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Dissertationen zum Thema „Chemická struktura“
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1
Olivová, Lucie. „Chemická analýza a-CSi:H a a-CSiO:H vrstev“. Master's thesis, Vysoké učení technické v Brně. Fakulta chemická, 2021. http://www.nusl.cz/ntk/nusl-444209.
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Plasma-enhanced chemical vapor deposition is a promising technology for the preparation of materials in the form of thin films with controlled physical-chemical properties, which can be affected by changing input precursors or deposition conditions as needed. In this thesis, plasma nanotechnology was used to synthesize thin films on silicon wafers. Tetravinylsilane was chosen as a precursor for the synthesis of the films. In addition to pure tetravinylsilane, mixtures of tetravinylsilane with argon and mixtures of tetravinylsilane with oxygen were also used as input precursors for film deposition, in different proportions of the individual component in the deposition mixture. Using chemical analyses, specifically infrared spectroscopy, photoelectron spectroscopy and selected ion techniques, the chemical structure of the prepared films was examined in detail and the dependence of this structure on deposition conditions and input precursors was studied. This thesis confirms, that by changing effective power supplied to the plasma discharge and selecting different input precursors, it is possible to control chemical structure, and thus the properties of the prepared nanolayers.
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Ševčík, Ivan. „Systém pro vyhledávání chemických struktur“. Master's thesis, Vysoké učení technické v Brně. Fakulta informačních technologií, 2018. http://www.nusl.cz/ntk/nusl-385936.
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This thesis deals with the problem of searching of structures in large chemical compounds databases. The aim is to design and implement an efficient system that supports two basic types of search, which are identity and substructure search. This task is complicated not only by the large number of entries in databases but also by graph representation of chemical structures, for which many algorithms are hard to solve. The thesis will introduce concepts which will prove useful in solving these problems. A web service is also created as a part of the thesis in order to make the database searching available to the users.
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Stehnová, Ivana. „Vliv chemické struktury změkčovadla na vlastnosti bioplastu na bázi polyhydroxybutyrátu“. Master's thesis, Vysoké učení technické v Brně. Fakulta chemická, 2018. http://www.nusl.cz/ntk/nusl-438891.
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This master’s thesis deals with plasticization of poly(3-hydroxybutyrate), polylactid acid and their blend. It explores effect of chemical structure of plasticizer on mechanical properties of this polymer blend and on its diffusion from the polymer blend. Syntheses of plasticizers based on oligomeric polyadipates, citrates, lactate and esters of 2 ethylhexanoic acid with poly(ethyleneglycol) were carried out. Molecular weight distribution of synthesized plasticizers was determined using gel permeation chromatography. Poly(3-hydroxybutyrate), polylactid acid and their blend were plasticized with synthesized and commercial plasticizers. From commercial, chosed plasticizers were based on citrates and ester of 2-ethylhexanoic acid with poly(ethyleneglycol). Thermal stability of selected commercial plasticizers in polylactid acid was studied using thermogravimetry. Diffusion of plasticizers from poly(3-hydroxybutyrate), polylactid acid and their blend during exposure to 110 °C was also investigated. Mechanical properties of prepared blends were tested by tensile test. Almost all used plasticizers showed positive softening effect in blend. The highest elongation at break was detected for the blend with commercial acetyltributylcitrate, where elongation at break reached 328 % relative to 21 % for neat non-plasticized blend.
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Lysáček, David. „Tenké vrstvy polykrystalického křemíku“. Doctoral thesis, Vysoké učení technické v Brně. Fakulta strojního inženýrství, 2010. http://www.nusl.cz/ntk/nusl-233931.
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The doctoral thesis deals with the structure and properties of the polycrystalline silicon layers deposited on the silicon wafers backside. The wafers are further used for production of semiconductor devices. This work is focused on detailed description of the layers structure and study of the gettering properties and residual stress of the layers. The main goal of this work is to develop two novel technologies. The first one leads to improvement of the temperature stability of the gettering properties of the layers, and the second one solves the deposition of the layers with pre-determined residual stress. This doctoral thesis was created with the support of the company ON Semiconductor Czech Republic, Rožnov pod Radhoštěm.
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Musilová, Iveta. „PROGRESIVNÍ VÝROBNÍ POSTUPY A MODELOVÁNÍ STRUKTUR A VLASTNOSTÍ LITIN S KULIČKOVÝM GRAFITEM“. Doctoral thesis, Vysoké učení technické v Brně. Fakulta strojního inženýrství, 2010. http://www.nusl.cz/ntk/nusl-233882.
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The thesis is concerned with relationships between progressive technological processes of spheroidal graphite cast iron’s production and their structural properties. The aim of the work is to explain causal relationship between parameters of the proposed manufacturing technology of the iron type given (involving selected variants of modification and inoculation of melt and the parameters of melt crystallization, solidification and cooling down in a mould), their structure and even chemical heterogeneity of elements in this structure. For close specification of presented relationships three-dimensional model of spheroidal graphite growth was used, which was developed at the Brno University of Technology, Faculty of Mechanical Engineering. Its usability in praxis has been verified on the basisis of the application of this model on experimentally acquired data. The U GRAFIT 20 model of the authors Stránský and Million counting segregation in the frame of eutectic cell has not still been used for prediction of segregation in real condition in greater extent. On the basis of the above mentioned model microsegregation within “on average” of the cell has been discovered during experimental melts. Microsegregation has been described by segregation and heterogeneity indexes. Calculated values of segregation and heterogeneity indexes have been compared with experimentally verified values. On the basis of comparison of calculated and measured values the possibility of further usage of the mentioned model in praxis has been explored.
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Chmela, Ondřej. „Pokovování polyetylentereftalátu mědí a realizace vodivých struktur“. Master's thesis, Vysoké učení technické v Brně. Fakulta elektrotechniky a komunikačních technologií, 2013. http://www.nusl.cz/ntk/nusl-220081.
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The content of this master’s thesis are methods of pretreatment and coating of the surface of PET to produce conductive copper structure and quality control. Thesis also includes theoretical analysis of these methods. Physical and chemical techniques of surface pretreatment methods are discussed in the theoretical part as well as methods making surface of substrate conductive, the subsequent galvanic copper plating and quality control of coating and testing of the adhesion between layers. The experimental part focuses on two methods of the polymer material surface pretreatments. The properties of these pretreatments were evaluated by using the atomic force microscopy and detection of surface energy by wetting and contact angle measurements. The surface is making conductive with cathode sputtering and electrochemical coating of copper. Adhesion of layers is tested mainly with scratch test and other methods. The results of these sub-operations are used for the realization of multi-layer conductive structures.
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Pozdniakovaitė, Natalija. „Žmogaus baltymo p14.5 geno struktūra bei funkcija normaliose ir onkoproliferuojančiose ląstelėse“. Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2006. http://vddb.library.lt/obj/LT-eLABa-0001:E.02~2006~D_20060622_093527-75486.
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Human p14.5 perchloric acid-soluble protein (PSP) is a member of family (YER057c/YJGF family) of small proteins. The highly conserved throughout evolution proteins are characterized as multifunctional proteins comprised of ~ 80 homologues exhibiting varying degrees of sequence homology from 38 % to 93 %. The proteins are involved in different cellular pathways of lower and higher eukaryotes. The biological role of these proteins is not yet well characterized. Human p14.5 protein is homologue of UK114 protein extracted from goat liver and characterized as tumor antigen. Antibodies raised against UK114 mediate in vitro complement-depended cytolysis of human cancer cells. This suggests that the expression of human p14.5 protein on the cells membrane might be an event related to neoplasmic transformation. Available literature data demonstrate that human p14.5 gene acts as human cancer antigen and is involved into cellular proliferation events. Human p14.5 gene has been characterized by a differentiation-dependent mRNA and protein expression based on the observation of a low expression in a variety of liver and kidney tumor cells and a high expression in fully differentiated cells. At the beginning of our studies no data about human p14.5 gene full structure, coding protein p14.5 structure, biological functions of target protein in normal and tumor cells were available.
The research study was initiated and supported by biopharmaceutical company UAB Sicor-Biotech and granted by... [to full text]
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Stejskal, Marek. „Vliv chemického složení a tepelného zpracování na strukturu a vlastnosti dvoufázových austeniticko-feritických korozivzdorných ocelí“. Master's thesis, Vysoké učení technické v Brně. Fakulta strojního inženýrství, 2018. http://www.nusl.cz/ntk/nusl-382114.
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This thesis focused on austenitic-ferritic (duplex) stainless steels and their mechanical and technological properties. The theoretical part includes introduction to chemical composition, structure, heat treatment and properties of these steels. The practical part focuses on influence of casting temperature on technological properties of ASTM A890 Gr4A stainless duplex steel. Furthermore, there is evaluated influence of chemical composition and heat treatment on structure and mechanical properties of different duplex stainless steels.
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Kaněra, Miloš. „Výroba odlitků z austeniticko-feritických hyperduplexních korozivzdorných ocelích“. Master's thesis, Vysoké učení technické v Brně. Fakulta strojního inženýrství, 2021. http://www.nusl.cz/ntk/nusl-445174.
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The thesis deals with hyper duplex stainless austenitic-ferritic steels and their mechanical and castability properties. The evaluation of resistance to pitting corrosion is divided by PRE values. Steels with a PRE value higher than 48 belong to the group of hyper duplex steels. The theoretical part contains an introduction to the chemical composition, structure and properties of these steels. The practical part is focused on the conditions of tendency to crack castings during solidification and cooling. Furthermore, there is evaluated influence of intermetallic phases on mechanical properties.
