DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel

• Ambiguity in the definition
various proposals
For a recent critical account:
P.K.Chattaraj, D.R. Roy, P.Geerlings, M.Torrent-Sucarrat, Theor.Chem.Acc., 118, 923 (2007)
In the work presented here: two relatively simple approaches:
• M.Berkowitz, S.K. Ghosh, R.G. Parr, J. Am.Chem.Soc., 107, 6811 (1985)
η
1
N
( r) ∼ V ( r)
el
Cfr. Molecular Electrostatic Potential
( )
MEP r
( r ')
Z ρ dr '
A
= ∑ −
R − r
∫
r ' − r
A
A
• P. Geerlings, A.M. Vos, R.A. Schoonheydt, J.Mol. Struct. (THEOCHEM), 762, 69 (2006)
(A.Goursot Volume)
η ∼
A
N
N
A
ZA
= Cte
QA
η
A
∼
N
Pag.
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