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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3.1 Br∅nsted Acid <strong>Catalysis</strong> by Zeolites –<br />
Methylation of benzene/toluene<br />
• Two – or single step proces → reaction profile<br />
• Rate constants<br />
• Influence of substituent<br />
• Interpretation within conceptual <strong>DFT</strong> context<br />
• 4T cluster model (1Al; 3 Si)<br />
• <strong>DFT</strong>: B3LYP<br />
rate constants<br />
reactivity descriptors<br />
Pag.<br />
30-9-2008 22
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