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Lattice energies of molecular solids
Hofierka, Jaroslav ; Klimeš, Jiří (advisor) ; Bludský, Ota (referee)
Molecular solids are important materials with many applications in various fields of science and industry. They are often characterized by a rich phase diagram and the ability to adopt multiple crystal structures (polymorphism). To describe small energy differences between various phases or polymorphs, accurate quantum mechanical methods are needed. In this thesis, lattice energies of methane, methanol, ammonia, and carbon dioxide are calculated using two different approaches, namely, the fragment approach and the periodic boundary conditions (PBC) approach. These two schemes have different requirements in terms of compute cost and human time needed to obtain precise results. In the fragment scheme, the Hartree-Fock, MP2, and CCSD(T) quantum mechanical methods are employed. In the PBC scheme, the Hartree- Fock and MP2 lattice energies are calculated. For all four systems, which differ in the nature of prevalent intermolecular interactions, a very good agreement in the range of 0.1 - 0.6 kJ/mol was found between both approaches at the MP2 level.
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Research of gold catalyzed reactions
Jašíková, Lucie ; Roithová, Jana (advisor) ; Polášek, Miroslav (referee) ; Starý, Ivo (referee)
The main focus of the current dissertation thesis is research of gold catalyzed reactions. I was using mass spectrometry as the primary research technique. I complemented the results with infrared multiphoton dissociation spectroscopy, nuclear magnetic resonance spectroscopy and quantum chemical calculations. I have investigated the interaction of the gold(I) cation with unsaturated hydrocarbons in the first part of my thesis. Secondly, I have studied gold(I) or silver(I) affinity to gold acetylides. In the last part, I have investigated the reaction mechanism of a gold mediated addition of methanol to alkynes. I found out that the gold(I) cation interacts stronger with gold acetylides than with nonactivated triple CC bonds. I showed that the complexes containing two gold atoms represent the key intermediates in the mechanism of addition of methanol to alkynes and that the ligand on the gold catalyst plays a fundamental role in the determination of the mechanism. Powered by TCPDF (www.tcpdf.org)
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