On Tue, Aug 24, 2010 at 3:45 PM, Pshemak Maslak <[email protected]> wrote:
> On 8/24/2010 4:28 PM, Robert Hanson wrote:
> > Has anyone tried this?
> >
> > isosurface molecular map mo homo
> >
> > It seems to me that's an interesting way to see where a model might
> > react.
>
>
> > Bob
>
> Both HOMO and LUMO maps of that kind are "standard" tools in Spartan,
> occasionally quite useful in predicting regiochemistry.
>
>
right -- but have you ever seen it mapped onto the molecular surface? That's
what I found interesting. I doubt it, because the molecular surface is
generally a biomolecular visualization, not small-molecule. I'm thinking
that it is interesting, though, because it basically superimposes Van der
Waals information and MO information.
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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