Subject: Soln relevance of MOPAC geometries

From: "Hr Dr. S. Shapiro" <[email-masked]>
Date: Wed, 23 Nov 1994 15:25:17 +0100 (MET)

Dear Colleagues;

     I am curious about the relevance (if any) of small molecular weight or-
ganic molecules whose geometries are optimised using MOPAC to the geometries
assumed by these same molecules in either an aqueous or a non-aqueous sol-
vent environment.

     It is my understanding (please correct me if I am wrong) that the opti-
mised geometries generated by MOPAC correspond to those single, isolated
molecules in the gas phase or in vacuo.  That being the case, are MOPAC-
optimised geometries relevant to the study of small molecular weight mole-
cules in, e.g., a solution of water?  a solution of acetone?  a solution of
hexane?

     Of course, any references or citations that DIRECTLY address this prob-
lem are most certainly welcome.

Yours sincerely,

(Dr.) S. Shapiro
Institut fuer orale Mikrobiologie und allgemeine Immunologie
Zentrum fuer Zahn-, Mund-, und Kieferheilkunde der Universitaet Zuerich
Plattenstrasse 11
Postfach
CH-8028 Zuerich, Switzerland

Internet: [email-masked]
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