafios encontrados no trabalho focado em mercados de derivados. O caso consiste em três partes. A primeira, o caso em concreto, estabelece um contexto e define os problemas a resolver, criando uma base para o trabalho a ser desenvolvido. A segunda parte, as "teaching notes", estará apenas disponível ao Professor da cadeira em questão e providencia linhas condutoras para planeamento das aulas e motivação dos alunos. A parte final consiste na minha proposta individual de solução aos problemas levantados no caso. Esta última não será a única possibilidade de resolução, mas a minha interpretação e metodologia para responder às questões levantadas.
The purpose of this Internship Report is to create a case study reflecting an analysis and risk assessment of a structured product created and commercialized by Banco Invest, SA. This institution, in which I was an intern for 4 months in the asset management department and am now employed in the financial department, allowed me to have a clear view of the reality of working in financial markets and more specifically the extremely diverse derivatives markets. The case study hereby depicted was created with the intention of being incorporated in next year´s Financial Engineering course, in order to help future students to get a better understanding on the practical challenges that arise when dealing with derivatives. The case will consist of three parts. The first will be the case study per se, consisting on a context and case problems and which will be handed to students as a basis for their work. The second, the teaching notes, will only be available to the instructor and will provide guidance in how to structure classes and discussions to enlighten, engage and motivate students. The last part of the case study will be my individual solution proposal, where I attempt to give the answers to the problems enunciated in case problems. This latter part will not be the only possible result but rather my own personal method to the resolution of the case.
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Gallais, Arnaud. „CPPI Structures on Funds Derivatives“. Thesis, KTH, Matematisk statistik, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-102792.
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Abstract With the ever-increasing complexity of financial markets and financial products, many investors now choose to benefit from a manager’s expertise by investing in a fund. This fueled a rapid growth of the fund industry over the past decades, and the recent emergence of complex derivatives products written on underlying funds. The diversity (hedge funds, mutual funds, funds of funds, managed accounts…) and the particularities (liquidity, specific risks) of funds call for adapted models and suited risk management. This thesis aims at understanding the issues and difficulties met when dealing with such products. In particular, we will deal in a great extent with CPPI (Constant Proportion Portfolio Insurance) structures written on funds, which combine the specificities of funds with particularities of such structures. Correctly assessing the corresponding market risks is a challenging issue, and is the subject of many investigations.
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Heim, Mathias. „Assessing returns of structured products“. St. Gallen, 2008. http://www.biblio.unisg.ch/org/biblio/edoc.nsf/wwwDisplayIdentifier/01280742001/$FILE/01280742001.pdf.
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Rozsypal, Tomáš. „Investiční doporučení pro fond kvalifikovaných investorů v oblasti investic do drahých kovů“. Master's thesis, Vysoké učení technické v Brně. Fakulta podnikatelská, 2021. http://www.nusl.cz/ntk/nusl-443096.
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Precious metal - gold, is perceived as a safety and is used to secure investment at the time of nervousness in the global market. However, the only small part is usually inset into world funds. Qualified (hedge) funds can be managed completely differently. Diploma thesis solves which way and how the qualified investor funds can include the gold into portfolio. The work takes all instruments on gold suitable for investing and analyzes their basic characteristics and differences.
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Yuen, Chi Hung. „Pricing credit swaptions under affine term structure models /“. View abstract or full-text, 2009. http://library.ust.hk/cgi/db/thesis.pl?MATH%202009%20YUEN.
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Hinnerich, Mia. „Derivatives pricing and term structure modeling“. Doctoral thesis, Stockholm : EFI, 2007. http://www.gbv.de/dms/zbw/559681143.pdf.
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Bashtay, Nenus, und Mattias Lindqvist. „Why Buy a Structured Product from a Bank? : A combination of weighted products to outperform the market“. Thesis, Högskolan i Gävle, Avdelningen för ekonomi, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:hig:diva-11705.
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Aim: The purpose of the thesis is to give small private investors an insight the financial world of derivatives and to show that an investor does not need to consult with an advisor in order to make decisions about the investments. The aim was to show through a new product that a small investor can beat the market return. Method: The method used in the thesis is to collect data over a three year period for an option, a bull ETF and a treasury bill. The database DataStream was used to obtain statistics of the option and the Treasury bill and Nasdaq OMX Nordic was used for the Bull ETF. We calculated the expected return and variance of each in order to use in the portfolio. Having the information needed we then used a trial-and-error method to calculate the weight each component will be given, with the help of Excel and its Solver add-on. Result & Conclusion: The results were surprising in that over the three year period the product had a 100% increase, while the market only went up by 30%. The major reason for the products strong return was that the daily earnings were shifted everyday so that the weights remained constant throughout the life of the product. The issue with the product was that no transaction costs were included in the calculations, and as there would be at least one transaction per day the costs would be enormous for the given product. Suggestions for Further Research: As one of the limitations for the thesis was that no transactions cost were included, one idea for further research could be to calculate the transaction costs as well as seeing if there is a method to minimize them so that the product could be profitable. Contribution to the Field: To our knowledge we are the first to test theses three components in order to from a structured product. Through our method interested parties could do the same with other components or retest our product. We have showed through our method one way to create your own structured product.
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Mohr, Christopher. „Power Risk Management with Derivatives and Structured Products“. St. Gallen, 2007. http://www.biblio.unisg.ch/org/biblio/edoc.nsf/wwwDisplayIdentifier/05600515001/$FILE/05600515001.pdf.
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Maquignon, Axel. „Take-or-Pay Structures in Energy Derivatives“. St. Gallen, 2008. http://www.biblio.unisg.ch/org/biblio/edoc.nsf/wwwDisplayIdentifier/02914406002/$FILE/02914406002.pdf.
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Kabwit, Rodriguez Yav. „Structure and reactivity of selected binaphthyl derivatives“. Thesis, Cape Peninsula University of Technology, 2013. http://hdl.handle.net/20.500.11838/729.
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Thesis presented to the
CAPE PENINSULA UNIVERSITY OF TECHNOLOGY
for the degree of
MASTER OF TECHNOLOGY
Department of Chemistry, Cape Peninsula University of Technology,
Cape Town Campus, Zonnebloem,
October 2013In this thesis, the complexation behaviour of the host compounds, 1,1’-binaphthyl- 2,2’-dicarboxylic acid (BNDA) and 1,1’-binaphthyl-2,2’-diol (BINOL) were investigated. These hosts are large, bulky and scissor shaped; they contain functionalities to selectively interact with other molecules. A series of small organic compounds, particularly amines, were used in the preparation of the complexes. BNDA formed three complexes with acyclic amines, two complexes with the cyclic amines and two complexes with a racemic amine in different solvents. All the complexes formed were salts. The amines used were diethylamine, di-nbutylamine, cyclohexylamine, dicyclohexylamine, and sec-butylamine. For the studies with the acyclic amines and cyclic amines, crystals were grown in methanol as a co-solvent. Similar experiments were conducted with BINOL. Successful complexation only occurred with cyclohexylamine and dicyclohexylamine respectively. An amine host, 1,1’-binaphthyl-2,2’- diamine (BINDIA) was also considered with acidic and amide guests to extend the study of the binaphthyl derivatives, but from the array of guests used, the host only formed an inclusion compound with dimethylacetamide (DMA). The structures of all the complexes were elucidated using single crystal X-ray diffraction. Thermal analysis was performed in order to determine the thermal stability of the complexes, including techniques such as thermogravimetry, differential scanning calorimetry and hot stage microscopy. The kinetics of desolvation was investigated for some of the complexes.
