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Molecular modelling - Structure and Properties of carbene-based catalyst
Kulovaná, Eva ; Zmrzlý, Martin (oponent) ; Richtera, Lukáš (vedoucí práce)
Molecular modelling enables to predict behaviour of the new compounds and helps to interpret experimental data. The objective of our study was the prediction of selected properties of polymerization catalysts based on carbenes, the prediction of their structures and spectral characteristics. To confirm the behaviour of carbenes and their precursors based on chlorides selected characteristics of a molecule were studied. The visualization of selected molecular orbitals and electrostatic potential-mapped electron density surface was made. Subsequently, bond distances and bond angles of selected imidazole and imidazoline compounds and from them prepared “free” carbenes were obtained by using computer programs. Data of structural similar compounds, which have been already characterized, were obtained from CCDC (Cambridge Crystallographic Data Centre) and were compared with our calculated data. Infrared (IR) and Raman spectra of the imidazole salt and the infrared spectrum of the appropriate carbene were measured. The spectra measured were compared with predicted spectra.
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Molecular modelling - Structure and Properties of carbene-based catalyst
Kulovaná, Eva ; Hermanová, Soňa (oponent) ; Richtera, Lukáš (vedoucí práce)
By using molecular modelling it is possible to predict the behaviour of new compounds and to help interpreting of the experimental data. The objective of the thesis was the prediction of selected properties of polymerization catalysts based on carbenes, the prediction of their structures and spectral characteristics and the study of the mechanism of the ring-opening polymerization of lactide. To confirm the behaviour of carbenes and their precursors based on chlorides selected characteristics of a molecule were studied. The calculation of selected molecular orbitals and electrostatic potential maps was made. Subsequently, bond distances and bond angles of selected imidazole and imidazoline compounds, “free” carbenes and their possible hydrolysis products were obtained by using computer programs. Data of structural similar compounds, which have already been characterized, were obtained from CCDC (Cambridge Crystallographic Data Centre) and were compared with the calculated data. Infrared and Raman spectra of the imidazole salt and the infrared spectrum of the appropriate carbene were measured. The measured spectra were compared with the predicted ones. For the better spectra interpretation the spectra of possible hydrolysis products were calculated. Subsequently, the mechanism of the ring-opening polymerization of lactide was investigated. Based on calculated energies of stationary points the novel mechanism of polymerization was suggested.
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Termochemické vlastnosti lineárních polynitraminů
Teplá, Romana ; Pekař, Miloslav (oponent) ; Friedl, Zdeněk (vedoucí práce)
Práce je zaměřena na získání termochemických vlastností lineárních polynitraminů pro předpověď jejich detonačních vlastností. Základními termochemickými veličinami jsou slučovací entalpie ?f H° (298,g) v plynné a zejména pevné fázi. Hodnoty slučovacích entalpií v plynné fázi byly na teoretické úrovni získány pomocí jak kvantově chemických DFT výpočtů za užití isodesmických reakcí, tak přímých termochemických Gaussian-G postupů. Přepočet na slučovací entalpie v pevné fázi ?f H° (298,s) byl proveden pomocí sublimačních entalpií ?s H° (298,g) , získaných na empirické úrovni. Získané výsledky byly navzájem porovnány a korelovány se strukturou lineárních polynitraminů.
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Molecular modelling - Structure and Properties of carbene-based catalyst
Kulovaná, Eva ; Hermanová, Soňa (oponent) ; Richtera, Lukáš (vedoucí práce)
By using molecular modelling it is possible to predict the behaviour of new compounds and to help interpreting of the experimental data. The objective of the thesis was the prediction of selected properties of polymerization catalysts based on carbenes, the prediction of their structures and spectral characteristics and the study of the mechanism of the ring-opening polymerization of lactide. To confirm the behaviour of carbenes and their precursors based on chlorides selected characteristics of a molecule were studied. The calculation of selected molecular orbitals and electrostatic potential maps was made. Subsequently, bond distances and bond angles of selected imidazole and imidazoline compounds, “free” carbenes and their possible hydrolysis products were obtained by using computer programs. Data of structural similar compounds, which have already been characterized, were obtained from CCDC (Cambridge Crystallographic Data Centre) and were compared with the calculated data. Infrared and Raman spectra of the imidazole salt and the infrared spectrum of the appropriate carbene were measured. The measured spectra were compared with the predicted ones. For the better spectra interpretation the spectra of possible hydrolysis products were calculated. Subsequently, the mechanism of the ring-opening polymerization of lactide was investigated. Based on calculated energies of stationary points the novel mechanism of polymerization was suggested.
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Termochemické vlastnosti lineárních polynitraminů
Teplá, Romana ; Pekař, Miloslav (oponent) ; Friedl, Zdeněk (vedoucí práce)
Práce je zaměřena na získání termochemických vlastností lineárních polynitraminů pro předpověď jejich detonačních vlastností. Základními termochemickými veličinami jsou slučovací entalpie ?f H° (298,g) v plynné a zejména pevné fázi. Hodnoty slučovacích entalpií v plynné fázi byly na teoretické úrovni získány pomocí jak kvantově chemických DFT výpočtů za užití isodesmických reakcí, tak přímých termochemických Gaussian-G postupů. Přepočet na slučovací entalpie v pevné fázi ?f H° (298,s) byl proveden pomocí sublimačních entalpií ?s H° (298,g) , získaných na empirické úrovni. Získané výsledky byly navzájem porovnány a korelovány se strukturou lineárních polynitraminů.
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Molecular modelling - Structure and Properties of carbene-based catalyst
Kulovaná, Eva ; Zmrzlý, Martin (oponent) ; Richtera, Lukáš (vedoucí práce)
Molecular modelling enables to predict behaviour of the new compounds and helps to interpret experimental data. The objective of our study was the prediction of selected properties of polymerization catalysts based on carbenes, the prediction of their structures and spectral characteristics. To confirm the behaviour of carbenes and their precursors based on chlorides selected characteristics of a molecule were studied. The visualization of selected molecular orbitals and electrostatic potential-mapped electron density surface was made. Subsequently, bond distances and bond angles of selected imidazole and imidazoline compounds and from them prepared “free” carbenes were obtained by using computer programs. Data of structural similar compounds, which have been already characterized, were obtained from CCDC (Cambridge Crystallographic Data Centre) and were compared with our calculated data. Infrared (IR) and Raman spectra of the imidazole salt and the infrared spectrum of the appropriate carbene were measured. The spectra measured were compared with predicted spectra.
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