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  Home > JCE Print > Journal of Chemical Education > Issues > 2000  > February  >
In the Classroom
Proposed Methodological Improvement in the Elucidation of Chemical Reaction Mechanisms Based on Chemist-Computer Interaction
Andrew V. Zeigarnik, Raúl E. Valdés-Pérez, and Brian S. White
Computer Science Department, Carnegie Mellon University, Pittsburgh, PA 15213
Cover
February 2000
Vol. 77 No. 2
p. 214
Abstract
A recent book by Roald Hoffmann explains for a general audience the methods of chemistry. It 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 1960s 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. We have used this method elsewhere to make specialized chemical contributions that are uniquely enabled by the man-machine interaction. The methods can be useful in the classroom to teach the specific skills needed by mechanistic chemists.
More Information
*  Citation
 Zeigarnik, Andrew V.; Valdés-Pérez, Raúl E.; White, Brian S. J. Chem. Educ. 2000 77 214.
*  Keywords
 Computational Chemistry; Mechanisms; History / Philosophy; Chemical Education Research
*  History
 Created:
Last Updated:		 January 5, 2000
April 15, 2005
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