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Taylor, Michael William. „Structures of Werner clathrates“. Doctoral thesis, University of Cape Town, 1989. http://hdl.handle.net/11427/22139.
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This work is predominantly devoted to the 4-phenylpyridine ligand and the role that it plays in the formation of a series of inorganic coordination complexes termed Werner Clathrates. The synthesis and characterization by single crystal X-ray diffraction techniques are reported for 18 structures, the majority of which, upon crystallization, have the ability to include solvent or guest molecules within the host framework. The compounds are divided into four broad classes with the host complex of each as follows: Class A [Ni(NCS)₂(4-PhPy)₄]; Class B [NiCl₂(4-PhPy)₄]; Class c [Ni(NCS)₂(4-MePy)₂(4-PhPy)₂]; Class D [NiX₂(dmso)₂(4-PhPy)₂] where X= Ncs- or Cland [Ni(NCS)₂(4-RPy)₄] where R = 4-t-Bu or 4-Bz. The guest molecules, anionic ligand and substituent on the pyridine ligand have all been varied to try to establish the role that they each play in the formation of a structure. Much effort has been spent on the location and refinement of disordered guest molecules. Use has been made of statistical disorder and molecular scattering factors to try and successfully model these guests. The shapes of the cavities containing the guest molecules have been mapped by volume calculations and comparisons made between the packing of the compounds. Several of the complexes pack in space groups which are subsets of others and attempts have been made to determine the cause of the reduction in symmetry. A new technique to analyze competition experiments, with two guest solvents competing for occupation of the voids within the host lattice, has been established. Preliminary results for competition between p-xylene/benzene, p-xylene/toluene and p-xylene/ethylbenzene with the host complex [Ni(NCS)₂(4-ViPy)₄] are reported. The ability of the host complex [Ni(NCS)₂(4-MePy)₂(4-PhPy)₂] to separate a series of straight chain alcohols is demonstrated. The preference, by this host complex, for guest molecules containing a linear skeleton of 5 non-hydrogen atoms, is explained in terms of potential energy and residual volume calculations. Thermal analysis, consisting of thermogravimetry and differential thermal analysis, has been performed on several of the compounds. Temperatures of guest release, host decomposition and the enthalpies involved at each of these steps are reported.
13
Blakeman, Philip Gerald. „Alkyne derivatives of gold and platinum“. Thesis, Imperial College London, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.322299.
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Hiroto, Satoru. „Exploration of Porphyrin Derivatives with Unique Electronic Structures“. 京都大学 (Kyoto University), 2009. http://hdl.handle.net/2433/124445.
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Marchiori, Marcelo Amorim. „Estudo estrutura-atividade da combretastina e derivados“. [s.n.], 2007. http://repositorio.unicamp.br/jspui/handle/REPOSIP/277648.
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Orientadores: Douglas Soares Galvão, Scheila Furtado Braga LlanesDissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Fisica Gleb Wataghin
Made available in DSpace on 2018-08-10T15:39:34Z (GMT). No. of bitstreams: 1 Marchiori_MarceloAmorim_M.pdf: 2387821 bytes, checksum: 159d3a99481a5ba6c6eb057065531e6e (MD5) Previous issue date: 2007
Resumo: A Combretastatina é um estilbeno isolado na década de 80, e vem sendo amplamente estudada pela indústria farmacêutica devido à sua promissora ação anticarcinogênica. Como fármaco anticarcinogênico, age interrompendo o ciclo de polimerização e despolimerização dos microtúbulos, componente celular extremamente importante para a motilidade, manutenção estrutural e mitose celular. Sua principal forma de atuação consiste em despolimerizar os microtúbulos estáveis das células endoteliais da vasculatura tumoral, levando ao bloqueio do fluxo sanguineo que alimenta os tumores cancerígenos. Uma das grandes vantagens da Combretastatina, em relação aos demais medicamentos antineoplásicos, é o fato de não levar à resistência medicamentosa no tratamento quimioterápico. Investigamos a estrutura da Combretastatina e 17 derivados por meio de métodos semiempíricos e estudamos a relação entre as propriedades teóricas e a atividade experimental destes compostos, utilizando três metodologias de reconhecimento de padrões: a Metodologia de Índices Eletrônicos (MIE), a Análise de Componentes Principais (PCA) e a Análise Hierárquica de Clusters (HCA). Para cada metodologia construímos regras e padrões, permitindo a classificação dos compostos em ativos e inativos, a partir das propriedades calculadas teoricamente. Os resultados das três metodologias confirmam a aplicabilidade da MIE e reforçam a importância das variáveis eletrônicas para a classificação da atividade biológica das Combretastatinas
Abstract: Combretastatin, a stilbene isolated in 80's, has been widely studied by the pharmaceutical industry due to its promising anticarcinogenic action. As an antineoplastic agent it acts interrupting the polymerization-depolymerization cycle of the microtubules, an important cellular component to motility, strutuctural maintenance and cellular mitosis. Its main feature consists in dissociate the microtubules in endothelial cells of the tumoral vascular system, leading to disruption of the blood ow that feeds the carcinomas. One of the great advantages of Combretastatin, when compared with others compounds, is the fact that it does not lead to drug resistance in chemotherapy treatments. We investigated the structure of Combretastatin and 17 derivatives using semiempirical methods. We performed the study of the relationship between theoretical properties and experimental activity of these molecules using three pattern recognition methodologies: Electronic Index Methodology (EIM), Principal Component Analysis (PCA) and Hierarchical Clusters Analysis (HCA). For each methodology we found rules and patterns capable of classifying our molecules into active or inactive, using the properties theoretically calculated. The results obtained from the three methodologies confirm the applicability of the EIM and reinforce the importance of the electronic variables for the classi cation of the biological activity of Combretastatins
Mestrado
Estrutura Eletrônica de Atomos e Moleculas
Mestre em Física
16
Weddell, Derek Alexander. „Synthesis, structure determination and mechanism in thiophene derivatives“. Thesis, Nottingham Trent University, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.343542.
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Keates, P. A. „The development of organized structure in cellulose derivatives“. Thesis, University of Reading, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.384910.
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Wilson, Claire. „Structure-reactivity relationships through X-ray and neutron diffraction studies“. Thesis, Durham University, 1995. http://etheses.dur.ac.uk/5314/.
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This thesis is primarily concerned with the investigation of a structure-reactivity relationship in a series of pentacyclic Isodrin derivatives. These compounds undergo a two-hydrogen atom dyotropic rearrangement at vastly differing rates when apparently small structural changes are made. Two pairs of these isomers (with the formulas C(_16)H(_8)Cl(_10) and C(_16)H(_9)Cl(_9) ) have been investigated using both X-ray and neutron single crystal diffraction studies, at ambient and low temperatures. The experimental details of these studies are given for five experiments and the results of the least-squares refinements made using the data from these experiments are reported herein. In addition to conventional crystallographic studies, an experimental charge density study of one of these compounds, C(_16)H(_9)Cl(_9), has been made at 123K. The electron density was modelled using a multipole model which allows explicitly for the aspherical nature of the electron density. The results of this study, including a topological analysis of the charge density are reported in this thesis. The structures of six organometallic, four molybdenum bis(imido) and two half-sandwich niobium imido complexes, are also reported herein. Their structures were determined from single crystal diffraction data. These compounds show the expected structures predicted using the pseudo-isolobal relationship to the Group 4 bent metallocenes of which they may be considered analogues.
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Conole, Grainne. „Structural studies of polynuclear metal carbonyl derivatives“. Thesis, London Metropolitan University, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.290436.