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Czulucki, Andreas. „Struktur-/Eigenschafts-Beziehungen in ternären Übergangs- und Seltenerdmetall-Pniktid-Chalkogeniden“. Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2010. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-33354.
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Ziel dieser Arbeit war es, Beziehungen zwischen den kristallchemischen Eigenschaften und dem beobachteten anomalen Verhalten im spezifischen elektrischen Widerstand (nicht-magnetischer Kondo-Effekt) aufzuzeigen und zusammenhängend zu interpretieren. Verbindungen, an denen dieser Effekt beobachtet wurde, werden aus einem Übergangs-, oder Actinidmetall mit je einem Vertreter der 15. (Pniktogene) und 16. Gruppe (Chalkogene) des Periodensystems gebildet und kristallisieren im PbFCl-Strukturtyp. Da zu ternären Actinidmetall-Pniktid-Chalkogeniden (z.B. ThAsSe, UPS) nur sehr wenige chemische und kristallographische Informationen existieren, wurden in dieser Arbeit umfassende Untersuchungen zur Kristallchemie ternärer Phasen aus den Systemen M-Pn-Q (M = Zr, Hf, La-Ce; Pn = As, Sb; Q = Se, Te durchgeführt. Der Schwerpunkt lag dabei auf der strukturellen Lokalisierung der beobachteten Widerstandsanomalie und der Erarbeitung chemisch-physikalischer Eigenschaftsbeziehungen. Die Darstellung der untersuchten ternären Phasen in Form von Einkristallen gelang über exothermen Chemischen Transport mit Jod. Da die erhaltenen Kristalle bis zu mehreren Millimetern groß sind, konnten an ein und demselben Kristallindividuum sowohl die stoffliche Charakterisierung (EDXS, WDXS, ICP-OES, LA-ICP-MS, CIC) und die strukturelle Charakterisierung, als auch die Messung der physikalischen Eigenschaften erfolgen. Es konnte u.a. gezeigt werden, dass ZrAs1,4Se0,5 und HfAs1,7Se0,2 ein ähnlich ungewöhnliches Verhalten im temperaturabhängigen elektrischen Widerstand zeigen, welches bereits an Thorium-Arsenid-Seleniden und Uran-Phosphid-Sulfiden beobachtet wurde. Desweiteren gelang es den beobachteten Verlauf im elektrischen Widerstand, mit seinem Minium bei etwa T = 15 K, auf intrinsische strukturelle Merkmale in der anionischen Arsen-Teilstruktur zurückzuführenThe aim of this work was, to evaluate and interpret a relationship between the crystal-chemical properties and the observed unusual behavior in the electrical resistivity (non-magnetic Kondo-effect). Compounds, which show such an effect, are formed by a transition- or actinide-metal with both a group 15 element and a group 16 element of the periodic table. All these compounds crystallizing in the PbFCl type of structure. Because of less crystallographic and chemical information about actinide-metal-pnictide-chalcogenides (i.e. ThAsSe, UPS), intensive investigation were made concerning the crystal-chemistry of ternary phases of the systems M-Pn-Q (M = Zr, Hf, La-Ce; Pn = As, Sb; Q = Se, Te. Our studies were focused on the structurally localization of the observed anomaly in the electrical resistivity and the evaluation of chemical-physical relations of properties. The synthesis of the investigated ternary phases was realized by exothermically Chemical Transport with iodine as transport agent. The dimension of the synthesized crystals allowed a chemical (EDXS, WDXS, ICP-OES, LA-ICP-MS, CIC) and structurally characterization, as well as a determination of the physical properties on one large single crystal. It could be shown, that ZrAs1,4Se0,5 and HfAs1,7Se0,2 reveal a similar unusual behavior in the temperature dependent electrical resistivity, as it was observed in thorium-arsenide-selenides and uranium-phosphide-sulphides. In conclusion, the non-magnetic Kondo-effect, which was found in the low-temperature range (about 15 K), arises from structurally features of the anionic sublattice with arsenic
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Leisegang, Tilmann. „Röntgenographische Untersuchung von Seltenerdverbindungen mit besonderer Berücksichtigung modulierter Strukturen“. Doctoral thesis, Technische Universitaet Bergakademie Freiberg Universitaetsbibliothek "Georgius Agricola", 2010. http://nbn-resolving.de/urn:nbn:de:bsz:105-qucosa-38037.
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Bereits kurz nach Ende des zweiten Weltkriegs, als vergleichsweise große Mengen hochreiner Seltener Erden (SE) für die Wissenschaft bereit standen, wurde erkannt, dass die SE und deren Verbindungen eine Vielzahl bis dahin nicht untersuchter bzw. gänzlich unbekannter physikalischer Phänomene bergen. Zu diesen zählen insbesondere die magnetischen Ordnungen, der KONDO-Effekt, quantenkritische Punkte, das Schwere-Fermionen Verhalten und die Supraleitung. Es konnte teilweise ein drastischer Einfluss leichter Änderungen der chemischen Zusammensetzung auf die physikalischen Eigenschaften dieser Stoffe beobachtet werden. Den Schwerpunkt der vorliegenden Arbeit bilden die detaillierte röntgenographische Aufklärung der Kristallstruktur sowie die Untersuchung des Einflusses dedizierter Variationen der chemischen Zusammensetzung auf Struktur und Eigenschaften wichtiger Vertreter dieser Substanzklasse. Ein besonderer Akzent liegt hierbei auf der Charakterisierung von modulierten Kristallen. Für die Aufklärung der Struktur wird ein breites Spektrum physikalischer Messmethoden, insbesondere die Röntgendiffraktometrie, eingesetzt. Vorgestellt werden orientierte Fremdphaseneinschlüsse im System Y-Ni-B-C, die Ausbildung inkommensurabel geordneter Vakanzen im System Ce-Si, der Einbau von Stapelfehlern sowie eine kommensurable Ordnung von Übergangsmetall-Atomen (ÜM) im System SE-ÜM-Si und eine lagenspezifische Besetzung im System Y-Mn-Fe-O, deren Aufklärung erstmals berichtet wird. Es wird gezeigt, welche Konsequenzen die strukturellen Besonderheiten für ausgewählte physikalische Eigenschaften zur Folge haben. Diese Arbeit hat das Ziel, einen Überblick über die möglichen „Antworten“ der Kristallstruktur der Seltenerd-Übergangsmetall-Verbindungen auf Variationen der chemischen Zusammensetzung zu gebenEven shortly after World War II, as large amounts of ultrapure rare earths (RE) became available for scientific research, a large reservoir of peculiar phenomena was uncovered. These had not been investigated before or were completely unknown. Examples of these phenomena are, magnetic ordering, the KONDO effect, quantum critical points, heavy fermion behaviour, as well as superconductivity. A strong influence of small variations of the chemical composition on the physical properties had been observed. The main focus of the present thesis is the detailed elucidation of the crystal structure of fundamental representatives of this class of substances, as well as the influence of dedicated variations of the chemical composition on their structure and properties. In particular, the characterisation of modulated crystals is an important facet. A large spectrum of physical methods, especially X-ray diffraction, is employed in the investigations. Results on oriented intergrowth in the Y-Ni-B-C system, incommensurately ordered vacancies in the Ce-Si system, incorporation of stacking faults as well as commensurately ordered transition metal atoms (TM) in the RE-TM-Si system and site specific occupancy in the Y-Mn-Fe-O system are presented. Their elucidation is reported for the first time. It will be shown which consequences the structural peculiarities will have on the physical properties. An objective of this thesis is to give an overview of the possible “answers“ that can be obtained with regard to the influence of the crystal structure of rare earth transition metal compounds on deviations of the chemical composition
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Armbrüster, Marc. „Bindungsmodelle für intermetallische Verbindungen mit der Struktur des CuAl2-Typs“. Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2004. http://nbn-resolving.de/urn:nbn:de:swb:14-1107183440618-33817.
