mekelleche 发表于 2020-10-3 18:29
Please Professor Tian Lu, is it possible to use the van der Waals surface ?

The figure in #5 just corresponds to the ESP map on vdW surface.

Dear wzkchem5,
yes I mean that

mekelleche 发表于 2020-10-3 18:29
Please Professor Tian Lu, is it possible to use the van der Waals surface ?

Your question does not seem very clear. Do you mean whether you can use the electrostatic potential calculated on the vdW surface as predictor of regioselectivity?

Please Professor Tian Lu, is it possible to use the van der Waals surface ?

Please check Section 4.A.4 of Multiwfn manual, there is a comprehensive review of available methods that can be used in predicting reactive sites.

I think the energy barrier and spin densities are the strong evidence for the selectivity.

Electrostatic potentials, atomic charges, atomic spin densities, just to name a few.
But after all the most convincing evidence comes from an actual calculation of the reaction barriers. Even barriers at the semiempirical level prove more reliable than conceptual DFT or population analysis descriptors at the DFT level, as long as the semiempirical electronic structure is qualitatively correct.