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Algorithm to test the structural plausibility of a proposed elementary reaction

✍ Scribed by Raúal E. Valdés-Pérez

Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
633 KB
Volume
14
Category
Article
ISSN
0192-8651

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✦ Synopsis

An algorithm is introduced that tests whether a proposed elementary reaction can be realized within a specified number of cleavages and formations of covalent bonds. This is related to the problem of computing the minimum chemical distance of a given stoichiometry, but differs from it in important ways that are exploited in the algorithm design. One application of the algorithm is as a filter in MECHEM-a computer aid for the elucidation of reaction pathways. In that application, reaction steps implying more changes to covalent bonds than a given threshold are ruled implausible, and in practice such tests need to be carried out many thousands of times. Future applications of the algorithm can be expected because the question addressed is a fundamental one: What elementary reactions can occur? 0 1993 by John Wiley & Sons, Inc.

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