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Molecular modelling - Structure and Properties of carbene-based catalyst
Kulovaná, Eva ; Zmrzlý, Martin (referee) ; Richtera, Lukáš (advisor)
Molekulové modelování umožňuje předpovídat chování nových látek a napomáhá při jinak obtížné interpretaci experimentálních dat. Záměrem našeho studia byla predikce vybraných vlastností polymeračních katalyzátorů na bázi karbenů, predikce jejich struktur a spektrálních charakteristik. K ověření chování karbenů a jejich prekurzorů ve formě chloridů byly studovány vybrané charakteristiky molekuly. Byla provedena vizualizace vybraných molekulových orbitalů a map elektrostatických potenciálů a elektronových hustot. Následně pomocí počítačových programů byly získány teoretické vazebné délky a úhly vybraných imidazolových a imidazolinových sloučenin a z nich připravených karbenů. Data strukturně podobných, již charakterizovaných sloučenin, byla získána z CCDC (Cambridge Crystallographic Data Centre) a následně konfrontována s námi vypočítanými daty. Byla změřena infračervená (IČ) a Ramanova spektra imidazolové soli a IČ spektrum příslušného karbenu. Tato spektra byla konfrontována s napredikovanými.
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Physical-chemical property characterisation of thin reflective layers on silicon substrates
Rozsívalová, Zdeňka ; Studýnka, Jan (referee) ; Krčma, František (advisor)
This thesis deals with surface analysis and characterization of optical features of thin films created by hexamethyldisiloxane (HMDSO) plasma polymerization on silicon wafers. The RF plasma industrial deposition equipment was used for the thin layers formation. These thin films serve as protective coatings on the reflective layer in the car light or solar panels. Theoretic part gives basic information about plasma, its occurrence, features, diagnostics and applications. Thin layers, their production and characterization are discussed here, too. Theoretic description of monomer material (including the group of other organosilicones) is also presented here. The FTIR spectroscopy and elipsometry are mentioned as the main methods for thin films characterisation. Because material during its practical use degrades due to external conditions, the influence of them on the thin layer properties is studied using the accelerated aging of created films. Industrial deposition chamber AluMet 1800V made by Leybold Optics, Ltd. installed in Zlin Precision company was used for the thin films production. Thin films were created under different conditions that were selelected near to the real conditions used in technology. Various applied powers (2-5 kW) were used for the deposition under different monomer flows. Further, the influence of oxygen addition on the created film properties was investigated. The deposition process was monitored by optical emission spectroscopy. The spectrometer Jobin Yvon Triax 320 with CCD detector was used. The selected part from every samples set was exposed by UV radiation (48 hours at radiation density of 0.68 W/m2 at 340 nm) to simulate the probable conditions during the layers real use. The surface properties were investigated by measurement of reflected light spectral intensity in the visible range at different angles. The angle between incident and reflected beam was varied in the interval of 40 - 150° with 10° step. The influence of sample preparation conditions as well as their aging effect was studied at the selected angles. Spectral reflectance doesn´t depend significantly on applied discharge power and oxygen addition. The significant shift of reflectance into the red part of spectrum was observed at UV exposed samples more or less independently on the applied discharge power of monomer flow rate. Addition of oxygen during the deposition suppresses this effec significantly. Characterization of thin layer structure was done by FTIR spectroscopy. No significant changes were observed in the structure at different discharge powers of monomer flow rates except total absorption intensities that are proportional to the layr thickness. The oxygen addition, of course, changes the structure significantly. These results are only preliminary because the layers were very thin (deposition conditions were near to the common process standard) and thus the signal/noise ratio was relatively low.
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Study of active centers in zeolite catalysts for cascade Prins-Friedel-Crafts reaction
Golis, Petr ; Shamzhy, Mariya (advisor) ; Pinkas, Jiří (referee)
Conventional zeolites are important shape-selective heterogeneous acid catalysts due to the presence of acid sites accessible through uniform micropores. Recently designed hierarchical zeolites with combined micro-mesoporosity also contain acid sites on the external surface or in mesopores. These highly accessible acid sites are promising active centres for the transformation of bulky molecules, which cannot pass through the micropore openings of conventional zeolites. An example of a reaction that can benefit from the use of zeolites is the one-pot cascade Prins-Friedel-Crafts (PFC) reaction of an aldehyde, homoallylic alcohol, and aromatic compound, which yields valuable heterocyclic compounds containing 4- aryltetrahydropyran moieties. In this work, the acidic characteristics of a series of hierarchical aluminium- and gallium- containing MFI and MWW zeolites were evaluated by FTIR-monitored thermodesorption of probe molecules and further related to the catalytic properties of zeolites in the PFC reaction of butyraldehyde, 3-buten-1-ol, and anisole. The nature, strength, and total concentration of acid sites in the catalysts were evaluated using thermodesorption of pyridine (kinetic diameter 0.54 nm), while the characteristics of the external surface Brønsted acid sites were probed using...