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Xu, Daiqiang. „Regioselective Synthesis of Cellulose Derivatives“. Diss., Virginia Tech, 2012. http://hdl.handle.net/10919/38830.
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Cellulose is the most abundant polysaccharide on earth and it is relatively a simple homopolymer with three hydroxyl groups, differing only subtly in reactivity. The position of substitution has a powerful influence on physical properties of cellulose derivatives. To better understand the structure and property relationships of cellulose derivatives, it is critical to have all homopolymers related to important cellulose ethers and esters available. However, regiocontrol in cellulose chemistry is still a difficult, mostly unconquered frontier.
In this dissertation, the main objective is to develop novel synthetic methods to synthesize regioselectively substituted cellulose derivatives including cellulose ethers and esters, and apply advanced characterization tools to understand structure and its influence on properties, which will give us deep insights into the composition of more random commercial derivatives, maximizing the content of advantageous monosaccharides. Several strategies to regioselectively synthesize cellulose derivatives are discussed in detail. The obtained regioselective cellulose derivatives were fully characterized analytically. Structure-property relationships of these regioselectively substituted cellulose derivatives were also studied.Ph. D.
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Serbichenko, Daria. „Modal analysis of time-dependent structures using Derictional Derivatives“. Thesis, Ecole centrale de Nantes, 2019. http://www.theses.fr/2019ECDN0059.
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Dans un grand nombre de domaines, l'analyse modale de structures est une composante capitale du dimensionnement. Pour l'identification des fréquences et modes propres, les logiciels de calcul éléments finis sont maintenant souvent utilisés et offrent des réponses rapides et satisfaisantes dans une grande majorité de cas. Cependant, lorsqu'une structure possède une géométrie qui varie au cours du temps ou alors lorsqu'une fissure se propage dans cette structure, les méthodes classiques employées peuvent être contraignantes et consommatrice de temps CPU (remaillage, résolution itérative de problèmes aux valeurs propres...), surtout si l'on veut suivre l'évolution des solutions propres.Dans ces travaux de doctorat, une méthode originale est proposée afin d’améliorer la gestion de l’analyse modale de structures subissant des changements de forme au cours du temps. Celle-ci est basée sur les dérivées directionnelles et sur la méthode X-FEM. En effet, les dérivées directionnelles permettent de prédire l’évolution des solutions propres entre deux configurations temporelles de la structure et X-FEM permet de s’affranchir des contraintes liées au maillage de chacune des configurations. Grâce à des critères spécifiquement développés, la méthodologie a été testée pour des cas de problèmes plans et axysymétrique. Les résultats obtenus en regard des méthodes classiques et les conclusions qu’elles peuvent amener, permettent de voir les nombreux avantages de l’outil que nous avons proposéIn many industrial fields, modal analysis of structures is a primary key during the design. Finite Element Method is often used to identify both natural frequencies and shapes, offering quick and satisfactory answers in most cases. However, when a structure possesses a time-dependent geometry or if the structure is subjected to a crack propagation, the standards methods used can be constraining. They can also be CPU time consuming (due to remeshing, iterative solving of eigenvalue problems…), especially if one wants to track the evolution of the eigensolutions.In this research work, an original method is proposed to improve the management of finding the evolution of eigensolutions in case of time-dependent structures. This methology is based on the combination of directional derivatives and X-FEM. The directional derivatives allow to estimate the evolution of the eigensolutions between two configurations of the structure and X-FEM overcomes the constraints related to mesh generation of each configuration. Through specific developed criteria, the methodology has been tested for cases of plane and axisymmetric problems. The results obtained in comparison to the standard modal analyses and the conclusions that they can bring, highlight the advantages of the numerical tool that we proposed
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Toufeili, I. A. „Structure-sweetness relationships in maltitol derivatives and chlorodeoxysucrose analogues“. Thesis, University of Reading, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.354112.
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Desrosiers, Mary Elizabeth. „Prices of credit default swaps and the term structure of credit risk“. Link to electronic thesis, 2007. http://www.wpi.edu/Pubs/ETD/Available/etd-050107-220449/.
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Chan, Hin Chung Stephen. „Polymorph prediction of organic (co-) crystal structures from a thermodynamic perspective“. Thesis, University of Bradford, 2012. http://hdl.handle.net/10454/5530.
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A molecule can crystallise in more than one crystal structure, a common phenomenon in organic compounds known as polymorphism. Different polymorphic forms may have significantly different physical properties, and a reliable prediction would be beneficial to the pharmaceutical industry. However, crystal structure prediction (CSP) based on the knowledge of the chemical structure had long been considered impossible. Previous failures of some CSP attempts led to speculation that the thermodynamic calculations in CSP methodologies failed to predict the kinetically favoured structures. Similarly, regarding the stabilities of co-crystals relative to their pure components, the results from lattice energy calculations and full CSP studies were inconclusive. In this thesis, these problems are addressed using the state-of-the-art CSP methodology implemented in the GRACE software. Firstly, it is shown that the low-energy predicted structures of four organic molecules, which have previously been considered difficult for CSP, correspond to their experimental structures. The possible outcomes of crystallisation can be reliably predicted by sufficiently accurate thermodynamic calculations. Then, the polymorphism of 5- chloroaspirin is investigated theoretically. The order of polymorph stability is predicted correctly and the isostructural relationships between a number of predicted structures and the experimental structures of other aspirin derivatives are established. Regarding the stabilities of co-crystals, 99 out of 102 co-crystals and salts of nicotinamide, isonicotinamide and picolinamide reported in the Cambridge Structural Database (CSD) are found to be more stable than their corresponding co-formers. Finally, full CSP studies of two co-crystal systems are conducted to explain why the co-crystals are not easily obtained experimentally.
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Slater, Anna Grace. „The synthesis of perylene diimide derivatives for self-assembled structures“. Thesis, University of Nottingham, 2011. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.546287.
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Clow, Simon Menzies. „Pharmaceutical applications and crystal structures of trehalose and its derivatives“. Thesis, Robert Gordon University, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.400653.
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Nair, Rahul Raveendran. „Atomic structure and properties of graphene and novel graphene derivatives“. Thesis, University of Manchester, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.527419.
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Dauth, Rosmarie. „Structure-property relationships in chitosan and selected film-forming derivatives“. Thesis, Nottingham Trent University, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.393740.
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Gordon, Alexandra G. R. „Structure and property modifications of lithium nitride and its derivatives“. Thesis, University of Nottingham, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.416387.
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Ilerisoy, Mahmut Sa-Aadu Jarjisu. „Hedging out the mark-to market volatility for structured credit portfolios“. Iowa City : University of Iowa, 2009. http://ir.uiowa.edu/etd/381.
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Fokoue, Harold Hilarion. „Síntese, atividades biológicas e estudo de relação estrutura-atividade de piperamidas“. Universidade de São Paulo, 2015. http://www.teses.usp.br/teses/disponiveis/46/46136/tde-25032015-105445/.
