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Proposed Methodological Improvement in the Elucidation of Chemical Reaction Mechanisms Based on Chemist-Computer Interaction

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Andrew V. Zeigarnik , Raúl E. Valdés-Pérez and Brian S. White

Computer Science Department, Carnegie Mellon University, Pittsburgh, PA 15213

J. Chem. Educ., 2000, 77 (2), p 214

DOI: 10.1021/ed077p214

Publication Date (Web): February 1, 2000

Section:

History, Education, and Documentation

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.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

History / Philosophy

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

Computational Chemistry

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This article has been cited by 1 ACS Journal articles (1 most recent appear below).

How Hard Is Mechanism Elucidation in Catalysis? Combinatorial Analysis of C1 Chemistry
Raúl E. Valdés-Pérez and Andrew V. Zeigarnik
Journal of Chemical Information and Computer Sciences2000 40 (3), 833-838
- How Hard Is Mechanism Elucidation in Catalysis? Combinatorial Analysis of C1 Chemistry
  Raúl E. Valdés-Pérez and Andrew V. Zeigarnik
  Journal of Chemical Information and Computer Sciences2000 40 (3), 833-838
  Most chemical reactions occur over multiple steps whose identity is elucidated by experiment, yielding a reaction mechanism. Knowledge of cognitive science suggests that mechanism elucidation can be viewed as a knowledge-guided search within a ...
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