Reaction mechanism graphs
- 1 January 1985
- journal article
- Published by Institute of Organic Chemistry & Biochemistry in Collection of Czechoslovak Chemical Communications
- Vol. 50 (7) , 1433-1449
- https://doi.org/10.1135/cccc19851433
Abstract
The concept of reaction mechanism graphs has been introduced. These graphs describe the decomposition of an arbitrary organic reaction into its most elementary mechanistic steps representing heterolytic or homolytic dissociation and association processes, etc.. A clustering method of reaction mechanism graphs with the same number of elementary steps is specified. The suggested formalism was successfully used in our preliminary computer analysis of reaction mechanism.Keywords
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