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As estruturas e propriedades biológicas das amidas piplartina e a piperina, isoladas respectivamente de Piper tuberculatum e P. nigrum, inspiraram a síntese de 89 derivados e 7 esters estruturalmente relacionadas. As preparações envolveram metodologias tradicionais e os compostos purificados tiveram suas estruturas caracterizadas por análises espectroscópicas e espectrométricas. Os estudos de fragmentação por IE e IES indicaram a clivagem preferencial da ligação N-CO no caso das cinamamidas, dienamidas e cinamimidas. Estudos computacionais envolvendo afinidade protônica e energias de ligação confirmaram a fragmentação preferencial da ligação amídica para as amidas. A citotoxicidade de 89 substâncias foi avaliada contra três células leucêmicas (K562, Nalm6 e Raji) e a partir dos valores de IC50 foram realizados estudos de relação estrutura-atividade (SAR). As linhagens K562 e a Nalm6 foram a mais resistente e vulnerável, respectivamente, e as amidas piplartina (1a), N-Ciclohexil-N-(ciclohexilcarbamoil)-3-(3,4,5-trimetoxifenil)propanamida (1n), e (E)-N,N-dibutil-3-(3,4-dimetoxifenil)acrilamida (13h) foram as mais ativas com IC50 de 0,34 µM; 0,84 µM e 1,88 µM contra K562 e (E)-N-ciclohexil-N-(ciclohexilcarbamoil)-3-(3,4-dimetoxifenil)acrylamida (13i) com IC50 de 0,98 µM contra Nalm6. A avaliação de atividade leishmanicida de 18 substâncias não se mostrou promissora. As abordagens qualitativas e quantitativas foram feitas baseadas nos descritores moleculares gerados pelo programa VolSurf+. A partir de métodos quimiométricos tais com PLS, algoritmo genético, árvores de decisão foi possível gerar modelos para correlacionar às propriedades moleculares com a atividade biológica. As propriedades de absorção, distribuição, metabolismo e excreção e os equilíbrios entres as regiões hidrofílicas e hidrofóbicas foram importantes para atividade citotóxica. O estudo de ancoragem molecular mostrou que as amidas (E)-N,N-dibutil-3-(3,4,5-trimetoxifenil)acrilamida (1l), 1n, (E)-3-(4-clorofenil)-N-ciclohexil-N-(ciclohexilcarbamoil)acrilamida (5a), 13h e 13i podem atuar como inibidores das histonas desacetilases particularmente HDAC4 e HDAC8.The structures and biological properties of the amides piplartine and piperine isolated from Piper tuberculatum and P. nigrum respectively, inspired the synthesis of derivatives 89 and 7 esters structurally related. Their preparations were achieved using classical procedures and the purified amides were submitted to spectroscopic and spectrometric characterization. The study of fragmentation process by EI and ESI suggested the preferential cleavage of the N-CO bond of cinnamamides, dienamides and cinnamimides. The cytotoxicity of 89 compounds was evaluated against three leukemic cells (K562, Nalm6 and Raji) and based on IC50 values the structure-activity relationship (SAR) was performed. While the K562 and Nalm6 cells were the more resistant and more sensitive, respectively, the amides piplartine (1a), N-cyclohexyl-N-(ciclohexylcarbamoyl)-3-(3,4,5-trimethoxyphenyl)propanamide (1n) and (E)-N,N-dibutyl-3-(3,4-dimethoxyphenyl)acrylamide (13h) were in general the most active with IC50 of 0.34 µM, 0.84 µM and 1.88 µM against K562 and (E)-N-cyclohexyl-N-(ciclohexylcarbamoyl)-3-(3,4-dimethoxyphenyl)acrylamide (13i) with IC50 of 0.98 µM against Nalm6. The evaluation of leishmanicidal activity of 18 substances was also performed but was not promising. Qualitative and quantitative approaches were made based on molecular descriptors generated by VolSurf+ program. The chemometric methods such as PLS, genetic algorithm, decision trees generated models to correlate molecular properties with the biological activity. The absorption, distribution, metabolism and excretion properties and a balance between hydrophilic and hydrophobic moieties of the amides were important for an optimized activity. The molecular docking revealed that amides such as (E)-N,N-dibutyl-3-(3,4,5-trimethoxyphenyl)acrylamide (1l), 1n, (E)-3-(4-chlorophenyl)-N-cyclohexil-N-(cyclohexylcarbamoyl)acrylamide (5a), 13h and 13i have potential to act as possible inhibitors of histone deacetylase proteins particularly HDAC4 and HDAC8.
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Geirsson, Gunnlaugur. „Deep learning exotic derivatives“. Thesis, Uppsala universitet, Avdelningen för systemteknik, 2021. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-430410.
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Monte Carlo methods in derivative pricing are computationally expensive, in particular for evaluating models partial derivatives with regard to inputs. This research proposes the use of deep learning to approximate such valuation models for highly exotic derivatives, using automatic differentiation to evaluate input sensitivities. Deep learning models are trained to approximate Phoenix Autocall valuation using a proprietary model used by Svenska Handelsbanken AB. Models are trained on large datasets of low-accuracy (10^4 simulations) Monte Carlo data, successfully learning the true model with an average error of 0.1% on validation data generated by 10^8 simulations. A specific model parametrisation is proposed for 2-day valuation only, to be recalibrated interday using transfer learning. Automatic differentiation approximates sensitivity to (normalised) underlying asset prices with a mean relative error generally below 1.6%. Overall error when predicting sensitivity to implied volatililty is found to lie within 10%-40%. Near identical results are found by finite difference as automatic differentiation in both cases. Automatic differentiation is not successful at capturing sensitivity to interday contract change in value, though errors of 8%-25% are achieved by finite difference. Model recalibration by transfer learning proves to converge over 15 times faster and with up to 14% lower relative error than training using random initialisation. The results show that deep learning models can efficiently learn Monte Carlo valuation, and that these can be quickly recalibrated by transfer learning. The deep learning model gradient computed by automatic differentiation proves a good approximation of the true model sensitivities. Future research proposals include studying optimised recalibration schedules, using training data generated by single Monte Carlo price paths, and studying additional parameters and contracts.
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Salzmann, Ingo. „Structural and energetic properties of pentacene derivatives and heterostructures“. Doctoral thesis, Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 2009. http://dx.doi.org/10.18452/15909.