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Das Ziel der vorliegenden Arbeit war es neue Wege aufzuzeigen, mit deren Hilfe Modelle der chemischen Bindung in intermetallischen Verbindungen entwickelt werden können. Diese Modelle sollten sowohl auf experimentelle als auch auf quantenchemische Befunde gestützt und physikalisch sinnvoll sein. Untersuchungsobjekt waren intermetallische AB2-Verbindungen mit der Struktur des CuAl2-Typs. Von den vielen Vertretern wurden drei Substanzklassen mit insgesamt sechs Verbindungen gewählt, nämlich CuAl2, die Stannide (MnSn2, FeSn2 und CoSn2) sowie die Antimonide (TiSb2 und VSb2). Für die Bestimmung der physikalischen Eigenschaften der Verbindungen wurden Einkristalle mit verschiedenen synthetischen Methoden (Antimonide und Stannide: Synthese in der Schmelze; FeSn2: chemischer Transport; CuAl2: modifiziertes Bridgman-Verfahren) hergestellt. Für alle Verbindungen wurden Einkristallstrukturanalysen durchgeführt, die die aus der Literatur bekannten Strukturlösungen deutlich verbessern konnten. An die Ermittlung der Existenzbedingungen schloss sich die Charakterisierung der Verbindungen hinsichtlich ihrer physikalischen Eigenschaften an. Informationen über Art und Stärke der chemischen Bindung wurden anhand von polarisierten Raman-Messungen an orientierten Einkristallen, Ermittlung der Hall-Tensor- und Widerstands-Tensor-Komponenten, XAS-Spektren und Hochdruckuntersuchungen ermittelt. Um die experimentell bestimmten Eigenschaften der Verbindungen besser verstehen zu können, wurden quantenchemische Berechnungen an den Verbindungen durchgeführt. Auf der Basis von TB-LMTO-ASA-Berechnungen wurden die Bandstrukturen und die DOS der Verbindungen ermittelt. Die anschließende Berechnung der ELF gab Hinweise auf die Bindungstopologie in den Verbindungen. Demnach ändert sich die Topologie der chemischen Bindung mit dem konstituierenden Hauptgruppenmetall und alle bindenden Wechselwirkungen in den Verbindungen besitzen kovalenten Charakter. Zusätzlich wurden anhand von Frozen-Phonon-Berechnungen mittels LAPW-Berechnungen die Schwingungsfrequenzen der Raman-aktiven Moden der Verbindungen TiSb2, VSb2 und CuAl2 ermittelt, wodurch die experimentelle Symmetriezuordnung bestätigt werden konnte. In Zusammenarbeit mit Herrn Dr. A. Yaresko (Max-Planck-Institut für Physik komplexer Systeme, Dresden) wurden die Hall-Tensor-Komponenten der Verbindungen berechnet. Aus der großen Anzahl an Daten über die Verbindungen wurden anschließend Modelle der chemischen Bindung erstellt. Zunächst wurde anhand der Bindungs-Topologie aus den ELF-Berechnungen der Ort der partiell kovalenten Bindungen im Realraum erfasst. Basierend auf dieser Bindungstopologie wurden mit Hilfe von Kraftkonstanten-Modellen die Bindungsstärken auf der Grundlage der Raman-Daten ermittelt. Die erhaltenen Modelle wurden aufgrund von berechneten Phononen-Dispersions-Diagrammen auf ihre mechanische Stabilität hin überprüft. Die experimentellen Bindungsordnungen der verschiedenen Bindungen wurden durch Vergleich mit spektroskopischen Daten von überwiegend metallorganischen Verbindungen aus der Literatur ermittelt. Abschließend wurde die Art der chemischen Bindung aufgrund der ELF-Berechnungen, relativen Raman-Intensitäten und Daten aus der Literatur über Mößbauer- und NMR-Untersuchungen sowie den Eigenschaften der Verbindungen abgeleitet. Demnach herrscht die kovalente Bindung in diesen Verbindungen vor, zusätzlich sind jedoch freie Ladungsträger vorhanden, die für die elektrische Leitfähigkeit verantwortlich sind. Den Abschluss der Arbeit bildet ein Vergleich der verschiedenen Verbindungen hinsichtlich Topologie, Art und Stärke der chemischen Bindung und eine Weiterentwicklung der Strukturtheorie des CuAl2-Typs. Im Rahmen dieser Arbeit konnten wesentliche und neue Beiträge zum Verständnis der chemischen Bindung in intermetallischen Verbindungen mit der Struktur des CuAl2-Typs erarbeitet werden.
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Ondráček, Michal. „Tvorba motivů tenkovrstvými metodami“. Master's thesis, Vysoké učení technické v Brně. Fakulta elektrotechniky a komunikačních technologií, 2014. http://www.nusl.cz/ntk/nusl-220968.
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The master’s thesis deals with the theory of thin film technology, especially creating these layers. The work includes the distribution of vacuum deposition techniques for physical (PVD) and chemical (CVD). The main aim is to create a theme in different ways of implementation by using magnetron sputtering device, and these motives evaluated in terms of the quality of sputtering.
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Jožef, Mađari. „Sinteza, strukturna, fizičko-hemijska i biološka karakterizacija novih N-heterocikličnih liganada i njihovih kompleksa sa jonima prelaznih metala“. Phd thesis, Univerzitet u Novom Sadu, Prirodno-matematički fakultet u Novom Sadu, 2018. https://www.cris.uns.ac.rs/record.jsf?recordId=107656&source=NDLTD&language=en.
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Opisane su sinteze novih liganada bis(ftalazin-1hidrazon)-2,6-diacetilpiridna (Hz2DAP·2HCl), bis(3-hlorpiridazin-6-hidrazon)-2,6-diacetilpiridina (Hp2DAP), 3-hlorpiridazin-6-hidrazon di(2-piridil) ketona (HpDPK), ftalazin-1-hidrazon di(2-piridil)ketona (HzDPK) i ftalazin-1-hidrazon piridin-2-karbaldehida (HzPY). Zajedničko svojstvo dobijenih liganada je što sadrže piridinski i diazinski prsten i sadrže samo donorne atome azota. Tokom nastajanja kompleksa dolazi do deprotonacije liganada. Svi ligandi su okarakterisani elementalnom analizom, termoanalitičkim metodama i metodom IR spektroskopije, dok neki i metodom NMR spektroskopije kao i rendgenskom strukturnom analizom.Za sintezu koordinacionih jedinjenja primenjeni soli Co(II), Ni(II), Cu(II) i Zn(II). Dobijeni kompleksi su okarakterisani elementalnom analizom, konduktomerijskim i magnetnim merenjima, IR spektroskopijom i termoanalitičkim metodama. Barem jedan kompleks iz svake serije je okarakterisan i rendgenskom strukturnom analizom. Urađena su i ispitivanja antimikrobne aktivnosti odabranih jedinjenja prema predstavnicima grampozitivnih i gram-negativnih bakterija i kulturu kvasca. Pored toga, urađena su i ispitivanja citotoksične,antiproliferativne i inhibitorne aktivnosti jedinjenja prema roditeljskim i multirezistentnim T-limfomnim ćelijama kancera. Utvrđeno je da neka jedinjenja pokazuju izrazito mikrobicidno, citotoksično, antiproliferativno i inhibitorno dejstvo.The synthesis of new ligands dihydrochloride salt of 2,6-diacetylpyridne bis(phthalazine-1hydrazone) (Hz2DAP•2HCl), 2,6-diacetylpiridine bis(3- chloropyridazine-6-hydrazone) (Hp2DAP), di(2-pyridyl)ketone 3-chloropyridazine- 6-hydrazone (HpDPK), di(2-pyridyl)ketone phthalazine-1-hydrazone (HzDPK) and pyridine-2-carbaldehide phthalazine-1-hydrazone (HzPY) have been described. All the ligands contain pyridine and diazine core and all of them have only nitrogen donor atoms. During the complex formation the deprotonation of ligands takes places. All of the ligands have been characterized by elemental analysis,thermoanalytical methods and IR spectroscopy. In some cases also by NMR spectroscopy and X-ray structural analysis.Co(II), Ni(II), Cu(II) and Zn(II) salts were used for the synthesis of the coordinational compounds. The obtained complexes were characterized by elemental analysis, molar conductivity and magnetic measurements, IR spectroscopy and thermoanalytical methods. At least one complex of each series were characterized by X-ray structural analysis.The antimicrobial activity of some of the compounds toward Gram-positive/Gram- negative bacteria furthermore, the cytotoxic, antiproliferative and inhibitory activity toward sensitive parental andmultiresistant T-lymphoma cancer cells have also been carried out. It can be concluded that some of the compounds exhibit outstanding antimicrobial, cytotoxic, antiproliferative, and inhibitory activity.
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Grill, Jiří. „Izolační a dielektrické vlastnosti vody“. Master's thesis, Vysoké učení technické v Brně. Fakulta elektrotechniky a komunikačních technologií, 2011. http://www.nusl.cz/ntk/nusl-219029.
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This master´s thesis deals about insulation and dielectric properties of water. It describes the structure of water, covalent and hydrogen bonds. It outlines primary chemical and physical properties of water and then it describes parameters of water - dynamic viscosity, conductivity, surface tension, pH and also describes dielectric properties - dielectric loss, loss factor, permittivity, polarization. Part of the work is practical section, which includes measurements of deionized water, destilled water, tap water and shows primary dependence such as dependence loss factor on frequency or relative permittivity on frequency.
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Mirjana, Radanović. „Kompleksi nekih prelaznih metala sa Šifovim bazama aminogvanidina“. Phd thesis, Univerzitet u Novom Sadu, Prirodno-matematički fakultet u Novom Sadu, 2015. https://www.cris.uns.ac.rs/record.jsf?recordId=95548&source=NDLTD&language=en.
