DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
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3. Some applications of global <strong>and</strong> local softness <strong>and</strong><br />
hardness in <strong>Catalysis</strong><br />
Kinetics of acid catalyzed electrophilic aromatic substitution reactions<br />
Friedel Crafts alkylation<br />
functionalization of aromatic molecules<br />
Traditionally: homogeneous Lewis acid catalysis<br />
Nowadays: more <strong>and</strong> more heterogeneous Br∅nsted acid catalysis: zeolites<br />
? Mechanism – number of steps<br />
- nature of the alkylating reagent<br />
• non-empirical ab initio evaluation of reaction profiles <strong>and</strong> rate constants<br />
• interpretation of the results in conceptual <strong>DFT</strong> context (MHP, HSAB)<br />
Alkylation of benzene/toluene<br />
Role of various domains of Quantum Chemistry<br />
• methanol/ethene/propene<br />
Br∅nsted Acid <strong>Catalysis</strong><br />
• CH 3 F, CH 3 Cl, CH 3 OH<br />
Lewis Acid <strong>Catalysis</strong><br />
in combination with BF 3 , AlCl 3 , Al(OH) 3<br />
30-9-2008 Pag. 21
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