Original title: Teoretické studium Friedlanderovy reakce katalyzované materiálem CuBTC
Translated title: Theoretical Investigation of Friedlander Reaction catalyzed by CuBTC
Authors: Položij, Miroslav ; Nachtigall, Petr (advisor) ; Čejka, Jiří (referee)
Document type: Bachelor's theses
Year: 2011
Language: cze
Abstract: [cze] [eng]
Tato práce se věnuje teoretickému studiu mechanismů nekatalyzované a katalyzované Friedländerovy reakce. Hlavním cílem bylo nalézt průběh Friedländerovy reakce katalyzované Cu3(BTC)2 (BTC = benzen 1,3,5 trikarboxylová kyselina), což je mikroporézní látka pařící mezi tzv. Metal Organic Frameworks. Byly prozkoumány i možné reakční cesty nekatalyzované a kysele katalyzované reakce, a to v plynné fázi a v rozpouštědle. Vhodnost Cu3(BTC)2 jako katalyzátoru Friedländerovy reakce je diskutována na základě získaných dat. The mechanism of Friedlander reaction was investigated theoretically. The main objective was to find a reaction path of Friedlander reaction catalyzed by Cu3(BTC)2 (BTC = benzene-1,3,5-tricarboxylic acid), a microporous metal organic framework. In addition, possible mechanisms of non-catalyzed and acid-catalyzed reaction were investigated in the gas phase and in the solution. The suitability of Cu3(BTC)2 as catalyst for Friedlander reaction is discussed based on the computational results obtained.
Keywords: catalysis; density functional theory; Friedlander reaction; metal organic framework; reaction mechanism; DFT; Friedländerova reakce; katalýza; mechanismus reakce; MOF

Institution: Charles University Faculties (theses) (web)
Document availability information: Available in the Charles University Digital Repository.
Original record: http://hdl.handle.net/20.500.11956/38136

Permalink: http://www.nusl.cz/ntk/nusl-302393


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Universities and colleges > Public universities > Charles University > Charles University Faculties (theses)
Academic theses (ETDs) > Bachelor's theses