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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Transition States<br />
C m<br />
H 3Cb<br />
X 1<br />
H 2<br />
X 3<br />
X<br />
M 2<br />
tsM_Al(OH) 3<br />
tsM_BF 3<br />
tsM_AlCl 3<br />
C m<br />
CbH2 O 2<br />
O 3<br />
O 1<br />
Al<br />
tsM_L-site<br />
• concerted, not synchronous, pathway with cyclic<br />
transition structure<br />
• migrating methyl group<br />
• planar<br />
• charge ~ +0.35 a.u.<br />
Pag.<br />
30-9-2008 31
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