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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What about effects on local descriptors, eg, Fukui function?<br />
Some introductory results on ethylene<br />
f + (r)<br />
f - (r)<br />
V=9x10 3 au<br />
Fukui function for nucleophilic attack (f + (r)) is dramatically affected by the confinement,<br />
whereas fukui function for electrophilic attack f - (r) is hardly affected<br />
Reason: artificial binding , due to the potential barrier, of the extra electron in the anion<br />
(cfr. evaluation- technique for negative electron affinities)<br />
N. Sablon, F. De Proft, P.Geerlings, D.J.Tozer, PCCP, 9, 5880 (2007)<br />
F.De Proft, N. Sablon, D.J.Tozer, P.Geerlings, Farad.Discussions, 135, 151 (2006)<br />
Confinement influences shape of the Fukui function <strong>and</strong><br />
thereby also regioselectivity reactivity<br />
A. Borgoo, F. De Proft, P. Geerlings, D.J.Tozer, ICCMSE 2008, Am.Inst. Phys.Conf. Proceedings, in press<br />
Pag.<br />
30-9-2008 44
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