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Study of valence band structure of transition metals and alloys by ARUPS method
Pira, Peter ; Matolín, Vladimír (advisor) ; Libra, Jiří (referee)
Heterogeneous catalysis is one of many interesting part of physics, witch surface science study. Knowing of importance of processes in catalytic reaction should predict properties of new bimetallic systems. The main task of this diploma thesis was the study of valence band of transition metals. In this diploma thesis we studied bimetallic system of palladium and tin by ARUPS. We also used methods XPS, XPD and LEED, which are classical applications in surface physics.
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USE OF COUPLING REACTIONS IN THE SYNTHESIS OF POTENTIALLY BIOLOGICALLY ACTIVE COMPOUNDS
Hessler, Filip ; Kotora, Martin (advisor) ; Pour, Milan (referee)
This work consists of three parts, each dealing with the synthesis of different biologically active compound, using reactions mediated by transition metals. 1. Ferrocene conjugates with various types of natural or biologically active compounds have been studied intensively for their new interesting properties compared to the model compounds. It was decided to synthesize a new steroid containing ferrocene - ferrocenestrone, planned with regard to its possible activity against breast cancer cells. Although several conjugates of steroids with ferrocene have been prepared, the cyclopentadienyl ring has not been the integral part of the steroid skeleton in any of them. Ferrocenestrone, an analog of estrone, however contains ferrocene in place of the aromatic A-ring. The approach to the ferrocene-steroid framework construction was based on transition metal mediated reactions starting from a suitably substituted chiral ferrocene. The methods used were: zirconocene-mediated oxidative additions with successive alkylation sequences, palladium- catalyzed cross-coupling reactions, ruthenium-catalyzed skeletal rearrangements (enyne metathesis), palladium and iridium catalyzed hydrogenations etc. Also selective oxidation and subsequent borane reduction was used for the final change of skeletal configuration....
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Use of transition metal catalyzed reactions in synthesis of biologic active compouds
Novák, Petr ; Kotora, Martin (advisor) ; Veselý, Jan (referee) ; Čermák, Jan (referee) ; Pour, Milan (referee)
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The theoretical exploration of the interactions of dirhodium complexes.
Kovaľ, Tomáš ; Burda, Jaroslav (advisor) ; Záliš, Stanislav (referee)
This work focuses on the study of interactions of the Diaqua-tetrakis(-acetylato)dirhodium(II,II) complex. This complex belongs to compounds of transition metals, which show activity in anticancer treatment. In this work, the interactions of this complex with ammonia and guanine are studied. The interactions with ammonia are represented by a replacement reaction of oxygen from acetyl ligand or aqua ligand. Another reaction is the replacement of water bonded to rhodium by guanine. Guanine can form a bond to rhodium with oxygen O6 or nitrogen N7. Optimization of the structures are made at the DFT level with 6-31G* basis set. For reactions with ammonia transition states were found. NPA charge analyses, thermodynamical and kinetical analyses were performed. All these analyses were done at the DFT level with aug-cc-pvdz basis set. To describe the electronic structure of rhodium atoms pseudopotentials and pseudobasis were used. All calculations were modeled in gas phase.
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Lithium ion batteries
Sedlaříková, M. ; Vondrák, Jiří ; Nečesal, P. ; Rozsívalová, Z.
Lithium ion batteries are the most promising accumulators from the viewpoint of specific energy. Their both electrodes are of intercalation type. Thus, their charge-discharge process is not accompanied by any change of electrolyte. Graphite is used as the material of negative electrodes while the positive electrodes are made from transition metal oxides such as manganese MnO2-x.
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