On Mon, May 18, 2015, jacob wick wrote:
>
> I have two crystals of polymorphs (having same composition but different
> crystal structure).
>
> I want to know which one is more stable. Is it possible to analyse which
> one is more stable than the other using amber.
>
> I believe that simple minimization of the two systems and analyzing the
> energy profile, I can conclude that which one is more stable.
This is unlikely to be generally successful: more complex force fields (or
quantum chemistry evaluations), free energy considerations generally seem
to be needed to discriminate among (organic) polymorphs. See:
Predicting crystal structures of organic compounds By: Price, Sarah L.
Chemical Society Reviews Volume: 43 Issue: 7 Pages: 2098-2111
Published: 2014
for a recent review.
....dac
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Received on Mon May 18 2015 - 05:30:06 PDT
