Home > Search Results: keywords:"QM simulace"
Search:
 
Search Tips :: Simple Search
Search collections:
Sort by: Display results: Output format:
National Repository of Grey Literature 1 records found  Search took 0.01 seconds. 
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...
Detailed record

Interested in being notified about new results for this query?
Subscribe to the RSS feed.
Digital Repository :: Search :: Submit :: Personalize :: Help
Powered by Invenio v1.1.2
Maintained by admin.invenio@techlib.cz
This site is also available in the following languages:
Česky  English