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Physical-chemical property characterisation of thin reflective layers on silicon substrates
Rozsívalová, Zdeňka ; Studýnka, Jan (referee) ; Krčma, František (advisor)
This thesis deals with surface analysis and characterization of optical features of thin films created by hexamethyldisiloxane (HMDSO) plasma polymerization on silicon wafers. The RF plasma industrial deposition equipment was used for the thin layers formation. These thin films serve as protective coatings on the reflective layer in the car light or solar panels. Theoretic part gives basic information about plasma, its occurrence, features, diagnostics and applications. Thin layers, their production and characterization are discussed here, too. Theoretic description of monomer material (including the group of other organosilicones) is also presented here. The FTIR spectroscopy and elipsometry are mentioned as the main methods for thin films characterisation. Because material during its practical use degrades due to external conditions, the influence of them on the thin layer properties is studied using the accelerated aging of created films. Industrial deposition chamber AluMet 1800V made by Leybold Optics, Ltd. installed in Zlin Precision company was used for the thin films production. Thin films were created under different conditions that were selelected near to the real conditions used in technology. Various applied powers (2-5 kW) were used for the deposition under different monomer flows. Further, the influence of oxygen addition on the created film properties was investigated. The deposition process was monitored by optical emission spectroscopy. The spectrometer Jobin Yvon Triax 320 with CCD detector was used. The selected part from every samples set was exposed by UV radiation (48 hours at radiation density of 0.68 W/m2 at 340 nm) to simulate the probable conditions during the layers real use. The surface properties were investigated by measurement of reflected light spectral intensity in the visible range at different angles. The angle between incident and reflected beam was varied in the interval of 40 - 150° with 10° step. The influence of sample preparation conditions as well as their aging effect was studied at the selected angles. Spectral reflectance doesn´t depend significantly on applied discharge power and oxygen addition. The significant shift of reflectance into the red part of spectrum was observed at UV exposed samples more or less independently on the applied discharge power of monomer flow rate. Addition of oxygen during the deposition suppresses this effec significantly. Characterization of thin layer structure was done by FTIR spectroscopy. No significant changes were observed in the structure at different discharge powers of monomer flow rates except total absorption intensities that are proportional to the layr thickness. The oxygen addition, of course, changes the structure significantly. These results are only preliminary because the layers were very thin (deposition conditions were near to the common process standard) and thus the signal/noise ratio was relatively low.
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Molecular modelling - Structure and Properties of Lanthanocenes
Šik, Václav ; Zmrzlý, Martin (referee) ; Richtera, Lukáš (advisor)
Molecular modeling allows predicting the behavior of new materials and assist in the otherwise difficult to interpret experimental data. Visualization was made of selected molecular orbitals and maps of electrostatic potentials and electron densities. Subsequently, using computer programs were from the theoretical bond lengths and angles. From these data we can infer structure prediction and subsequent drawing behavior of molecules and their use in polymer synthesis. With catalysis lanthanodicen complexes may arise biodegradable substance that could have applications in biomedicine. Data structurally similar, already characterized compounds, was obtained from CCDC (Cambridge Crystallographic Data Centre) and then confronted us with the calculated data.
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Molecular modelling - Structure and Properties of carbene-based catalyst
Kulovaná, Eva ; Zmrzlý, Martin (referee) ; Richtera, Lukáš (advisor)
Molekulové modelování umožňuje předpovídat chování nových látek a napomáhá při jinak obtížné interpretaci experimentálních dat. Záměrem našeho studia byla predikce vybraných vlastností polymeračních katalyzátorů na bázi karbenů, predikce jejich struktur a spektrálních charakteristik. K ověření chování karbenů a jejich prekurzorů ve formě chloridů byly studovány vybrané charakteristiky molekuly. Byla provedena vizualizace vybraných molekulových orbitalů a map elektrostatických potenciálů a elektronových hustot. Následně pomocí počítačových programů byly získány teoretické vazebné délky a úhly vybraných imidazolových a imidazolinových sloučenin a z nich připravených karbenů. Data strukturně podobných, již charakterizovaných sloučenin, byla získána z CCDC (Cambridge Crystallographic Data Centre) a následně konfrontována s námi vypočítanými daty. Byla změřena infračervená (IČ) a Ramanova spektra imidazolové soli a IČ spektrum příslušného karbenu. Tato spektra byla konfrontována s napredikovanými.
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