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Das Ziel der Arbeit ist die Herstellung und die Charakterisierung von Heterostrukturen des organischen Halbleiters Pentazen (PEN) mit diversen konjugierten organischen Materialien im Hinblick auf das Anwendungspotenzial im Bereich der organischen Elektronik. Für die Untersuchung von PEN-Heterostrukturen mit (i) Fulleren (C60), (ii) Perfluoropentazen (PFP) und (iii) 6,13-Pentazenchinon (PQ) wurden mehrere komplementäre experimentelle Techniken angewendet: Röntgenbeugung, Schwingungsspektroskopie, Rasterkraftmikroskopie und Photoelektronenspektroskopie. (i) Für PEN - Heterostrukturen mit C60 wurden die elektronischen, strukturellen und morphologischen Eigenschaften mit der Leistung von organischen Solarzellen (OSZ) für geschichtete und gemischte Systeme korreliert. Dabei wurde gezeigt, dass morphologische anstatt struktureller oder energetischer Ursachen die Leistungsunterschiede der beiden untersuchten Zelltypen erklären. (ii) Strukturuntersuchungen wurden an reinen PFP-Filmen, sowie an geschichteten und gemischten Heterostrukturen mit PEN durchgeführt. Es wurde die Struktur der PFP-Dünnfilmphase gelöst und das Wachstum von PEN+PFP Mischkristallen gezeigt, welche erfolgreich angewandt wurden, um die Ionisationsenergie (IE) des Films mit dem Mischungsverhältnis durchzustimmen. Dies wurde durch die Existenz von innermolekularen polaren Bindungen (C-H und C-F für PEN und PFP) erklärt. (iii) Für reine PQ-Filme wurde die Struktur der PQ-Dünnfilmphase gelöst (ein Molekül pro Einheitszelle). Es wurde eine stark orientierungsabhängige IE von PQ und PEN gefunden und gezeigt, dass die Energieniveaulagen für die Anwendung in OSZ geeignet sind. Die Untersuchung von Mischsystemen zeigte phasensepariertes Wachstum ohne Hinweise auf Interkalation, selbst bei PQ Konzentrationen von nur 2%. Weiters wurde gezeigt, dass O2 und Wasser keine nachhaltigen Auswirkungen auf PEN-Filme zeigen, wohingegen Singlett-Sauerstoff und Ozon diese angreifen und flüchtige Reaktionsprodukte liefern.The scope of this work is the combination of the organic semiconductor pentacene (PEN) with different conjugated organic molecules to form application relevant heterostructures in vacuum sublimed films. Using x-ray diffraction (XRD), vibrational spectroscopy, atomic force microscopy and photoelectron spectroscopy, PEN heterostructures with (i) fullerene (C60), (ii) perfluoropentacene (PFP) and (iii) 6,13-pentacenequinone (PQ) were thoroughly characterized to judge on the respective application potential in organic electronics. (i) PEN heterostructures with C60 were investigated regarding the correlation of energetic, structural and morphological properties with the performance of organic photovoltaic cells (OPVCs) for both layered and mixed structures. Morphological rather than energetic or structural issues account for performance differences of bulk-heterojunction OPVCs compared to layered devices. (ii) XRD investigations were carried out on pure PFP films, on layered and mixed heterostructures with PEN. The thin-film polymorph of PFP was solved and it is shown that blended films form a mixed crystal structure, which led to the finding that the ionization energy (IE) of organic films composed of molecules with intramolecular polar bonds (like C-H and C-F for PEN and PFP, respectively) can be tuned through the mixing ratio. (iii) A so far unknown thin-film polymorph of PQ on SiO2 substrates was solved using XRD reciprocal space mapping evidencing a loss of the herringbone arrangement known from the PQ bulk structure. For PEN heterostructures with PQ a highly molecular-orientation dependent IE and energy level offsets interesting for the use in OPVCs were found. Mixed films of PEN and PQ exhibit phase separation and no intercalation was found even at PQ concentrations as low as 2%. Finally, it is shown that O2 and water do not react noticeably with PEN, whereas singlet oxygen and ozone readily oxidize PEN films producing volatile reaction products instead of PQ.
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Reedy, Jessica Leigh. „Pyridinium derivatives for metastatic melanoma therapy“. Diss., University of Iowa, 2016. https://ir.uiowa.edu/etd/6628.
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Melanoma incidence is increasing faster than any other cancer worldwide.1 Early detection is often curative, but metastatic melanoma is lethal (5-year survival <20%) due to the development of resistance to all approved drugs.1 However, emerging evidence suggests that differences in melanoma metabolism relative to non-malignant cells may provide a target to improve treatment.2-14 Specifically, melanoma cells have increased mitochondrial electron transport chain (ETC) activity, elevated levels of reactive oxygen species, and a simultaneous hyperpolarized mitochondrial membrane potential relative to non-malignant cells.4, 8, 11, 15-17 Furthermore, melanoma cells have upregulated glucose consumption and concurrent increased levels of glucose transporters (GLUTs) relative to non-malignant cells; the products of glycolysis (pyruvate and NADPH) aid in the detoxification reactive oxygen species (ROS), while the intermediates are utilized in energy production via increased oxidative metabolism.15, 18 Collectively, melanoma cells exhibit alterations in metabolic, mitochondrial, and cell-surface targets that can be potentially exploited for therapeutic strategies for selective cancer cell killing relative to non-malignant cells.
The research presented here demonstrates the therapeutic potential for a new class of mitochondrial-targeted fluorescent lipophilic-cations: pyridinium derivatives (UIRF 17023.186PV1 U.S. Provisional Patent Application No. 62/268,980 Patent Pending). Importantly, the pyridinium derivatives presented in this study have not been previously investigated as a mitochondrial-targeted therapy.19-21 Furthermore, the research presented outlines the feasibility of improving melanoma cellular accumulation of these pyridinium derivatives by including a GLUT targeting moiety in the form of a hexosamine. The addition of a hexosamine molecule to pyridinium derivatives has the potential to increase melanoma cell accumulation by targeting upregulation of GLUT expression in melanoma cells relative to normal cells. Thus, the results of this study identified: (1) a triphenylvinylpyridine (TPVP) lipophilic cation derivative that increased melanoma oxidative metabolism and decreased melanoma cell viability; and (2) the targeting potential for GLUT-mediated melanoma cell specific delivery of glucosamine-modified TPVP derivatives. These findings support the hypothesis that TPVP-based therapies can be developed to exploit fundamental differences in glucose and mitochondrial metabolism to selectively kill melanoma cells relative to non-malignant cells.
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Bezzu, Caterina Gavina Grazia. „Synthesis and crystal structures of phthalocyanine derivatives containing bulky phenyloxy substituents“. Thesis, Cardiff University, 2009. http://orca.cf.ac.uk/54793/.
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The planar extended shape of the phthalocyanine macrocycle results in a strong tendency of its derivatives to form densely packed co-facial aggregates. The strategy to avoid co-facial self-association that forms the basis of this thesis involves the use of substituents that can introduce severe steric crowding adjacent to the phthalocyanine core. Previous work showed that the introduction of 2,6-di-/jo-propylphenoxy groups on the peripheral positions of the phthalocyanine seems to be perfect for this purpose. Of particular interest is zinc octa(2,6-di-/$o-propylphenoxy) phthalocyanine (PclZn), which forms a remarkable cubic crystal structure, containing interconnected solvent-filled voids 2 nm across. The aim of the research programme was to investigate the crystal forming properties of related phthalocyanine derivatives containing different metal cations and bulky phenoxyl substituents. A range of metal cations were introduced into 2,3,9,10,16,17,23,24-octa(2',6'-di-/s0-propylphenoxy) phthalocyanine (Pel) to establish which, if any, were compatible with the formation of the nanoporous cubic crystal observed for the zinc derivative. It was found that any metal capable of binding to a ligand at its axial site formed the cubic crystal including metals of primary catalytic relevance such as cobalt, iron, manganese and ruthenium. Single crystal X-ray diffraction studies demonstrated the exchange of axial ligands to confirm the interconnectivity of the nanovoids, which is essential for the potential exploitation of these molecules in heterogeneous catalysis. Of particular interest is the introduction of bidentate ligands, which act as structural wall ties that bind metals between cubic subunits. Since loss of crystallinity occurs after removal of the guest solvent from the cubic clathrates, the introduction of substituents at the 4-position of the phenoxy groups was also investigated in order to induce stronger dipole-dipole (e.g., R = Br, CI, CN, OMe) or hydrogen bond interactions (e.g., R = OH), which might stabilise the crystal structure. Unfortunately, these derivatives formed non-cubic crystals, although in each case solvent was included within the structure to form novel clathrates.
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De, Vries Armand. „Polycyclic indole derivatives as novel structures for neuroprotection / Armand de Vries“. Thesis, North-West University, 2006. http://hdl.handle.net/10394/1675.
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The lethal triplet of metabolic compromise, excitotoxicity and oxidative stress causes
neuronal cell death that is both necrotic and apoptotic in nature. Aspects of each of
these mechanisms are believed to play a role in the neurodegeneration that occurs in
both Parkinson's and Huntington's diseases.
