Collect. Czech. Chem. Commun. 1985, 50, 1433-1449

Reaction mechanism graphs

Jaroslav Kočaa, Milan Kratochvílb and Vladimír Kvasničkac

a Department of Organic Chemistry, Faculty of Sciences, Purkyně University, 611 37 Brno
b Research Institute of Pure Chemicals, Lachema, 621 33 Brno
c Department of Mathematics, Faculty of Chemistry, Slovak Institute of Technology, 812 37 Bratislava


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.