Oh, ok. Great! Enjoy.
On Wed, Aug 25, 2010 at 6:59 AM, Pshemak Maslak <[email protected]> wrote:
> On 8/24/2010 6:57 PM, Robert Hanson wrote:
>
>
>
> 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.
>
>
>
>
> I was referring exactly to such maps (HOMO or LUMO mapped on vdW total
> electron density surface). I have seen them and even used some in my
> teaching (Spartan-generated static images) for example in nucleophilic
> addition to enones (LUMO/vdW in 1,2- vs 1,4 addition in 2-methyl and 3
> methyl-cyclohexanones, and HOMO/vdW in some electrophilic aromatic
> substitution cases).
>
> I am looking forward to trying them with Jmol, but there is just not enough
> time for all the exciting possibilities :-).
>
>
--
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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