The overstimulation of the N-methyl-D-aspartate (NMDA) subtype of glutamate receptors
is involved in excitotoxicity, a process in neurodegeneration that characterises some
neurological disorders and acute cerebral insults. In this process excess NO formation
and oxidative stresses are key factors. In searching for compounds with neuroprotective
properties, a series of tryptarnine derivatives were synthesised and their effects were
evaluated on both NOS and lipid peroxidation activity.
Computer modelling was performed using Catalyst 4.9 and the Ligandfit module of
cerius2 to determine the feasibility for synthesis and biological evaluation of the novel
compounds. The hydrogen bond network formed in the enzyme was used as an
indication for possible inhibitory activity. H-bonds with Tpr587, Glu592 and heme were
taken as essential for NOS activity. Hydrogen bonds with Tyr588, GIn478 and Asp597
could also be important, since these amino acids play a role in the stabilisation and
orientation of ligands in the cavity. The molecular modelling study indicated that the
novel compounds were potential candidates for future investigation in view of their
interaction at the NOS active site.
Compounds were synthesised by reductive amination or activation chemistry with
various linkers. Novel rearranged polycyctic structures were obtained when linkers were
applied. Difficulties were experienced with yields, purification and isolation of the
compounds and could be attributed to solubility and multiple reactions taking place.
Selected compounds were characterised and evaluated for NOS and antioxidative
properties.
The oxyhemoglobin assay was employed to determine the NOS activity of the polycyclic
indole derivatives. Results from the assay showed that four compounds, containing the
indole moiety, 8-[3-(2-aminoethyl)indole]-pentacycto[5.4.0.0 2,6 .0 3,10 .0 5,9]undecane-11-one (1)3-,hydroxy-4-[3-(2-aminoethyl)indole]-azahexacyclo[5.4.1.0 2,6 .0 3,10 .0 5,9 .0 8,11]dodecane
(3), 8-[3-(2-aminoethyl)indole]-pentacyclo[5.4.0 2,6 .0 3,10 .0 5,9]undcane
(4) and 8-[3-(2-aminoethyl)indole]-pentacyclo[5.4.0 2,6 .o 3,10 .0 5,9]undecane (5) displayed potencies in the
sub millimolar range. Compounds such as 19 and 21 that do not possess an indole
moiety, were poor inhibitors of NOS.
From the lipid peroxidation study, compounds 1, 2, 3, 4 and 5 showed antioxidative
properties comparable to that of trolox.
The results obtained in this study clearly indicate the potential of these novel indole cage
structures as NOS inhibitors and anti-oxidants.
Taking the above aspects into account, together with the described calcium channel
activity of the cage structures, these novel compounds may find applications as
multipotent drugs in neuroprotection.Thesis (M.Sc. (Pharmaceutical Chemistry))--North-West University, Potchefstroom Campus, 2007.
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Zhang, Shuo. „Analysis of Phase Transitions and Crystal Structures of Novel Benzothiophene Derivatives“. University of Akron / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=akron1449831649.
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Liu, Fu-Chen. „Syntheses, structures and dynamic behavior of zirconocene boracyclopentane and boracyclohexane derivatives /“. The Ohio State University, 1998. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487949150072587.
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Ota, Akira. „Structures and properties of charge transfer complexes based on TTF derivatives“. 京都大学 (Kyoto University), 2005. http://hdl.handle.net/2433/145102.
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Khorasani, J. H. „Effects of molecular structure on G.C. retention indices of benzene derivatives“. Thesis, University of Salford, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.234596.
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The Kovats Retention Index in gas-liquid chromatography can be used to investigate the relationship between the elution data obtained and the structure of the compound under investigation and enables the prediction of the structure from known elution data.
41
Savescu, Ioana-Alexandra. „A structural approach to pricing credit derivatives with counterparty adjustments“. Thesis, Imperial College London, 2013. http://hdl.handle.net/10044/1/19000.
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This thesis studies the problem of computing adjustments for bilateral counterparty risk for a standard Credit Default Swap (CDS) in a three-factor first passage time default risk model. Extending the existing literature that gives analytical expression for the transition probability density function for two-dimensional Brownian motions absorbed at the boundaries in the positive quadrant, a method to obtain a semi-analytical expression for the transition probability density function of a three-dimensional Brownian motion absorbed at first exit time from the positive octant is developed. This is done by separating the problem into a radial and an angular part, of which the latter depends only on the correlation matrix. The solution to the angular part is obtained through the finite element method. These mathematical results are then used to provide semi-analytical expressions for bilateral Credit Value Adjustment (CVA) and Debit Value Adjustments (DVA) of a credit default swap. An example of market data is analysed in detail and it is shown that these value adjustments can be non-negligible. An approximation commonly used by practitioners for the computation of bilateral value adjustments is to use the sum of the unilateral ones as a proxy. The framework developed here allows for an analysis on the precision of this approximation to be performed in the case of the credit default swap, when wrong-way risk is present. Finally, the problem of valuing partially collateralised CDSs is studied and analytical or semi-analytical solutions are developed for computing the potential shortfall caused by the risky nature of the collateral.
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Otřísalová, Ivana. „Využití strukturovaných produktů při řízení rizik“. Master's thesis, Vysoká škola ekonomická v Praze, 2008. http://www.nusl.cz/ntk/nusl-10571.
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Currently, the companies are exposed to many kinds of risk during the business, especially in case of activities which are overlapping the frontiers of inland market. Risk-aversive businessmen tend to minimize or even eliminate those risks so that they use different types of hedging instruments. The derivatives are a good choice but they are not able to meet all clients' needs sufficiently in their classic simple form at present. That is the reason for rise of their new combinations and modifications which are so-called "tailor-made" for each company separately. The purpose of this paper is to create the compact overview about those "second generation" products and show the interest and currency risk hedging options.
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Klose-Stier, Alexandra. „Synthese von neuartigen Sphingosin-Derivaten“. Doctoral thesis, Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät, 2017. http://dx.doi.org/10.18452/17794.
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Sphingolipide sind essentielle Bestandteile der Plasmamembranen aller eukaryotischen Organismen und besitzen als Signalmoleküle regulierende Eigenschaften auf diverse zelluläre Prozesse. Hierbei spielen die G-Protein-gekoppelten S1P-Rezeptoren eine wichtige Rolle. Diese werden durch das natürliche Sphingosin-1-phosphat sowie die Sphingosin-Derivate FTY720 und cis-4-Methylsphingosin selektiv adressiert. Diese Arbeit beschreibt die Synthese von fünfzehn neuartigen Sphingosin-Derivaten mit potenziell neuen biologischen Eigenschaften. Hierfür wurde die Leitstruktur des natürlichen D-erythro-Sphingosins an den Positionen 1, 3 und/oder 4 modifiziert. Die biologischen Studien mit diesen Verbindungen lieferten erste Erkenntnisse zur Inhibition des S1P-induzierten Calcium-Anstiegs, der Wechselwirkung mit den S1P-Rezeptoren und der zellulären Lokalisation in Chlamydia trachomatis infizierten Zellen. Darüber hinaus wurde eine Methode, die einen schnelleren und variablen Zugang zu den 4-verzweigten Sphingosin-Derivaten erlaubt, etabliert.Sphingolipids are essential constituents of plasma membranes in all eukaryotic organisms. They also participate as signalling molecules in almost all physiological processes. Here G-protein coupled S1P receptors play an important role. These receptors are selectively addressed by natural ligand sphingosine-1-phosphate as well as by sphingosine analogues FTY720 and cis-4-methylsphingosine. This work describes the synthesis of fifteen sphingosine analogues with potential biological activity. For this purpose, the natural lead structure of D-erythro-sphingosine was modified at positions 1, 3 and/or 4. The biological studies of these compounds provided the first insights to the inhibition of S1P-induced calcium increase, the interaction with S1P receptors and the cellular localization in Chlamydia trachomatis infected cells. Moreover, an adapted method that allowed faster and adaptable access to 4-branched sphingosines was established.
