APPLICATION OF GRAPH-THEORY TO CHEMICAL-KINETICS .2. TOPOLOGICAL SPECIFICITY OF SINGLE-ROUTE REACTION-MECHANISMS

Graph-theoretical methods for describing complex chemical reactions ar e reviewed and directed bipartite graphs are found to be the most conv enient ones. Subgraphs of reaction intermediates are advocated as a to ol for identifying and classifying reaction mechanisms. The notion of reaction intermediate is revisited, and the special class of dualistic intermediates is defined. The topological analysis of the single-rout e mechanisms resulted in identifying three classes of these mechanisms : catalytic, noncatalytic, and mixed, the latter including among other s autocatalytic and autoinhibition reactions. The graph-theoretical ba sis is thus provided for the mechanistic classification of complex mul tiroute reactions.