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U ovoj doktorskoj disertaciji opisane su sinteze novih kompleksa prelaznih metala sa piridoksiliden- (PLAG), odnosno saliciliden-aminogvanidinom (SALAG). Dobijenikompleksi su okarakterisani elementalnom analizom, IR spektrima, konduktometrijskim i magnetnim merenjima, a većina i rendgenskomstrukturnom analizom. Osim toga, dobijene su i nove forme ovih Šifovih baza, i to u vidu monokristala, čime su omogućena ispitivanja njihovih molekulskih i kristalnih struktura, kao i uporedna analiza sa koordinovanim ligandima. Sa PLAG je sintetisano 7 novi kompleksa Cu(II), a pored toga po prvi put suizolovani mono i bis(ligand) kompleksi Fe(III) i Co(III), mono(ligand) kompleksi V(V), kao i jedan kompleks Zn(II) u kojem ovaj potencijalno tridentatni ONN ligand, umonoprotonovanoj formi, ima ulogu kontra-jona. Sa stanovišta geometrije zajedničko za izolovane komplekse Cu(II) i V(V) je da imaju kvadratno-piramidalnu strukturu, sa izuzetkom jednog kvadratno-planarnog kompleksa Cu(II), dok je u kompleksima Fe(III) i Co(III) nađeno očekivano oktaedarsko okruženje centralnogjona. Pored ovih, sintetisano je i pet novih kompleksa sa SALAG, od kojih su dvakompleksa Cu(II) i kompleks V(V) okarakterisani rendgenskom strukturnomanalizom, dok je mikrokristalnim bis(ligand) kompleksima Co(III) i Ni(III) na osnovufizičko-hemijskih karakteristika predložena odgovarajuća struktura. Zajedničko za obe opisane Šifove baze je da se koordinuju na ONN tridentatni način, i to preko atoma kiseonika deprotonovane fenolne grupe i atoma azota azometinske i imino grupe AG fragmeta. Posebno je naglašeno da su saPLAG izolovana dva dimerna kompleksa Cu(II) u kojima je po prvi put nađena tetradentatna koordinacija ovog liganda, u koju je dodatno uključen atom kiseonika hidroksimetil-grupe PL-ostatka. Za razliku od SALAG, koji je u izolovanim kompleksima koordinovan isključivo kao monoanjon, nastao deprotonacijom fenolneOH-grupe, za PLAG je osim ove, potvđena koordinacija u neutralnoj, zwitter-jonskoj, ali i dvostruko deprotonovanoj formi. Zwitter-jonska forma liganda nastaje migracijom atoma vodonika sa fenolnog hidroksila na piridinski atom azota PL-ostatka, dok deprotonacijom piridinskog ili hidrazinskog atoma azota, odnosno oba pomenuta atoma nastaju monoanjon i dianjon helatnog liganda, respektivno. Na kraju, urađena su i ispitivanja antimikrobne aktivnosti odabranih jedinjenjaprema predstavnicima grampozitivnih i gramnegativnih bakterija, kao i dve kulturekvasca. Tom prilikom nije utvrđena nikakva inhibitorna aktivnost prema primenjenimbakterijskim sojevima, dok su u slučaju kvasaca izvesno mikrobicidno dejstvo pokazali samo kompleksi Cu(II).This PhD thesis describes the syntheses of some new transition metal complexes with pyridoxilidene- (PLAG) and salicylideneaminoguanidine (SALAG). Obtained complexes are characterized by elemental analysis, IR spectroscopy, conductometric and magnetic measurements. Besides, the structural analysis of majority of the obtained complexes was performed. Some new forms of these Schiff bases are synthesized in form of single crystals, which made their X-ray analysis as well as comparison with coordinated forms possible.With PLAG, 7 new Cu(II) complexes were obtained and for the first time mono and bis(ligand) complexes of Fe(III) and Co(III) as well mono(ligand) complexes of V(V) were isolated. Furthermore, the structure of Zn(II) complex in which PLAG in its monocationic form has a role of counter ion is presented. With the exception of one Cu(II) complex, all reported Cu(II) and V(V) complexes have a square-pyramidal geometry, whilst Fe(III) and Co(III) are situated in octahedral surroundings. Also, five new complexes of Cu(II), Co(III), Ni(II) and V(V) with SALAG were synthesized. In both Cu(II) complexes and V(V) complex the expected coordination mode and geometry were confirmed by X-ray analysis, while octahedral structure of bis(ligand) complexes with Co(III) and Ni(II) was proposed based on results of physico-chemical characterization.Both PLAG and SALAG coordinate the metal ion in tridentate ONN manner, through the oxygen atom of deprotonated phenolic group and nitrogen atoms of azomethine and imino groups of AG moiety. It is also emphasized that in two dimeric Cu(II) complexes with PLAG tetradentate coordination mode was found, in which the oxygen atom of hydroxymethyl group of PL residue was additionally involved. Unlike SALAG, which is coordinated as monoanion in all of the examined complexes, PLAG can have one of three degrees of deprotonation. Zwitter-ion of PLAG is formed by migration of H-atom from phenolic oxygen to pyridine nitrogen, while the deprotonation of pyridine or/and hydrazine nitrogen, makes it mono-and dianion, respectively.Also, microbiological tests on the selected compounds were preformed. Namely, antimicrobial activity of these compounds against some gram-positive and gram-negative bacteria, as well as some yeast cultures was examined and none of the samples showed antimicrobial activity against bacteria, whilst only Cu(II) complexes showed certain inhibitory effect against yeasts.
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Suchá, Kateřina. „Hodnocení kvality/zdraví půdy v blízkosti obce Bohaté Málkovice“. Master's thesis, Vysoké učení technické v Brně. Fakulta stavební, 2019. http://www.nusl.cz/ntk/nusl-392022.
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Diploma thesis evaluates quality and healthiness of the soil health located close to Bohate Malkovice focusing on changes in both physical and chemical characteristics of the soil in time. The theoretical part describes physical, chemical, and biological parameters of the soil. Selected physical parameters are structure, texture, determination of measured weight, bulk density of the soil, porosity, actual volumetric water content of the soil, aeration, saturated and unsaturated hydraulic conductivity, infiltration, and colour. Chosen chemical parameters are pH, carbonates, soil electrical conductivity, and humus content. Picked biological parameters are microbial biomass, respiration, nitrogen content, and weed infestation. The practical part analyses selected indicators of quality of the soil from the location of the experiment close to Bohate Malkovice. The area under evaluation has been treated using reduced tillage for long term. The practical part is based on the laboratory examination of disturbed and undisturbed soil samples taken between years 2016 and 2018. Based on outcome results we can evaluate the quality of the soil considering plants growth, development, and soil fertility.
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Feja, Steffen. „Darstellung und Charakterisierung ternärer Molybdate in den Systemen M - Mo - O (M = Sn, Pb, Sb)“. Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2004. http://nbn-resolving.de/urn:nbn:de:swb:14-1101201293828-88525.
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Das Phasendiagramm Sn - Mo - O wurde für 500°C und 1000°C experimentell abgeleitet. Als ternäre Phasen konnten SnMo2O8 und Sn1-xMo4-yO6-2y dargestellt werden. Die Phasen SnMo5O8 und Sn4,4Mo24O38 konnten unterhalb von 1000°C nicht dargestellt werden. Die Phase SnMo2O8 wurde über Festkörper - Gasphasenreaktion einkristallin dargestellt und auf ihr thermisches Verhalten untersucht. Anhand dieser Untersuchungen konnte das Phasendiagramm SnO2 - MoO3 abgeleitet werden. An dieser Phase wurden Einkristall-untersuchungen durchgeführt. Die Struktur der Phase SnMo2O8 wurde in der Raumgruppe Pa (a = 8,967 Å) gelöst. Die Zinnatome besetzen die Flächen - und Kantenmitten der Elementarzelle. Die Lage der Molybdän - und Sauerstoffpositionen kann über ein Fehlordnungsmodell beschrieben werden. Die Phase Sn1-xMo4-yO6-2y konnte über chemischen Transport mit Wasser einkristallin hergestellt werden. Einkristalluntersuchungen bestätigten eine Überstruktur zur NaMo4O6 - Struktur. Die Phase weist mit hoher Wahrscheinlichkeit eine Unterstöchiometrie im Zinngehalt, sowie im Molybdän - bzw. Sauerstoffgehalt auf. Diese Tatsache konnte durch Mößbaueruntersuchungen am Pulver von Sn1-xMo4-yO6-2y bestätigt werden. Eine Lösung der Struktur von Sn1-xMo4-yO6-2y war bisher nicht möglich. Die thermodynamischen Daten der Phasen SnMo2O8 und SnMo4O6 (vereinfacht für Sn1-xMo4-yO6-2y) konnten theoretisch abgeleitet werden. Das Zustandsdiagramm Sn - Mo - O wurde berechnet. Die Überprüfung der Daten erfolgte durch die Berechnung der Bodenkörper - Gasphasengleichgewichte mit dem Programm TRAGMIN. Mit den abgeleiteten Daten wurden Berechnungen zum chemischen Transportverhalten durchgeführt. Dabei wurde gefunden, dass sich die Phase Sn1-xMo4-yO6-2y über chemischen Transport abscheiden lässt. Das Phasendiagramm Pb - Mo - O wurde bis 1000°C experimentell abgeleitet. Die Phasen PbMoO4 und Pb2MoO5 konnten als einphasige Pulver hergestellt werden. Die Phase Pb0,75Mo4O6 konnte über chemischen Transport einkristallin abgeschieden werden. Beim Erhitzen auf 1250°C wurde die Zersetzung dieser Phase in die Phase PbMo5O8 und Mo beobachtet. Die thermodynamischen Daten der Phasen PbMoO4, Pb2MoO5, Pb5MoO8 und Pb0,75Mo4O6 konnten theoretisch abgeleitet werden. Das Zustandsdiagramm Pb - Mo - O wurde berechnet. Im Verlauf der Rechnungen wurde das Zustandsdiagramm PbO - MoO3 mit dem Programm CHEMSAGE berechnet und mit den Literaturdaten verglichen. Die Überprüfung der Daten erfolgte durch die Berechnung der Bodenkörper - Gasphasengleichgewichte mit dem Programm TRAGMIN. Mit den abgeleiteten Daten wurden Berechnungen zum chemischen Transportverhalten durchgeführt. Dabei wurde gefunden, dass sich die Phase Pb0,75Mo4O6 über chemischen Transport abscheiden lässt. Das Phasendiagramm Sb - Mo - O wurde bei 500°C bzw. 700°C experimentell abgeleitet. Im System existieren die Phasen Sb2MoO6 und Sb2Mo10O31. Sb2Mo10O31 konnte einphasig als Pulver hergestellt werden. Die Existenz einer Phase mit der Zusammensetzung Sb4Mo10O31 konnte nicht bestätigt werden. Es wurden Hinweise auf eine dritte ternäre Phase im System Sb - Mo - O gefunden. Die Phasen Sb2MoO6 und Sb2Mo10O31 konnten über chemischen Transport einkristallin dargestellt werden. Mößbaueruntersuchungen an Sb2Mo10O31 ergaben, dass in der Verbindung ausschliesslich dreiwertiges Sb vorliegt und somit Mo gemischtvalent sein muss. Die thermodynamischen Daten der Phasen Sb2MoO6 und Sb2Mo10O31 konnten theoretisch abgeleitet werden. Das Zustandsdiagramm Sb - Mo - O wurde berechnet. Die Überprüfung der Daten erfolgte durch die Berechnung der Bodenkörper - Gasphasengleichgewichte mit dem Programm TRAGMIN. Mit den abgeleiteten Daten wurden Berechnungen zum chemischen Transportverhalten durchgeführt. Dabei wurde gefunden, dass sich beide ternäre Phasen über chemischen Transport abscheiden lassen.
