AMBER Archive (2005)

Subject: Re: AMBER: D-enantiomers

From: FyD (fyd_at_u-picardie.fr)
Date: Thu Sep 22 2005 - 07:15:49 CDT

Quoting Peter Gannett <pgannett_at_hsc.wvu.edu>:

> Point taken. It still seems a bit odd that the charges should change.

Odd, but true ;-)
Two dia. could have different global minima/conformatiom -> different charges

> The connectivity is more or less the same (albeit different stereochem).

The connectivity is related to the topology, and the connectivities 'can'
obviously be the same in enantio./dia. But it is not because the connectivities
are the same that the charges have to be the same...

> I would think that the charges on atoms would be more dependent on
> hybridization and substitution that stereo chemistry.

It is known that charges are greatly affected by H-Bond/Conformation and
slightly by mol. orientation (and all the corresponding derivatives 'can'
present the same topology).

> Perhaps this is a 'sometimes' thing since stereochemistry and orbital
> alignment are related, affect reactivity, and probably things like
> charge.
> Are you aware of anyone that has explored this computationally?

I would be interested to know also ;-)

regards, Francois

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