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	Preparation and characterization of novel molecular materials for nonlinear optics Mathauserová, Jana ; Němec, Ivan (advisor) ; Nižňanský, Daniel (referee) The main issue of this bachelor thesis is the investigation of salts and cocrystals of biuret and 2-aminopyrimidine in consideration of their usage in the field of nonlinear optics. The first attempt of this thesis was preparation of compounds combining biuret with organic or inorganic acids, urea and biguanide. The second part is focused on the searching of new salts of 2-aminopyrimidine and on further characterisation of its formerly prepared compounds. The methods employed to investigate the prepared materials include vibrational spectroscopy and X-ray diffraction analysis. The theoretical quantum mechanical calculations were used to predict the nonlinear optical properties of selected molecules and also for the interpretation of the recorded vibrational spectra. Measurements of second harmonic generation efficiency of selected powder samples were performed. Detailed record
	Nové molekulární materiály pro nelineární optiku - příprava a detailní charakterizace Mathauserová, Jana ; Němec, Ivan (advisor) ; Gyepes, Róbert (referee) In this thesis both an experimental and computational study of selected prospective materials for nonlinear optics is presented. The main focus was put on 2-aminopyrimidinium hydrogen- phosphite (AMPPO3), a salt with high SHG efficiency and Type I. phase matching properties. AMPPO3 had been studied by our research group and its favourable qualities such as easy preparation, colourlessness, great water solubility and good crystallinity motivated further in- terest and the attempts for the growth of bulk single crystals from thermostated aqueous solu- tions as presented here. The products are meant to be probed by laser in a specific direction to determine the maximum SHG efficiency, so far the polarized microscopy study revealing the extreme dispersion effects is provided. AMPPO3 is an example of H-bond stabilized framework with both organic and inorganic building blocks. The computational study was led as to understand the structure which is typical for one of the classes of compounds exhibiting nonlinear optical properties. DFT implemented in parallel CP2K was used and for the comparison three other optically active materials of sim- ilar composition were studied - urea, guanylurea hydrogenphosphite and 2-aminopyrimidine- boric acid 3/2 cocrystal. After the constrained geometry optimization and cell... Detailed record
	Preparation and characterization of novel molecular materials for nonlinear optics Mathauserová, Jana ; Němec, Ivan (advisor) ; Nižňanský, Daniel (referee) The main issue of this bachelor thesis is the investigation of salts and cocrystals of biuret and 2-aminopyrimidine in consideration of their usage in the field of nonlinear optics. The first attempt of this thesis was preparation of compounds combining biuret with organic or inorganic acids, urea and biguanide. The second part is focused on the searching of new salts of 2-aminopyrimidine and on further characterisation of its formerly prepared compounds. The methods employed to investigate the prepared materials include vibrational spectroscopy and X-ray diffraction analysis. The theoretical quantum mechanical calculations were used to predict the nonlinear optical properties of selected molecules and also for the interpretation of the recorded vibrational spectra. Measurements of second harmonic generation efficiency of selected powder samples were performed. Detailed record

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