Abstract
A recent book by Roald Hoffmann explains for a general audience the
methods of Chemistry, and includes a chapter on the experimental study
of chemical reaction mechanisms which accurately describes the
methodological status quo. As an expository vehicle, the book cites a
1960's study of the photolysis of ethane notable for the simplicity of
the chemistry and the crisp and surprising character of the
experimental observations. We use Hoffmann's exposition, and his
colorful depiction of current methodological weaknesses, to argue for
a chemist/computer collaborative search for the simpler mechanistic
hypotheses consistent with experiment. The authors have used this
method elsewhere to make specialized chemical contributions that are
uniquely enabled by the man--machine interaction.
full paper
pdf