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Kitschke, Philipp. „Experimental and theoretical studies on germanium-containing precursors for twin polymerization“. Doctoral thesis, Universitätsbibliothek Chemnitz, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-205443.
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Im Fokus dieser Arbeit standen zwei Ziele. Zum einem war es Forschungsgegenstand, dass Konzept der Zwillingspolymerisation auf germaniumhaltige, molekulare Vorstufen wie zum Beispiel Germylene, spirozyklische Germaniumverbindungen und molekulare Germanate zu erweitern und somit organisch-anorganische Komposite beziehungsweise Hybridmaterialien darzustellen. Dazu wurden neuartige Germaniumalkoxide auf der Basis von Benzylalkoholaten, Salicylalkoholaten sowie Benzylthiolaten synthetisiert, charakterisiert und auf ihre Fähigkeit Komposite beziehungsweise Hybridmaterialien über den Prozess der Zwillingspolymerisation zu erhalten studiert.
Ein zweites Ziel dieser Arbeit war es, Beziehungen zwischen der Struktur und der Reaktivität dieser molekularen Vorstufen sowie deren Einfluss auf die Eigenschaften der erhaltenen Polymerisationsprodukte zu identifizieren und systematisch zu untersuchen. Hierfür wurden zum einen verschiedene Substituenten, welche unterschiedliche elektronische sowie sterische Eigenschaften aufweisen, an den aromatischen Einheiten der molekularen Vorstufen eingeführt. Die Effekte der Substituenten auf den Prozess der Zwillingspolymerisation und auf die Eigenschaften der Komposite beziehungsweise Hybridmaterialien wurden für die Verbindungsklasse der Germanium(II)salicylalkoholate, der molekularen Germanate sowie der spiro-zyklischen Siliziumsalicylalkoholate untersucht. Spirozyklische Siliziumsalicylalkoholate, wie zum Beispiel 4H,4’H-2,2‘-Spirobi[benzo[d][1,3,2]dioxasilin], wurden im Rahmen dieser Arbeit mit einbezogen, da sie aufgrund ihres nahezu idealen Zwillingspolymerisationsprozesses geeignete Modelverbindungen für Reaktivitätsstudien darstellen. Zudem wurde der Einfluss der Substituenten auf die Charakteristika der aus den Kompositen beziehungsweise Hybridmaterialien erhaltenen Folgeprodukte (poröse Kohlenstoffmaterialien und oxydische Materialien) studiert. Des Weiteren wurde eine Serie von spirozyklischen Germaniumthiolaten, welche isostrukturell zu 4H,4’H-2,2‘-Spirobi[benzo[d][1,3,2]dioxasilin] sind, synthetisiert, um systematisch den Einfluss der Chalkogenide, Sauerstoff und Schwefel, in benzylständiger sowie phenylständiger Position auf deren Reaktionsvermögen im Polymerisationsprozess zu untersuchen.
Die experimentellen Ergebnisse zu den Struktur-Reaktivitätsbeziehungsstudien wurden, soweit es jeweils durchführbar war, mittels quantenchemische Rechnungen validiert und die daraus gezogenen Schlüsse in die Diskussion zur Interpretation der experimentellen Ergebnisse mit einbezogen.
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Berthold, Rico. „Strukturell komplexe intermetallische Verbindungen im System Al-Mg-Zn“. Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-155096.
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Die Elemente Al, Mg und Zn sind wichtige Komponenten für leichte und hochfeste Legierungen, wie die Al- oder Mg-Knetlegierungen. Darüber hinaus ist das Al-Mg-Zn-System sehr interessant, weil vier ternäre komplexe intermetallische Phasen, genannt τ1, τ2, Φ und q, darin vorkommen. Die aktuellen experimentellen Phasendiagramme des Al-Mg-Zn-Systems enthalten nur provisorische oder keine Homogenitätsbereiche der Φ-, τ2- und der q-Phase aufgrund unzureichender experimenteller Daten. Ziel der Arbeiten war es, die Homogenitätsbereiche der q-, τ2- und der Φ-Phase neu zu ermitteln und die Kristallstruktur der Φ-Phase zu bestimmen. Proben wurden durch Schmelzen und Wärmebehandlung in Ta-Ampullen oder durch Zentrifugieren aus der Schmelze hergestellt und durch XRD, SEM, EDXS, WDXS und DSC charakterisiert. Während der Neuuntersuchung der Al-Mg-Zn Phasengleichgewichte in der Nähe des Teilsystems Mg-Zn und nahe bei τ1 wurde eine Reihe von neuen ternären Phasen entdeckt. Die Kristallstrukturen für die Φ-Phase (Pbcm, a = 8,9374 (2) Å, b = 16,812 (3) Å, c = 19,586 (4) a) und drei der neuen intermetallischen Verbindungen wurden gelöst und die Kristallstruktur des τ2 Phase wurde erneut untersucht. Während τ2 (Pa-3, a = 23,034 (3) Å) ein Approximant der ikosaedrischen quasikristallinen Phase q ist, erwies sich eine der neuen Phasen (τd, Imm2, a = 5,2546 (2), b = 40,240 (2), c = 25,669 (1) Å) als dekagonaler Approximant. Überraschenderweise wurde eine Phase (Fd-3m, a = 27,5937 (9) Å) gefunden, die isotyp zu der binären Phase β-Al3Mg2 ist, aber eine Zn-reiche Zusammensetzung hatThe elements Al, Mg and Zn are major components for a large number of light and high strength alloys, such as the Al-based alloys of the 7xxx series. In addition, the Al-Mg-Zn system has attracted much interest because four complex metallic alloy phases, called τ1, τ2, Φ and q are formed as ternary intermetallic compounds. The current experimental phase diagrams of the Al-Mg-Zn system contain only provisional or no homogeneity ranges of the Φ phase, τ2 phase and the q phase due to insufficient experimental data. The aim of the work was to redetermine the homogeneity ranges of the q, τ2 and the Φ phases and to determine the crystal structure of the Φ phase for a reliable data set. Samples were prepared by furnace-controlled melting and annealing in Ta ampoules or by centrifugation from the self-flux and characterized by XRD, SEM, EDXS, WDXS and DSC. While reinvestigating the Al-Mg-Zn phase equilibria in the vicinity of the subsystem Mg-Zn close to τ1, a number of new ternary phases were discovered. Single phase material could be obtained for the known Φ and τ2 phases and for four new intermetallic compounds. The crystal structures for the Φ phase and two of the new intermetallic compounds were solved and the crystal structure of the τ2 phase was reinvestigated. While τ2 (Pa-3, a = 23.034(3) Å) is an approximant of the icosahedral quasicrystalline phase q, the Φ phase (Pbcm, a = 8.9374(2) Å, b = 16.812(3) Å, c = 19.586(4) Å) and one of the new phases (Imm2, a = 5.2546(2), b = 40.240(2), c = 25.669(1) Å) turned out to be decagonal approximants. Surprisingly, we have found one phase (Fd-3m, a = 27.5937 (9) Å) isotypic to the Samson’s phase β-Al3Mg2 at Zn rich composition
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Vašutová, Vlasta. „Charakterizace a chemická modifikace halloysitů“. Master's thesis, 2010. http://www.nusl.cz/ntk/nusl-286341.
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Twelve halloysites from different sources in Slovakia, Turkey, China, New Zealand and U.S.A. have been characterized by combination of analytical methods together with the commercial sample of halloysite supplied by Sigma-Aldrich. The aim of this work was to select suitable candidates for to be used as carriers of porphyrine photoactive molecules. In nature, the formation of halloysite is related to the weathering of magmatic rocks or to the hydrothermal alteration of volcanic rocks, frequently in the contact with limestones. Halloysite belong to the kaolinite group, but, contrarily to kaolinite, it contains molecules of water in the interlayer space. It occurs in two forms: hydrated halloysite (10 ?) and dehydrated halloysite (7 ?).Dehydrated halloysites contain more admixtures than hydrated ones ? typically kaolinite, quartz, cristobalite, alunite, gibbsite and in one case also potassium mica. In samples containing both dehydrated halloysite and kaolinite their 001 diffractions overlap. Interaction with formamide was used in these cases to increase the interlayer space of halloysite and thus shift its basal diffraction to lower angles. The basal 001 diffraction of kaolinite after this treatment remains on 7 ?. Silver thiourea method (AgTU) was used to measure the cationic exchange capacity (CEC). Silver...