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Landgraff, Ana Carolina Mafud. „Estrutura cristalina e molecular de derivados de ditiocarbamatos“. Universidade de São Paulo, 2006. http://www.teses.usp.br/teses/disponiveis/75/75131/tde-15092006-163541/.
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A parte intodutória deste trabalho descreve os conceitos básicos da teoria de determminação de estruturas cristalinas, além de alguns aspéctos de ditiocarbamatos. Na parte experimental estão descritas as estruturas cristalinas e moleculares de quatro compostos: Morfolinoditiocarbamato de potássio monoidratado: Sistema cristalino monoclínico; grupo espacial P21/c; Z=4; a=6,723(5); b=17,260(4); c=8,190(8) Å; Beta =108,99(1)0; V=898,7(3) Å3; D=1,621 Mg/m3. O índice de discordância é R(F)=0,0472 (R (F)*= 0,1064 para todas as reflexões), com S=1,012 para 1615 reflexões observadas com I > ou = 2 gama(I) e 107 parâmetros refinados. Morfolinoditiocarbamato de Morfolina: Sistema cristalino monoclínico; grupo espacial P21/c; Z=4; a=7,938(5); b=18,323(1); c=8,826(5) Å; Beta =110,21(5)0; V=1206,16(25) Å3; D=1,381 Mg/m3. O índice de discordância é R(F)= 0,0505 (R (F)*= 0,1273para todas as reflexões), com S=0,997 para 2021 reflexões observadas com I > ou = 2 gama(I) e 191 parâmetros refinados. Morfolinoditiocarbamato de Amônio: Sistema cristalino monoclínico; grupo espacial P21/a; Z=4; a=8,881(9); b=9,002(9); c=11,889(5) Å; beta =104,318(5) 0; V=921,85(12) Å3; D=1,30 Mg/m3. O índice de discordância é R(F)= 0,0557 (R (F)*= 0,0731 para todas as reflexões), com S=1,053 para 2093 reflexões observadas com I > ou = 2 gama(I) e 141 parâmetros refinados. 1-Piperidinoditiocarbamato de Piperidina: Sistema cristalino monoclínico; grupo espacial P21; Z=8; a=12,397(7); b=15,470(1); c=14,320(5) Å; beta =93,326(5)0; V=2741,99(9) Å3; D=1,191 Mg/m3. O índice de discordância é R(F)= 0,0541 (R (F)*= 0,1809 para todas as reflexões), com S=0,974 para 3850 reflexões observadas com I > ou = 2 gama(I) e 542 parâmetros refinados.The first part of this work is a brief description of basics concepts of X ray for a structure solution and some concepts of dithiocarbamates. The experimental part contains the crystal and molecular structure for four compounds and its supramolecular interactions. Potassium Morfolinodithiocarbamate: monoclinic system; space group P21/c; Z=4; a=6.723(5); b=17.260(4); c=8.190(8) Å; b=108.9(1)0; V=898.7(3) Å3; D=1.621 Mg/m3; 1615 observed reflections (I ³ 2s(I)); NPAR=107. The final disagreement indices are: R(F)=0.0472. R (F)*= 0.1064; S=1.012. Morfoline Morfolinodithiocarbamate: monoclinic system; space group P21/c; Z=4; a=7.938(5); b=18.323(1); c=8.826(5) Å; b=110.2(5)0; V=1206.16(25) Å3; D=1.381 Mg/m3; 2021 observed reflections (I ³ 2s(I)); NPAR=191. The final disagreement indices are: R(F)= 0.0505; R(F)*=0.1273; S=0.997. Amonium Morfolinodithiocarbamate: monoclinic system; space group P21/a; Z=4; a=8.881(9); b=9.002(9); c=11.889(5) Å; b=104.3(5) 0; V=921.85(12) Å3; D=1.30 Mg/m3; 2093 observed reflections (I ³ 2s(I)); NPAR=141. The final disagreement indices are: R(F)= 0.0557; R(F)*=0.0731; S=1.053. Piperidiniun 1-Piperidinodithiocarbamate: monoclinic system; space group P21; Z=8; a =12.397(7); b=15.470(1); c=14.320(5) Å; b=93.326(5)0; V=2741.99(9) Å3; D=1.191 Mg/m3; 3850 observed reflections (I ³ 2s(I)); NPAR=542. The final disagreement indices are: R(F)= 0.0541; R(F)*= 0.1809; S=0.974.
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Coleone, Alex Pifer. „Cálculos de estrutura eletrônica aplicados ao estudo de sensores químicos baseados em derivados de polipirrol /“. Bauru, 2020. http://hdl.handle.net/11449/192542.
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Orientador: Augusto Batagin NetoResumo: Polímeros orgânicos conjugados são considerados materiais de grande relevância para aplicações tecnológicas variadas, principalmente devido às suas propriedades optoeletrônicas únicas e métodos utilizados em sua síntese. Nesse contexto, os derivados de polipirrol (PPy) têm sido amplamente empregados. A grande variabilidade de síntese desse material permite a produção de uma série de derivados com propriedades distintas, permitindo sua aplicação em diversas áreas. Neste trabalho, cálculos de estrutura eletrônica foram realizados para avaliar a influência de grupos laterais nas propriedades estruturais, ópticas, eletrônicas e de reatividade de derivados de PPy, em especial para aplicações como sensores químicos. Os cálculos foram feitos para sistemas oligoméricos aplicando a teoria do funcional da densidade. Estudos de preliminares foram conduzidos utilizando dois funcionais distintos para otimização de geometria e avaliação de propriedades optoeletrônicas. Estudos comparativos da alternância de comprimento de ligação, distribuição espacial e energética dos orbitais de fronteira, gaps eletrônicos, energias de ligação de éxcitons, espectros de absorção óptica, densidade eletrônica de estados e reatividade local foram conduzidos para cada derivado e a influência dos grupos laterais foi discutida em termos de suas propriedades de inserção/retirada de elétrons. Um conjunto de regras simples (equações lineares) foi proposto para a predição de propriedades optoeletrônicas de derivado... (Resumo completo, clicar acesso eletrônico abaixo)
Abstract: Conjugated organic polymers have been considered interesting materials for varied technological applications, mainly due to their unique optoelectronic properties and variety of methods employed in their synthesis. In this context, polypyrrole (PPy) derivatives have been widely employed. The great versatility of synthesis of this material allows the production of a number of derivatives with distinct properties, allowing their application in several areas. In this report, aiming to guide the design of compounds with specific features, electronic structure calculations were conducted to evaluate the influence of side groups in the structural, optical and electronic properties of PPy derivatives, specially for application in chemical sensors. The calculations were carried out for oligomeric systems in the framework of the density functional theory. Preliminary benchmark studies were conducted by employing two distinct functionals for geometry optimization and evaluation of optoelectronic properties. Comparative studies of the bond length alternation, spatial and energetic distribution of the frontier orbitals, electronic gaps, exciton binding energies, optical absorption spectra, electronic density of states and local reactivity were conducted for each derivative and the influence of the side groups was discussed in terms of their electron donation/withdrawing properties. A set of simple rules (linear equations) was proposed for the prediction of optoelectronic properties of PP... (Complete abstract click electronic access below)
Mestre
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Kulkarni, Mandar D. „Continuum Sensitivity Analysis using Boundary Velocity Formulation for Shape Derivatives“. Diss., Virginia Tech, 2016. http://hdl.handle.net/10919/73057.
