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Endohedral fullerenes: From exotic chemical bonding to molecular electronics
Jaroš, Adam ; Straka, Michal (advisor) ; Uhlík, Filip (referee) ; Patzschke, Michael (referee)
This work focuses on the theoretical study of the physical and chemical properties of endohedral fullerenes, which can be used either to study exotic chemical bond- ing or as components in molecular electronics. Part of this work is focused on the study of interactions of simple molecules enclosed in a fullerene cage, such as H2O, HF, NH3, or their dimers, and the observation of the so-called charge-shift bonding. We have also investigated the bonding interactions between actinide atoms in fullerenes and described general trends associated with this bonding. In the course of studying actinide endohedral systems, we have proposed and cali- brated a methodological approach to investigate the actinide-actinide bonding, applicable in future research. The acquired knowledge about the interactions in endohedral fullerenes al- lowed us to design molecular components usable in so-called non-von Neumann architectures. First, we published a proof-of-concept study on diatomic MX molecules (M = hydrogen or metal, X = halogen or chalcogen) enclosed in a C70 cage. The molecule enclosed inside the cage can be rotated by an external electric field; thus the whole system acts as a switch. We found that the conductivity of the system depends on the rotational state of the molecule enclosed within the system, and the...
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The synthesis of functionalised electron donors and acceptors and the study of their interaction
Rejchrtová, Blanka ; Starý, Ivo (advisor) ; Betík, Robert (referee)
This work is focused on the stepwise preparation of model dimer, containing tetrathiafulvalene as electron donor unit. Main method used in the synthesis was Sonogashira coupling. Theoretical part deals with current state of research in the field of nanoscience and nanotechnology and molecular electronics. It is focused on noncovalent interactions, especially of the electron donor - electron acceptor (CT complexes). Properties of tetrathiafulvalene and its derivatives are described in detail as well as mechanism of Sonogashira coupling. In the part devoted to the results and discussion is described preparation of monomeric precursor from known TTF alcohol and new iodobenzylbromide with protected acetylene function. Stepwise synthesis utilizing Sonogashira coupling leads to the preparation of model dimer in moderate yield. All new compounds were characterized by spectral methods (NMR, MS, FTIR) and by elemental analysis, eventually HR-MS.
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The synthesis of functionalised electron donors and acceptors and the study of their interaction
Rejchrtová, Blanka ; Betík, Robert (referee) ; Starý, Ivo (advisor)
This work is focused on the stepwise preparation of model dimer, containing tetrathiafulvalene as electron donor unit. Main method used in the synthesis was Sonogashira coupling. Theoretical part deals with current state of research in the field of nanoscience and nanotechnology and molecular electronics. It is focused on noncovalent interactions, especially of the electron donor - electron acceptor (CT complexes). Properties of tetrathiafulvalene and its derivatives are described in detail as well as mechanism of Sonogashira coupling. In the part devoted to the results and discussion is described preparation of monomeric precursor from known TTF alcohol and new iodobenzylbromide with protected acetylene function. Stepwise synthesis utilizing Sonogashira coupling leads to the preparation of model dimer in moderate yield. All new compounds were characterized by spectral methods (NMR, MS, FTIR) and by elemental analysis, eventually HR-MS.
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