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Szabová, Lucie. „Chemická reaktivita tenkých vrstev oxidů ceru na kovových podložkách studovaná metodou teorie funkcionálu hustoty“. Doctoral thesis, 2013. http://www.nusl.cz/ntk/nusl-326147.
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Title: Chemical reactivity of metal-supported ceria thin films: a density func- tional study Author: Lucie Szabová Department: Department of Surface and Plasma Science Supervisor: Prof. RNDr. Vladimír Matolín, DrSc., Department of Surface and Plasma Science, FMF, CU Abstract: The present work is a theoretical analysis based on numerical DFT+U simulations investigating the physical and chemical properties of ultrathin ceria films supported by Cu(111). Such materials exhibit high activity towards several important reactions in heterogeneous catalysis such as water-gas shift and CO oxidation, with important applications also for renewable energy technologies such as fuel cells. We provide evidence of the influence of film thickness on the electronic and structural properties as well as on the reactivity of ultrathin ceria films supported by copper. The calculations combined with scanning tunneling microscopy experiments show that one monolayer thin film of ceria on Cu(111) is charged, strained and contains oxygen vacancies due to the limited thickness of the film. The influence of the film thickness on the reactivity of thin ceria films was explored for the case of water adsorption and dissociation. Significant differences were shown for water adsorption and dissociation on one-monolayer ceria compared to thicker films,...
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Futera, Zdeněk. „Interakce kovových iontů v bioorganickém prostředí; kvantově-chemická a molekulově-mechanická výpočetní studie“. Doctoral thesis, 2012. http://www.nusl.cz/ntk/nusl-309504.
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Interactions of Metal Cations in Bioorganic Environment Computational Study Using Quantum Mechanics and Molecular Mechanics Tools Zdeněk Futera Biologically relevant interactions of piano-stool ruthenium(II) complexes with ds-DNA are studied by QM/MM computational technique. The whole re- action mechanism is divided into three phases - hydration of [RuII (η6 - benzene)(en)Cl]+ , consequent binding DNA and final intra-strand cross-link formation between two adjacent guanines. Free energy profiles of all reactions are explored by QM/MM MD umbrella sampling approach where the Ru(II) complex is described by DFT. For that purpose, special QM/MM software was developed to couple Gaussian and Amber programs. Calculated free energy barriers of Ru(II) hydration as well as DNA binding process are in good agreement with experimentally determined rate constants. Reaction pathway for cross-link formation was predicted that is feasible from both thermodynamical and kinetical point of view.
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Římal, Václav. „NMR studium oligonukleotidových struktur“. Doctoral thesis, 2018. http://www.nusl.cz/ntk/nusl-386770.
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Title: NMR Study of Oligonucleotide Structures Author: Václav Římal Department: Department of Low-Temperature Physics Supervisor: Prof. RNDr. Helena Štěpánková, CSc., Department of Low- Temperature Physics Abstract: The dynamics of nucleic acids plays a fundamental role in the interactions with proteins. Some processes are governed by changes in DNA stability and flexibility caused by sequence alterations or chemical modifications without substantial structural impact. We employed line-shape analysis of variable-temperature 1H NMR spectra to deeply investigate the melting transition of DNA structures. We observed a significant influence of the sequence beyond the nearest neighbours on chemical shifts and thermodynamics of the double helix. The CpG motif is especially sensitive to its distant surroundings and for a particular oligonucleotide it was even found to undergo an unexpected local conformational transition. A strong cooperativity in the duplex dis- ruption was witnessed by both the equilibrium and kinetic aspects as well as by distant effects of cytosine methylation. We propose a two-state melt- ing scheme also for a fragment of a transcription element proved here to fold as a hairpin with a six-membered loop. In addition, we describe the properties of self-assemblies of riboguanosine and...
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Skružný, Petr. „Analýza vybraných sekundárních struktur nukleových kyselin“. Master's thesis, 2010. http://www.nusl.cz/ntk/nusl-296541.
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This work introduces a database of experimentally verified structures of nucleic acids which were collected from published scientific literature. The database is annotated and the structures are analysed from the perspective of quality and it was found that the experimentally obtained data are not always sufficient - their supporting evidence is often limited and their quality is not convincing. This work also discusses some of the problems, that can be encountered when the structures are experimentally probed. Contents of the database were compared to the RFAM database and despite of its small range it contains 80 new structures. The complete database of 166 structures can be possibly used to optimise software used to predict derived structures of nucleic acids. Furthermore, the work presents several possible ways of improvement of the quality of contained structures.
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Kukačka, Zdeněk. „Výzkum Struktury β-N-Acetylhexosaminidasy z Aspergillus oryzae“. Master's thesis, 2011. http://www.nusl.cz/ntk/nusl-298082.
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in English β-N-acetylhexosaminidase (EC 3.2.1.52) belongs to exoglycosidase, and is one of the most abundant enzymes found in organisms from bacteria to human. The fungal β-N-acetylhexosaminidase from Aspergillus oryzae is composed of propeptide and catalytic domain. The propeptide is noncovalently associated with the catalytic domain of the enzyme. Propeptide is essential for the enzyme activity. While the structure of the catalytic domain was desidned by homology modeling, the structure of the propeptide has not been resolved yet. In this study, the position where the propeptide is associated with the catalytic domain, was uncovered. Presented work consists of two parts. First part deals with optimization of production conditions, purification and crystallization of β-N-acetylhexosaminidase from the filamentous fungi Aspergillus oryzae. Second part is devoted to the study of interaction between propeptide and catalytic domain, which was characterized by chemical cross-linking and high-resolution mass spectrometry. It was found that the structural changes of the catalytic domain depend on the presence of the propeptide molecule. Moreover the region of propeptide-catalytic domain interaction was revealed.
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Krunclová, Tereza. „Výzkum Struktury β-N-Acetylhexosaminidasy z Penicillium oxalicum“. Master's thesis, 2012. http://www.nusl.cz/ntk/nusl-308282.
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in English β-N-Acetylhexosaminidase (EC 3.2.1.52) is exoglycosidase, which exhibits the unique properties in the filamentous fungi. Enzyme from these organisms are dimeric, inducible and secreted extracelluary. It is expresed as preproprotein, consists of a signal sequence, a large propeptid and a catalytic subunit. Although the enzyme is widely distributed, its structure differs in varies organisms. Bacteria have only monomeric hexosaminidase. Human enzymes are dimeric as well as fungal, but only hexosaminidase from filamentous fungi have the catalytic subunit noncovalently associated with the propeptide. Propeptide is a essential for the enzyme activity. It exists a homologues model of the catalytic subunit of β-N-acetylhexosaminidase from Penicillium oxalicum, but the structure of the propeptide has not yet been solved. The first part of this diploma thesis deals with the optimization of production and purification conditions. The second part deals with structural studies of β-N-acetylhexosaminidases from the filamentous fungi Penicillium oxalicum CCF 3438. These studies were carried out using chemical cross-linking and high resolution mass spectrometry. The combination of these methods revealed region of the noncovalent interaction of the catalytic subunit with the propeptide.
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Kukačka, Zdeněk. „Charakterizace struktury proteinů pomocí chemického zesítění a hmotnostní spektrometrie“. Doctoral thesis, 2015. http://www.nusl.cz/ntk/nusl-334650.
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Some proteins require presence of their specific ligand, cofactor or prosthetic group for their activity. Binding of this specific molecule can cause conformational changes which permit to perform their function. In some occasions the identification of conformational changes could be really challenging task. In this thesis we describe the novel approach for monitoring structural changes in proteins using chemical cross-linking and high resolution mass spectrometry and its application on model calmodulin system. It is demonstrated that analysis using isotope-labelled cross-linking agents enabled us to get insight into the structural rearrangement caused by presence or absence of the protein ligand. However, it is shown that the method has potential drawback due to limited enzymatic proteolysis. The novel approach that also makes it possible to quantify the changes in protein structure was used together with other methods for characterization of the neutral trehalase Nth1 in complex with Bmh1 protein (yeast isoform of protein 14-3-3). The results revealed that Bmh1 induce structural rearrangement of Nth1 molecule with changes within the EF- hand like motif which is essential for the activation process.
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Vaňková, Pavla. „Strukturní charakterizace intracelulární formy myšího Nkr-p1a proteinu“. Master's thesis, 2016. http://www.nusl.cz/ntk/nusl-343063.
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NK cells are a component of innate immunity system, which is derived from lymphoid progenitor. By a sophisticated receptor repertoire, which is expressed on their surface, they provide a surveillance against pathogenic, virus infected or tumour cells. Simultaneously they produce cytokines, thereby are involved in adaptive immune response. This work is focused on the study of structure of mice soluble mNkr-p1a isoform. Recently this short isoform was identified at the transcriptional level by a member of our laboratory and it is designated as isoform 2. The aim was to produce mNkr-p1a iso2 protein in the prokaryotic expression system and to perform its renaturation and purification in vitro. In the next phase of work, the obtained product was analyzed by the mass spectrometry methods. Recieved results made us think about that our protein is in unfolded state. This assumption was refuted by following biophysical methods, nuclear magnetic resonance, circular dichroism and dynamic light scattering measurement. Keywords: NK cells Receptor mNkr - p1a Short isoform mNkr - p1a iso2 Alternative splicing Protein biosynthesis Recombinant protein production Protein purification Mass spectrometry Disulfide bond Chemical cross-linking NMR, CD, DLS 5
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Matoušek, Mikuláš. „Výpočty elektronové struktury biologicky relevantních komplexů přechodných kovů“. Master's thesis, 2020. http://www.nusl.cz/ntk/nusl-415411.
