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Algorithm to infer the structures of molecular formulas within a reaction pathway

✍ Scribed by Raúl E. Valdés-Pérez

Publisher
John Wiley and Sons
Year
1994
Tongue
English
Weight
969 KB
Volume
15
Category
Article
ISSN
0192-8651

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✦ Synopsis

MECHEM is a computer aid for elucidation of reaction pathways that was developed over the last 5 years. The program searches systematically and comprehensively for the simplest multistep reaction pathways (or mechanisms) that are consistent with the experimental constraints formulated by the experimentalist, any ad hoc assumptions, and the program's internal theory. Previous articles have reported the basic pathway-generation algorithm and another algorithm that tests the structural soundness of individual steps. This article introduces an algorithm to solve another basic problem: Given a multistep pathway containing a mixture of molecular structures and formulas, assign possible structures to the formulas while obeying (and exploiting) the constraint imposed by the pathway steps. With this new algorithm, MECHEM is now approaching competence as an interactive tool for elucidating some catalytic reaction pathways, which is the current chemical focus. & Sons, Inc.

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