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Vibrational optical activity of 3-aminoquinuclidine
Jílek, Štěpán ; Profant, Václav (advisor) ; Kaminský, Jakub (referee)
1 The bachelor thesis deals with the study of the chiral molecule 3-aminoquinuclidine (AQN), which is an important pharmacophore. The derivates of this molecule form a basis for several biologically important molecules and drugs: serotonin receptors activity modulators, agents displaying neuronal activity and medicaments supressing side effects of chemotherapy administration (antiemetics). AQN is a chiral molecule and information on its absolute configuration and enantiomeric purity is crucial to the use of AQN in drug synthesis. AQN contains both primary and tertiary amine group and depending on pH value it can be found in three differently charged forms. This thesis presents characterization of AQN utilizing methods of vibrational spectroscopy - infrared absorption and Raman scattering, together with their variants - vibrational circular dichroism (VCD) and Raman optical activity (ROA), all these in combination with quantum chemical simulations. The attention was paid to a choice of the suitable solvents and settings of experimental conditions. Based on pH dependent Raman spectral series we determined pKA dissociation constants associated with transitions between AQN's protonated states, which were further characterized by ROA and VCD. The properties of AQN in various phases (aqueous solution, crystalline...
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Vibrational optical activity of biomolecules
Ješko, Eduard ; Baumruk, Vladimír (advisor) ; Kaminský, Jakub (referee)
The thesis aims at the study of conformation of a dimethyl tartrate molecule using the methods of vibrational optical activity (VOA), namely vibrational circular dichroism (VCD) and Raman optical activity (ROA). Based on the theoretical background of both VOA methods and current state of research of the studied molecule there was a sample of dimethyl tartrate dissolved in different solvents and its properties were measured using VCD and ROA spectrometers. In addition to the experiment, ab initio calculations were carried out in order to compare calculated and experimental spectra. Based on the comparison, the possible conformations present in water solution of the studied molecule are described in detail.
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Izotopicky značené peptidy poskytující rozlišená strukturní data pomocí infračervených specter. Strukturní limity optické spektroskopie
Keiderling, T. A. ; Huang, R. ; Kubelka, J. ; Bouř, Petr ; Setnička, V. ; Hammer, R. P. ; Etienne, M. A. ; Silva, R. A. G. D. ; Decatur, S. M.
Isotopic labeling, here exemplified by 13C substitution on the amide C=O group, can allow site-specific determination of peptide conformation with IR. Examples of helix and sheet (beta-hairpin) structures are reviewed.
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