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Porphyrins are an important class of biomolecules, which are heavily studied, both ex- perimentally and computationally. But, despite the intensive efforts, for many questions we still aren't able to consistently find an agreement between theory and experiment. One of the still unresolved issues is the character of the ground state of the Fe(II)-porphyrin molecule. We used a model of the Fe(II)-porphyrin molecule to study the effects of geometrical changes on the spin states. By carrying out extensive DMRG-CASSCF cal- culations topped with TCCSD correlation treatment we are able to link the effects of these geometrical changes to the experimental results, and predict a quintet ground state for the isolated Fe(II)-porphyrin molecule. Also, using a ligated porphyrin belonging to the iron porphyrin carbene class of molecules, we demonstrate by combining the CASSCF and AC0 methods that geometrical changes outside the porphyrin core cannot be over- looked. 1
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Růžičková, Barbora. „Studium struktury receptoru DCL-1 pomocí hmotnostní spektrometrie“. Master's thesis, 2013. http://www.nusl.cz/ntk/nusl-324111.
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DCL-1 (CD302) is a type I transmembrane C-type lectin receptor, which is expressed on monocytes, macrophages, granulocytes and dendritic cells. However, its extracellular domain lacks the amino acids motives essential for carbohydrate binding in the presence of calcium ions, suggesting that it does not have the classic binding capacity found in other C-type lectin receptors such as the mannose receptor. No exogenous or endogenous ligands have been identified yet, though. Due to internal colocalization with F-actin we can assume, that this unconventional lectin receptor plays a role not only in endocytosis and phagocytosis but also in the cell adhesion and migration. The receptor DCL-1 was first identified as a genetic fusion partner of human DEC-205 multilectin receptor in Hodgkin's lymphoma cell lines. The experimental part of this thesis deals with the characterization of disulfide bonds and data acquisition for validation of DCL-1 crystal structure. First the production and refolding conditions were optimized to obtain the highest amount of DCL-1 protein, precisely its extracellular domain. These optimal conditions were used to prepare the protein for in-gel digestion using specific endopeptidases in the presence of cystamine followed by LC-MS analysis. DCL-1 disulfide bonds were determined by comparing...
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Kohúteková, Soňa. „Molekulové krystaly pro NLO aplikace - sloučeniny 1H-pyrazol-karboxamidinu“. Master's thesis, 2018. http://www.nusl.cz/ntk/nusl-380874.
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Title: Molecular crystals for NLO applications - compounds of 1H-pyrazole-carboxamidine Author: Bc. Soňa Kohúteková Department: Department of Inorganic Chemistry Supervisor: prof. RNDr. Ivan Němec, Ph.D. Abstract: The aim of this diploma thesis is preparation and characterisation of novel compounds of 1H-pyrazole-carboxamidine in consideration of their potential application in the field of nonlinear optics. This thesis is focused on preparation of crystalline salts or adducts combining 1H-pyrazole-carboxamidine with selected inorganic and organic acids. Prepared materials were characterised mainly by the means of vibrational spectroscopy and X-ray diffraction analysis. Quantum-chemical calculations were used for a prediction of nonlinear optical properties as well as for interpretation of measured vibrational spectra. Four different approaches of calculations were used for an optimisation of computing time together with accuracy of the fit of calculated and measured spectra. Finally, measurements of second harmonic generation efficiency of two powder samples with non-centrosymmetric crystal structures were performed. Key words: NLO, vibrational spectroscopy, crystal structure, quantum-chemical calculations
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Kallistová, Anna. „Strukturní a chemické aspekty vzniku fosfátů vápníku v zubní sklovině“. Doctoral thesis, 2018. http://www.nusl.cz/ntk/nusl-372829.
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Tooth enamel is the hardest and most resistant highly mineralized inorganic component in mammalian bodies that significantly affects both the life quality and expectancy of an indi- vidual. Its specific qualitative properties are given by the biomineralization process responsible for its formation. In this process the mineralization of hydroxyapatite (HAp), the only inor- ganic phase composing the mammalian hard tissues, is controlled by activity of enamel-forming cells ameloblasts and their products. Over the past years, the studies of enamel matrix pro- teins, their structure, composition and function has become the prevalent field of experimental investigation. However, unique enamel qualities, which enable the teeth to withstand high pressure and stress demands, cannot be accurately assessed without the thorough systematical study of its mineral compound. In this thesis, I focus on the crystallographic and compositional characteristics of enamel hydroxyapatite and their influence on the mechanical properties of teeth. Obtained results are discussed in context of developmental and adaptation dynamics of mammalian species. The main aspect of the work is to extend our knowledge about the protein-mediated mineraliza- tion process from the perspective of inorganic compound and its contribution to the...
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Rosůlek, Michal. „Studium vlivu kofaktoru na strukturu proteinu pomocí hmotnostní spektrometrie“. Master's thesis, 2015. http://www.nusl.cz/ntk/nusl-331768.
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Bacterial protein WrbA from E. coli is the founding member of a new family of FMN-dependent NAD(P)H oxidoreductases, forming a functional and structural bridge between bacterial flavodoxin and certain mammalian NAD(P)H:quinone oxidoreductase. For these reasons, protein WrbA is recently intensively studied using various analytical and computing methods. Protein WrbA participates in the protection of cells against oxidative stress, but precise function of the protein WrbA in vivo is still unknown. Protein WrbA forms multimers in solutions. In μM concentrations and at low temperature (4 řC) the protein is in the form of a dimer, with increasing temperature becomes tetrameric. Available three-dimensional crystal structure contains the information about the tetrameric form of the protein, the dimeric form has not been structurally characterized. This thesis was focused on the study of the dynamic behavior of protein WrbA in solution using methods of hydrogen-deuterium exchange and chemical cross-linking followed by mass spectrometric analysis with high resolution (FT-ICR). Behavior of the protein was monitored according to the presence of cofactor FMN. Effect of temperature and protein concentration was also studied. Hydrogen-deuterium exchange provided information about solvent accessibility and...
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TRUHLÁŘ, Martin. „Vliv různého hospodaření na produkci, strukturu a chemické složení nadzemní biomasy v povodí Mlýnského potoka“. Master's thesis, 2015. http://www.nusl.cz/ntk/nusl-188466.
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The aim of the thesis is to assess the changes in production and structure of surface biomass (the proportion of grasses, clovers and other plants) and its chemical compound in scythed and pastured grass areas in the monitored areas in the Mlýnský potok basin in years 2012 and 2014. The area is situated on the right bank of Lipno dam in Pasečná land register, 784 820 meters above sea-level. There were established three permanent sampling points in the pastured as well as scythed areas in the Mlýnský potok basin. Four samples of biomass from the area of 1 sq m were collected in each of these sampling points. These were collected on 20th June 2012, 11th September 2012, 17th June 2014 and 10th September 2014. The collected biomass was then divided into agro-botanical groups (grasses, clovers and other plants) and afterwards it was dried and weighed. The chemical analysis was conducted by a certified laboratory AGRO-LA, Ltd. in Jindřichův Hradec. The aim of the analysis was to find out the amount of nitrogen, phosphorus, potassium, magnesium and calcium. By assessing the development of the overall production of the biomass in 2012 and 2014 in the sampling area we found out a considerable decline of biomass in scythed areas and an increasing difference in the average amount of biomass between scythed and pastured areas during the monitored period. These findings were assessed as statistically conclusive. By assessing the development of overall proportions of the agro-botanical groups we could see a substantial decrease in grasses and on the other hand an increase of clovers and other plants in scythed areas compared to pastured areas. The difference between the proportion of grasses and other plants proved to be statistically conclusive. By assessing the development in difference of the overall average amount of nitrogen in the biomass, there emerged a considerable increase in the amount of nitrogen regardless the way of management. As far as phosphorus is concerned, we found out a decreasing difference in its amount between scythed and pastured areas. The amount of potassium was considerably lower in scythed areas, whereas calcium showed the exact opposite. Statistically conclusive were the findings of substantial increase of nitrogen in the surface biomass and also the changes in the amount of potassium and calcium due to the management. By evaluating these outcomes we confirmed that the permanent grass areas have a very variable productive and structural potential which holds true also for their chemical compound.
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Hudecová, Jana. „Teorie a aplikace optických spektroskopických metod pro strukturní studie molekul“. Doctoral thesis, 2018. http://www.nusl.cz/ntk/nusl-389127.
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Title: Theory and application of optical spectroscopic methods for structural molecular studies Author: RNDr. Jana Hudecová Department / Institute: Institute of Organic Chemistry and Biochemistry Supervisor of the doctoral thesis: Prof. RNDr. Petr Bouř, DSc. Abstract: In the thesis, methods of the chiroptical spectroscopy (Raman optical activity, electronic and vibrational circular dichroism, circularly polarized luminescence) were utilized to obtain information on structure of chiral molecules. In four main projects, we focused on improving accuracy of quantum-chemical computations used for interpretation of experimental spectra by including anharmonic effects, solvent, molecular flexibility and dynamics. In the first project, the normal mode geometry optimization method was investigated and a suitable frequency limit providing realistic vibrational band broadening was found. Then the ability of harmonic and anharmonic computational approaches to describe the C-H stretching vibrations was explored for three terpene molecules and four spectroscopic methods. In the third project, we estimated the role of dispersion forces and different organic solvents for conformer equilibria and dynamics of cyclic dipeptides containing tryptophan. In the last project, circularly polarized luminiscence spectra, which were...
