Subject: Strain Energies

From: Gary Breton <[email-masked]>
Date: Mon, 19 Nov 2001 10:18:00 -0500

Hello all,

I have need of estimating the total change in strain energy from 2 starting
compounds to 2 products in a hypothetical isodesmic reaction.

I am aware that strain energies can be calculated by subtracting a
hypothetical Hf of an "unstrained" model compound (as derived from tables
such as Benson's group additivity tables) from the actual or calculated heat
of formation of a compound.  Unfortunately, however, I am interested in
compounds for which Benson's empirical data is not (apparently) available.

The question then: Is there an alternative way in which to estimate the
total change in strain energy in an isodesmic reaction.  Do MM calculations
on an isodesmic reaction have any meaning whatsoever?

Thank you for all your help!

Gary W. Breton
Chair and Associate Professor
Department of Chemistry
Berry College
PO Box 495016
Mount Berry, GA 30149

"There's a light at the
end of the tunnel, but it
may be an oncoming train"