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The method of Continuum Sensitivity Analysis (CSA) with Spatial Gradient Reconstruction (SGR) is presented for calculating the sensitivity of fluid, structural, and coupled fluid-structure (aeroelastic) response with respect to shape design parameters. One of the novelties of this work is the derivation of local CSA with SGR for obtaining flow derivatives using finite volume formulation and its nonintrusive implementation (i.e. without accessing the analysis source code). Examples of a NACA0012 airfoil and a lid-driven cavity highlight the effect of the accuracy of the sensitivity boundary conditions on the flow derivatives. It is shown that the spatial gradients of flow velocities, calculated using SGR, contribute significantly to the sensitivity transpiration boundary condition and affect the accuracy of flow derivatives. The effect of using an inconsistent flow solution and Jacobian matrix during the nonintrusive sensitivity analysis is also studied.
Another novel contribution is derivation of a hybrid adjoint formulation of CSA, which enables efficient calculation of design derivatives of a few performance functions with respect to many design variables. This method is demonstrated with applications to 1-D, 2-D and 3-D structural problems. The hybrid adjoint CSA method computes the same values for shape derivatives as direct CSA. Therefore accuracy and convergence properties are the same as for the direct local CSA.
Finally, we demonstrate implementation of CSA for computing aeroelastic response shape derivatives. We derive the sensitivity equations for the structural and fluid systems, identify the sources of the coupling between the structural and fluid derivatives, and implement CSA nonintrusively to obtain the aeroelastic response derivatives. Particularly for the example of a flexible airfoil, the interface that separates the fluid and structural domains is chosen to be flexible. This leads to coupling terms in the sensitivity analysis which are highlighted. The integration of the geometric sensitivity with the aeroelastic response for obtaining shape derivatives using CSA is demonstrated.Ph. D.
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Osthoff, Ashley. „Molecular structures and pulsed discharge emission studies of volatile organic compound derivatives /“. View online, 2009. http://repository.eiu.edu/theses/docs/32211131591846.pdf.
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Fujiwara, Koichi. „Synthesis of Fullerene Derivatives with Novel Structures by the Solid-State Reaction“. 京都大学 (Kyoto University), 2002. http://hdl.handle.net/2433/149781.
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Bätz, Karin. „Tetrasilylmethane derivatives : synthesis, structures and their potential as precursors to silyl cations“. Thesis, Imperial College London, 2006. https://spectradspace.lib.imperial.ac.uk:8443/dspace/handle/10042/6.
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This thesis describes studies of the gas phase structures and dynamic behaviour of several tetrasilylmethane derivatives as well as the use of silanes bearing the trisyl ligand (Tsi), (Me3Si)3C-, or closely related ligands in attempts to prepare silyl cations R3Si+. Hydride abstraction reactions between the silanes TsiSiMe2H, TsiSi(OMe)2H, (PhMe2Si)3CSiMe2H and (Me3Si)2C(SiMe2H)2 and the trityl salt Ph3C+B(C6F5)4⁻ in a chlorobenzene/toluene-d8 solvent mixture were carried out and monitored by 1H, 29Si and 13C NMR spectroscopy, which indicated that several species appeared to be present in dynamic equilibria in solution. A range of compounds such as TsiSiCl3, CDCl3, Et2O and CH3CN were added to the equilibrium mixtures to trap any silyl cationic species present and the reactions monitored by NMR spectroscopy and G. C. mass spectrometry. The results obtained indicate that complicated mixtures were formed but a detailed analysis has not been possible. The structures of the molecules TsiSiH3, (XMe2Si)4C where X = H, F, Cl and Br and (XMe2Si)2C(SiMe3)2 where X = H, Cl and Br were determined by gas-phase electron diffraction. Ab initio calculations revealed that the compound TsiSiH3 was present in the gas phase as a single C1 (pseudo-C3) conformer. (XMe2Si)4C where X= H, F, Cl and Br were calculated to exist as two different conformers of C1 symmetry and a third conformer of C2 symmetry in varying proportions. The gas-phase mixtures of (XMe2Si)2C(SiMe3)2 where X = Cl and Br were determined to consists of a C1 and a C2 conformer in different ratios, whereas that of (HMe2Si)2C(SiMe3)2 comprised of a single C2 conformer. Variable temperature 1H and 29Si NMR studies and where applicable 13C NMR, 1H/29Si NMR shift correlation and 1H NMR saturation transfer experiments of (XMe2Si)4C where X = H, Cl and Br and (XMe2Si)2C(SiMe3)2 where X = H, Cl and Br are reported. At low temperature, there appears to be a C1 and a C2 conformer of (XMe2Si)4C where X = Cl and Br and two C2 as well as two C1 conformers of (XMe2Si)2C(SiMe3)2 where X = Cl and Br. (HMe2Si)4C and (HMe2Si)2C(SiMe3)2 seem to be present as single conformers only at low temperature in solution. Solid state 13C{1H} and 29Si{1H} MAS NMR spectra of (XMe2Si)2C(SiMe3)2 where X = Cl and Br at ambient temperature were also obtained.
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Stevens, Jeffrey Charles. „Steroid derivatives as probes of adrenal cytochrome P-450 structure and function“. Diss., The University of Arizona, 1991. http://hdl.handle.net/10150/185484.
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Cytochromes P450 metabolize lipophilic substrates to water-soluble products that are readily excreted from the body. The result of the action of hepatic P450 forms is generally detoxification, whereas P450s of the mammalian adrenal gland are responsible for steroid biosynthesis. To better understand the structure and function of two microsomal P450s of the adrenal cortex, P450 17α and P450 C-21, we have designed potential mechanism-based inactivators. These compounds bind reversibly to the enzyme before being metabolized to reactive intermediates that can then bind covalently to the P450, resulting in enzyme inactivation. Our hypothesis is that alteration of the substrate at the known site of enzyme attack may target the P450 for inactivation. Specifically, replacement of the progesterone 21-methyl group with a difluoromethyl group produced a selective inactivator of bovine adrenal P450 C-21. In contrast, the rabbit adrenal progesterone 21-hydroxylase is selectively inactivated by 21,21-dichloroprogesterone. Whether the substitution at the 17-carbon is a dihalomethyl-keto group, an olefinic group, or an acetylenic group, each compound binds reversibly to P450 C-21 as shown by a type I spectral shift. Inactivation of bovine adrenal P450 C-21 by 21,21-difluoroprogesterone is NADPH-dependent, follows pseudo first-order kinetics, and is virtually eliminated by the addition of the physiological substrate progesterone, thereby fulfilling the criteria for mechanism-based inactivation. Metabolism of the dihalo compounds to 21-pregnenoic acid suggests that an acyl halide intermediate is the chemical species responsible for enzyme inactivation. Both 21,21-dichloro and 21,21-difluoroprogesterone inactivate P450 C-21 by the destruction of P450 heme and by protein modification as evidenced by the loss of spectrally detectable P450 relative to the loss of enzyme activity. In contrast, 17β-ethynylprogesterone inactivates P450 C-21 mainly by protein modification and produces an NADPH-dependent, irreversible type I spectrum. Studies to isolate and identify an active site peptide of P450 C-21 were therefore undertaken using proteolytic digestion and high performance liquid chromatography. These 17β-substituted steroids proved useful as probes of P450 structure and function to obtain unique information about P450 oxidative potential, retention of substrate regioselectivity, catalytic efficiency, and the enzyme active site.