[Jmol-users] mapping electrostatic potential

[Jeff H. <jh...@de...>]

Everyone,

I was talking with a colleague earlier today about nucleophiles and  
electrophiles and how to visualize these in modeling programs.  Of  
course one could map electrostatic potential onto a surface.  Often  
times it is difficult though to clearly see where the nucleophilic and  
electrophilic sites are in the molecule.  We were wondering if it  
might be possible to not only map a color to the surface but also  
adjust the size of the surface according to electrostatic potential.   
In other words, the higher the potential the further the surface  
extends from the nucleus up to a limit of the Van der Waals radius.   
Thus an electrophilic site would not only be appropriately colored,  
but it would also be larger than sites with little potential and the  
same for nucleophilic sites.

So has anyone ever seen something like this?  Would it be possible?   
Would it even be desirable or is this something better left not done?


Jeff


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Jeff Hansen
Department of Chemistry and Biochemistry
DePauw University
602 S. College Ave.
Greencastle, IN 46135
jh...@de...
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