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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From Regioselectivity (Intramolecular <strong>Reactivity</strong> Sequence)<br />
to an Intermolecular <strong>Reactivity</strong> Sequence<br />
Comparison between ethylation <strong>and</strong> isopropylation of benzene.<br />
starting from ethylene <strong>and</strong> propene (one step reaction)<br />
E A (kJmol -1 ) k (400K) η c<br />
*<br />
η H ∆E el<br />
114.2 4.8 10 -23 0.174 0.331 -0.0253<br />
106.0 2.0 10 -21 0.357 0.343 -0.0564<br />
* C-atom of ethene or propene protonated by the acid proton<br />
of the zeolite ( values in adsorption complex)<br />
• sequence of k <strong>and</strong> E A in agreement with experiment (Corma et al, J.Cat., 192,<br />
163 (2000)): isopropylation more favored<br />
• hard – hard interaction - acidic proton of zeolite<br />
- C atom of the alkene that is protonated more<br />
favored in isopropylation<br />
A.M.Vos, R.A.Schoonheydt, F.De Proft, P.Geerlings, J.Phys.Chem B, 107, 2001 (2003)<br />
Pag.<br />
30-9-2008 28
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