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Novel materials for NLO applications based on guanidine derivatives - crystal engineering and detailed characterisation
Kohúteková, Soňa ; Němec, Ivan (advisor) ; Kalbáč, Martin (referee) ; Vlčková, Blanka (referee)
Title: Novel materials for NLO applications based on guanidine derivatives - crystal engineering and detailed characterisation Author: Mgr. Soňa Kohúteková Department: Department of Inorganic Chemistry Supervisor: prof. RNDr. Ivan Němec, Ph.D. Abstract: This doctoral thesis is focused on the preparation and characterisation of new compounds for potential application in nonlinear optics (NLO). Four molecules containing guanidine fragment were chosen as the carriers of NLO properties - aminoguanidine, diaminoguanidine, N-guanidine-formamide and 1H-pyrazole-carboxamidine, according to the promising preliminary results of hyperpolarizability values obtained by quantum-chemical calculations. Experimental work was divided into two main directions of preparation of new crystalline materials - preparation of perovskite metal-organic frameworks (MOFs) and molecular crystals. In the first group of studied materials, target molecules were expected to occupy cavities of frameworks built by formate anions coordinated to metal cations. In the second group, in the molecular crystals, carriers of NLO properties were co-crystallised with selected inorganic anions to prevent the formation of centrosymmetric dimers and to influence the desired crystal packing. Prepared materials were characterised mainly by the means of...
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Salts of 2-aminoethanol and ferrocene-based acids
Zábranský, Martin ; Štěpnička, Petr (advisor) ; Němec, Ivan (referee)
Combination of the compact but sterically flexible ferrocene scaffold with intermolecular binding potential and conformational variability of (2-hydroxyethyl)ammonium structural motif was utilised in the construction of solid crystalline materials. Crystallisation in systems containing ferrocenecarboxylic, 2-ferrocenylacetic, 3-ferrocenylpropionic, 3-ferrocenyl- acrylic, 3-ferrocenylacrylic, 3-ferrocenylpropiolic, ferrocene-1,1'-dicarboxylic or ferrocene- sulfonic acid with 2-aminoethanol afforded crystals of the corresponding salts. The resulting crystalline products were characterised with the usual methods (proton nuclear magnetic resonance, infrared spectroscopy, elemental analysis) and their crystal structures were determined by means of single-crystal X-ray diffraction analysis. The crystal structures of the salts mentioned above usually contain rather complicated two dimensional networks of charge-assisted hydrogen bonds. With the aim of studying potentially more simple hydrogen-bonded structures, additional crystallisation experiments were conducted in systems of ferrocenecarboxylic acid and 2-(methylamino)ethanol or 2-(dimethylamino)ethanol. These experiments yielded simple salt of the former amine and adducts of salts of both bases with ferrocenecarboxylic acid in the ratio of 1:1. The...
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Novel prospective materials for nonlinear optics
Votrubcová, Iveta ; Němec, Ivan (advisor) ; Nižňanský, Daniel (referee)
This bachelor thesis is focused on the preparation of novel materials for nonlinear optics and includes studies of twenty-eight crystallization systems, which provide twelve crystalline compounds - salts of 2-aminopyrimidine and 2,4,6-triaminopyrimidine with inorganic oxo-acids (nitric, perchloric, sulfuric, phosphoric, phosphorous). Studied materials have been identified and defined by a vibrational spectroscopy and X-ray structure analysis. From the prepared materials only aminopyrimidinium (1+) hydrogen phospite fulfils the symmetry conditions for the second harmonic generation. Efficiency of the second harmonic generation was afterwards defined for the powdered sample relatively to the KDP and urea standards.
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Salts of 2-aminoethanol and ferrocene-based acids
Zábranský, Martin ; Štěpnička, Petr (advisor) ; Němec, Ivan (referee)
Combination of the compact but sterically flexible ferrocene scaffold with intermolecular binding potential and conformational variability of (2-hydroxyethyl)ammonium structural motif was utilised in the construction of solid crystalline materials. Crystallisation in systems containing ferrocenecarboxylic, 2-ferrocenylacetic, 3-ferrocenylpropionic, 3-ferrocenyl- acrylic, 3-ferrocenylacrylic, 3-ferrocenylpropiolic, ferrocene-1,1'-dicarboxylic or ferrocene- sulfonic acid with 2-aminoethanol afforded crystals of the corresponding salts. The resulting crystalline products were characterised with the usual methods (proton nuclear magnetic resonance, infrared spectroscopy, elemental analysis) and their crystal structures were determined by means of single-crystal X-ray diffraction analysis. The crystal structures of the salts mentioned above usually contain rather complicated two dimensional networks of charge-assisted hydrogen bonds. With the aim of studying potentially more simple hydrogen-bonded structures, additional crystallisation experiments were conducted in systems of ferrocenecarboxylic acid and 2-(methylamino)ethanol or 2-(dimethylamino)ethanol. These experiments yielded simple salt of the former amine and adducts of salts of both bases with ferrocenecarboxylic acid in the ratio of 1:1. The...
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Novel prospective materials for nonlinear optics
Votrubcová, Iveta ; Nižňanský, Daniel (referee) ; Němec, Ivan (advisor)
This bachelor thesis is focused on the preparation of novel materials for nonlinear optics and includes studies of twenty-eight crystallization systems, which provide twelve crystalline compounds - salts of 2-aminopyrimidine and 2,4,6-triaminopyrimidine with inorganic oxo-acids (nitric, perchloric, sulfuric, phosphoric, phosphorous). Studied materials have been identified and defined by a vibrational spectroscopy and X-ray structure analysis. From the prepared materials only aminopyrimidinium (1+) hydrogen phospite fulfils the symmetry conditions for the second harmonic generation. Efficiency of the second harmonic generation was afterwards defined for the powdered sample relatively to the KDP and urea standards.
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