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POUZAR, František. „Vliv různého hospodaření na produkci, strukturu a chemické složení nadzemní biomasy v povodí Jenínského potoka“. Master's thesis, 2015. http://www.nusl.cz/ntk/nusl-188465.
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Strmeň, Timotej. „Hmotnostní spektrometrie s chemickou ionizací za atmosférického tlaku při nízkých průtocích: konstrukční řešení a využití“. Doctoral thesis, 2020. http://www.nusl.cz/ntk/nusl-436920.
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(EN) The first part of the thesis describes the ionization reactions in the APCI source in the presence (enclosed configuration) and absence (open configuration) of the ion source housing. Commercial APCI source was modified and used in enclosed, as well as open configuration. All other parameters were kept the same (including the source geometry). In the positive mode, the biggest differences were observed for non-polar analytes dissolved in aprotic solvents like toluene, chloroform and carbon disulfide. Protonated species were dominant in the open configuration, while radical cations were mostly present in the enclosed configuration. The excessive protonation in open ion source was caused by the diffusion of water vapor molecules into the ionization region from the atmosphere. Water vapor molecules were also responsible for the formation of an ion [M + 19]+ from alkynes in the open configuration. The fragmentation study confirmed that the ion [M + 19]+ was a 2-methylketone formed by the addition reaction. The formation of such artifacts can pose problems in qualitative analysis. On the other hand, the ion [M + 55]+ was observed in the enclosed ion source as a reaction product of unsaturated compounds with acetonitrile solvent molecules. Its fragmentation can be used for the double bond...
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Ptáčková, Renata. „Aplikační potenciál modifikačních metod (chemická činidla, foto-nanosondy) a hmotnostní spektrometrie pro studium struktury proteinů a jejich vzájemných interakcí“. Doctoral thesis, 2015. http://www.nusl.cz/ntk/nusl-336161.
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A comprehensive understanding of physiological role of proteins requires knowledge of their three-dimensional structure, dynamics and protein-protein interactions. Chemical cross-linking in combination with mass spectrometry represents an alternative approach to standard methods for protein structure elucidation (X-ray crystalography, NMR spectroscopy) and enables characterization of interaction interface within protein complexes in their native states. The presented thesis is mainly focused on novel cross-linking methodology based on the in vivo incorporation of methionine analog with photo-reactive functional group (photo-Met) into the sequence of studied protein (so called protein photo-nanoprobe). Interaction between two molecules of 14-3-3zeta protein was used as a model to test and optimize the protein photo-nanoprobe production. The findings confirmed usefulness of this approach for mapping the protein-protein interactions. The photo-initiated cross-linking was used to detect the heterooligomeric membrane structures of cytochromes P450 2B4 and b5 and the molar ratio of cytochromes within individual complexes was assessed. The chemical cross-linking in combination with mass spectrometry was employed to characterize the interaction of their catalytic domains and two mutual orientations of...
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Ječmen, Tomáš. „Cytochrom P-450: studium struktury a interakcí metodami chemické modifikace, foto-iniciovaného síťování a hmotnostní spektrometrie“. Doctoral thesis, 2015. http://www.nusl.cz/ntk/nusl-334652.
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ABSTRACT Mixed function oxygenase system participates in biosynthesis of endogenous and metabolism of exogenous substances (e.g. drugs or chemical procarcinogens) in an organism. Substrates are biotransformed by terminal oxygenases - cytochromes P450 (P450). Catalytic properties of certain P450s (e.g. studied isoform 2B4) are altered in the presence of a redox partner - cytochrome b5 (cyb5). Both cytochromes are anchored by hydrophobic domains in a lipid membrane of endoplasmic reticulum whereas their catalytic domains are exposed to cytosol. Two zero-length cross-linking approaches were employed to extend present knowledge of P450 2B4 and cyb5 protein structure and protein-protein interactions: (1) interlinking of carboxylate and primary amine groups of amino acids by water soluble 1- ethyl-3-(3-dimethylaminopropyl)carbodiimide (EDC), and (2) photo-initiated cross-linking by photo-labile methionine analog (pMet), which links to any amino acid after activation by UV-irradiation, either in hydrophilic or hydrophobic environment. pMet was incorporated to methionine site(s) of cyb5 during recombinant expression in E. coli, which was carried out in limit medium supplemented with amino acid analog. Optimization of experimental conditions led to ~20-30% substitution of the natural amino acid. Covalent...
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Šmigová, Jana. „Vztah vyšších chromatinových struktur a genové umlčování“. Doctoral thesis, 2012. http://www.nusl.cz/ntk/nusl-305928.
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Semelková, Lucia. „Příprava derivátů pyrazinu jako potenciálních antituberkulotik. (Studium vztahů mezi chemickou strukturou a biologickou aktivitou)“. Doctoral thesis, 2017. http://www.nusl.cz/ntk/nusl-368840.
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Charles University, Faculty of Pharmacy in Hradec Králové Department: Department of Pharmaceutical Chemistry and Pharmaceutical Analysis Candidate: Mgr. Lucia Semelková Supervisor: Prof. PharmDr. Martin Doležal, Ph.D. Consultant: PharmDr. Jan Zitko, Ph.D. Title of Doctoral Thesis: Preparation of Pyrazinamide Derivatives as Potential Antituberculotics (Study of Structure Activity Relationships) This doctoral thesis is focused on search for novel pyrazinamide derivatives with potential antitubercular activity. The theoretical part summarizes issues connected with tuberculosis and its epidemiological situation along with factors (resistance and HIV co- infection) that complicate treatment of tuberculosis. A brief overview of antitubercular drugs used in current therapeutic regimens of tuberculosis is outlined. A single chapter is dedicated to pyrazinamide, which belongs to the first-line antitubercular drugs, and its possible mechanisms of action. The last part is focused on potential enzymatic targets of pyrazinamide derivatives. The practical part describes synthesis and biological evaluation of 112 pyrazinamide derivatives with modifications in amide moiety and position 3 on the pyrazine ring. First two series were derived from N-substituted 3-chloropyrazine-2-carboxamides, the third series...
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Hoffmann, Luise. „Struktur und Biosynthese von Collinolacton aus Streptomyces sp. und Beiträge zum Screening neuer Wirkstoffe“. Doctoral thesis, 2006. http://hdl.handle.net/11858/00-1735-0000-0006-AEA6-0.
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Šedivý, Lukáš. „Difúze přirozených defektů a příměsí v CdTe/CdZnTe“. Master's thesis, 2012. http://www.nusl.cz/ntk/nusl-305137.
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Title: Diffusion of native defects and impurities in CdTe/CdZnTe. Author: Lukáš Šedivý Author's e-mail address: luky.sedivy@seznam.cz Department: Institute of Physics of Charles University Supervisor: Doc. Ing. Eduard Belas, CSc. Supervisor's e-mail address: belas@karlov.mff.cuni.cz Abstract: In this thesis, the influence of structural defects on the electrical and de- tection characteristics of CdTe material was investigated. The performed research fo- cused on the reduction of structural defects in the material by annealing in Cd or Te vapor, while preserving acceptable features for X-ray and γ-ray detection. The mate- rial was characterized by measurement of the electrical resistivity and concentration and mobility of free carriers. Tellurium and cadmium inclusions were studied using infrared microscope. The static and dynamic properties of defect structures at high temperatures and de- fined Cd pressures was investigated, as well, and chemical diffusion coeficients describing the dynamic properties of these defects were experimentally determined. Keywords: monocrystal CdTe, structural defects in semiconductors, annealing in Cd or Te, chemical diffusion coefficient, γ-ray detectors. 1
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Zeman, Jakub. „Vazba eIF3 v komplexu s eIF5 a eIF1 na ribosomální podjednotku 40S je doprovázena dramatickými strukturními změnami“. Doctoral thesis, 2019. http://www.nusl.cz/ntk/nusl-405667.
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In eukaryotic translation, eukaryotic initiation factors (eIFs) are at least as important as the ribosome itself. Some of these factors play different roles throughout the entire process to ensure proper assembly of the preinitiation complex on mRNA, accurate selection of the initiation codon, errorless production of the encoded polypeptide and its proper termination. Perhaps, the most important factor integrating signals from others and coordinating their functions on the ribosome is eIF3. In Saccharomyces cerevisiae, eIF3 is formed by five subunits. All these subunits contain structural motifs responsible for contact with ribosomal proteins and RNAs. In addition to these highly structured parts, the rest of eIF3 is unstructured and very flexible. Therefore, despite the recent progress thanks to the use of a cryo-electron microscopy, a precise structure and position of eIF3 on the 40S ribosomal subunit are still not known. Also, the presence of eIF3 on 80S during early elongation and its role in reinitiation and readthrough are not fully understood. In order to crack mysteries of yeast eIF3, we used x-ray crystallography, chemical cross- linking coupled to mass spectrometry, and various biochemical and genetic assays. We demonstrated that eIF3 is very compactly packed when free in solution. This...